From 206e383cfc6b60295eb105e2a39687552c537123 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Fri, 18 Aug 2023 19:07:23 +0100 Subject: [PATCH 01/49] Use OOP forcefields --- mdpow/equil.py | 441 ++++++++++++++++++------------ mdpow/forcefields.py | 377 +++++++++++++++++-------- mdpow/templates/system.top | 14 +- mdpow/templates/system_octwet.top | 16 +- mdpow/tests/test_forcefields.py | 2 +- 5 files changed, 547 insertions(+), 303 deletions(-) diff --git a/mdpow/equil.py b/mdpow/equil.py index 56d79f40..6a18de9c 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -29,9 +29,12 @@ .. autodata:: DIST """ import pickle +import re import os, errno import shutil +from string import Template +from typing import Optional import MDAnalysis as mda @@ -47,7 +50,8 @@ from .restart import Journalled import logging -logger = logging.getLogger('mdpow.equil') + +logger = logging.getLogger("mdpow.equil") # ITP <-- forcefields.get_solvent_model(id).itp # BOX <-- forcefields.get_solvent_model(id).coordinates @@ -56,7 +60,14 @@ # TODO: change to water distance 1.2 in the future (1.0 for # compatibility with our SAMPL5 runs) #: minimum distance between solute and box surface (in nm) -DIST = {'water': 1.0, 'octanol': 1.5, 'cyclohexane': 1.5, 'wetoctanol': 1.5, 'toluene': 1.5} +DIST = { + "water": 1.0, + "octanol": 1.5, + "cyclohexane": 1.5, + "wetoctanol": 1.5, + "toluene": 1.5, +} + class Simulation(Journalled): """Simple MD simulation of a single compound molecule in water. @@ -76,35 +87,64 @@ class Simulation(Journalled): """ #: Keyword arguments to pre-set some file names; they are keys in :attr:`Simulation.files`. - filekeys = ('topology', 'processed_topology', 'structure', 'solvated', 'ndx', - 'energy_minimized', 'MD_relaxed', 'MD_restrained', 'MD_NPT') + filekeys = ( + "topology", + "processed_topology", + "structure", + "solvated", + "ndx", + "energy_minimized", + "MD_relaxed", + "MD_restrained", + "MD_NPT", + ) topdir_default = "Equilibrium" dirname_default = os.path.curdir - solvent_default = 'water' + solvent_default = "water" #: Coordinate files of the full system in increasing order of advancement of #: the protocol; the later the better. The values are keys into :attr:`Simulation.files`. - coordinate_structures = ('solvated', 'energy_minimized', 'MD_relaxed', - 'MD_restrained', 'MD_NPT') - checkpoints = ('solvated','energy_minimized','MD_relaxed','MD_restrained','MD_NPT') - + coordinate_structures = ( + "solvated", + "energy_minimized", + "MD_relaxed", + "MD_restrained", + "MD_NPT", + ) + checkpoints = ( + "solvated", + "energy_minimized", + "MD_relaxed", + "MD_restrained", + "MD_NPT", + ) #: Check list of all methods that can be run as an independent protocol; see also #: :meth:`Simulation.get_protocol` and :class:`restart.Journal` - protocols = ("MD_NPT", "MD_NPT_run", # *_run as dummies for the ... - "MD_relaxed", "MD_relaxed_run", # ...checkpointing logic - "MD_restrained", "MD_restrained_run", - "energy_minimize", "solvate", "topology") + protocols = ( + "MD_NPT", + "MD_NPT_run", # *_run as dummies for the ... + "MD_relaxed", + "MD_relaxed_run", # ...checkpointing logic + "MD_restrained", + "MD_restrained_run", + "energy_minimize", + "solvate", + "topology", + ) #: Default Gromacs *MDP* run parameter files for the different stages. #: (All are part of the package and are found with :func:`mdpow.config.get_template`.) - mdp_defaults = {'MD_relaxed': 'NPT_opls.mdp', - 'MD_restrained': 'NPT_opls.mdp', - 'MD_NPT': 'NPT_opls.mdp', - 'energy_minimize': 'em_opls.mdp', - } - - def __init__(self, molecule=None, **kwargs): + mdp_defaults = { + "MD_relaxed": "NPT_opls.mdp", + "MD_restrained": "NPT_opls.mdp", + "MD_NPT": "NPT_opls.mdp", + "energy_minimize": "em_opls.mdp", + } + + def __init__( + self, molecule=None, ff_class: Optional[forcefields.Forcefield] = None, **kwargs + ): """Set up Simulation instance. The *molecule* of the compound molecule should be supplied. Existing files @@ -120,8 +160,11 @@ def __init__(self, molecule=None, **kwargs): :meth:`~mdpow.equil.Simulation.save`. *dirname* base directory; all other directories are created under it + *ff_class* + A :class:`mdpow.forcefields.Forcefield` instance. *forcefield* - 'OPLS-AA' or 'CHARMM' or 'AMBER' + A string representation of the forcefield, when using one of the defaults: + 'OPLS-AA' or 'CHARMM' or 'AMBER'. Not needed when :arg:`ff_class` is specified. *solvent* 'water' or 'octanol' or 'cyclohexane' or 'wetoctanol' or 'toluene' *solventmodel* @@ -142,11 +185,21 @@ def __init__(self, molecule=None, **kwargs): """ self.__cache = {} - filename = kwargs.pop('filename', None) - dirname = kwargs.pop('dirname', self.dirname_default) + filename = kwargs.pop("filename", None) + dirname = kwargs.pop("dirname", self.dirname_default) - forcefield = kwargs.pop('forcefield', 'OPLS-AA') - solvent = kwargs.pop('solvent', self.solvent_default) + if ff_class is not None: + assert isinstance(ff_class, forcefields.Forcefield) + forcefield: forcefields.Forcefield = ff_class + else: + forcefield_name = kwargs.pop("forcefield", "OPLS-AA") + try: + forcefield = forcefields.ALL_FORCEFIELDS[forcefield_name] + except KeyError: + raise ValueError( + f"No forcefield called `{forcefield_name}` is implemented. Please amend the `mdpow.forcefields.ALL_FORCEFIELDS` dictionary if you think it should be." + ) + solvent = kwargs.pop("solvent", self.solvent_default) # mdp files --- should get values from default runinput.cfg # None values in the kwarg mdp dict are ignored # self.mdp: key = stage, value = path to MDP file @@ -154,25 +207,36 @@ def __init__(self, molecule=None, **kwargs): # 'water' will choose the default ('tip4p'), other choices are # 'tip3p', 'spc', 'spce', 'm24', for water; no choices # available for 'cyclohexane' and 'octanol' - solventmodel = kwargs.pop('solventmodel', None) - - mdp_kw = kwargs.pop('mdp', {}) - self.mdp = dict((stage, config.get_template(fn)) for stage,fn in self.mdp_defaults.items()) - self.mdp.update(dict((stage, config.get_template(fn)) for stage,fn in mdp_kw.items() if fn is not None)) + solventmodel = kwargs.pop("solventmodel", None) + + mdp_kw = kwargs.pop("mdp", {}) + self.mdp = dict( + (stage, config.get_template(fn)) for stage, fn in self.mdp_defaults.items() + ) + self.mdp.update( + dict( + (stage, config.get_template(fn)) + for stage, fn in mdp_kw.items() + if fn is not None + ) + ) if molecule is None and filename is not None: # load from pickle file self.load(filename) self.filename = filename - kwargs = {} # for super + kwargs = {} # for super else: - self.molecule = molecule or 'DRUG' + self.molecule = molecule or "DRUG" self.dirs = AttributeDict( - basedir=realpath(dirname), # .../Equilibrium/ - includes=list(asiterable(kwargs.pop('includes',[]))) + [config.includedir], - ) + basedir=realpath(dirname), # .../Equilibrium/ + includes=list(asiterable(kwargs.pop("includes", []))) + + [config.includedir], + ) # pre-set filenames: keyword == variable name - self.files = AttributeDict([(k, kwargs.pop(k, None)) for k in self.filekeys]) + self.files = AttributeDict( + [(k, kwargs.pop(k, None)) for k in self.filekeys] + ) self.deffnm = kwargs.pop("deffnm", "md") if self.files.topology: @@ -184,28 +248,31 @@ def __init__(self, molecule=None, **kwargs): self.forcefield = forcefield self.solvent_type = solvent self.solventmodel_identifier = forcefields.get_solvent_identifier( - solvent, - model=solventmodel, - forcefield=forcefield, - ) + solvent, + model=solventmodel, + forcefield=forcefield, + ) if self.solventmodel_identifier is None: msg = "No parameters for solvent {0} and solventmodel {1} available.".format( - solvent, solventmodel) + solvent, solventmodel + ) logger.error(msg) raise ValueError(msg) self.solventmodel = forcefields.get_solvent_model( self.solventmodel_identifier, forcefield=forcefield, - ) + ) - distance = kwargs.pop('distance', None) + distance = kwargs.pop("distance", None) distance = distance if distance is not None else DIST[solvent] - self.solvent = AttributeDict(itp=self.solventmodel.itp, - box=self.solventmodel.coordinates, - distance=distance) + self.solvent = AttributeDict( + itp=self.solventmodel.itp, + box=self.solventmodel.coordinates, + distance=distance, + ) - self.filename = filename or self.solvent_type+'.simulation' + self.filename = filename or self.solvent_type + ".simulation" super(Simulation, self).__init__(**kwargs) @@ -220,12 +287,14 @@ def save(self, filename=None): """ if filename is None: if self.filename is None: - self.filename = filename or self.solvent_type+'.simulation' - logger.warning("No filename known, saving instance under name %r", self.filename) + self.filename = filename or self.solvent_type + ".simulation" + logger.warning( + "No filename known, saving instance under name %r", self.filename + ) filename = self.filename else: self.filename = filename - with open(filename, 'wb') as f: + with open(filename, "wb") as f: pickle.dump(self, f) logger.debug("Instance pickled to %(filename)r" % vars()) @@ -233,10 +302,10 @@ def load(self, filename=None): """Re-instantiate class from pickled file.""" if filename is None: if self.filename is None: - self.filename = self.molecule.lower() + '.pickle' + self.filename = self.molecule.lower() + ".pickle" logger.warning("No filename known, trying name %r", self.filename) filename = self.filename - with open(filename, 'rb') as f: + with open(filename, "rb") as f: instance = pickle.load(f) self.__dict__.update(instance.__dict__) logger.debug("Instance loaded from %(filename)r" % vars()) @@ -248,6 +317,7 @@ def make_paths_relative(self, prefix=os.path.curdir): check :attr:`mdpow.equil.Simulation.dirs.includes` and adjust manually if necessary. """ + def assinglet(m): if len(m) == 1: return m[0] @@ -272,10 +342,13 @@ def assinglet(m): self.mdp[key] = fn.replace(basedir, prefix) except AttributeError: pass - logger.warning("make_paths_relative(): check/manually adjust %s.dirs.includes = %r !", - self.__class__.__name__, self.dirs.includes) + logger.warning( + "make_paths_relative(): check/manually adjust %s.dirs.includes = %r !", + self.__class__.__name__, + self.dirs.includes, + ) - def topology(self, itp='drug.itp', prm=None, **kwargs): + def topology(self, itp="drug.itp", prm=None, **kwargs): """Generate a topology for compound *molecule*. :Keywords: @@ -290,70 +363,55 @@ def topology(self, itp='drug.itp', prm=None, **kwargs): *kwargs* see source for *top_template*, *topol* """ - self.journal.start('topology') + self.journal.start("topology") - dirname = kwargs.pop('dirname', self.BASEDIR('top')) + dirname = kwargs.pop("dirname", self.BASEDIR("top")) self.dirs.topology = realpath(dirname) - setting = forcefields.get_ff_paths(self.forcefield) template = forcefields.get_top_template(self.solvent_type) - top_template = config.get_template(kwargs.pop('top_template', template)) - topol = kwargs.pop('topol', os.path.basename(top_template)) + top_template = config.get_template(kwargs.pop("top_template", template)) + topol = kwargs.pop("topol", os.path.basename(top_template)) self.top_template = top_template itp = os.path.realpath(itp) _itp = os.path.basename(itp) if prm is None: - prm_kw = '' + prm_kw = "" else: prm = os.path.realpath(prm) _prm = os.path.basename(prm) prm_kw = '#include "{}"'.format(_prm) with in_dir(dirname): + with open(top_template, "r") as f: + top_string_template = Template(f.read()) + top_string_formatted = top_string_template.substitute( + forcefield_itp=self.forcefield.forcefield_dir / "forcefield.itp", + prm_line=f'#include "{prm_kw}"' if prm_kw else "", + compound_itp=_itp, + solvent_itp=self.forcefield.forcefield_dir / self.solvent.itp, + ions_itp=self.forcefield.ions_itp, + water_itp=self.forcefield.default_water_itp, + compound_name=self.molecule, + solvent=self.solvent_type, + ) + with open(topol, "w") as f: + f.write(top_string_formatted) shutil.copy(itp, _itp) if prm is not None: shutil.copy(prm, _prm) - gromacs.cbook.edit_txt(top_template, - [(r'#include +"oplsaa\.ff/forcefield\.itp"', - r'oplsaa\.ff/', - setting[0]), - (r'#include +"compound\.itp"', - r'compound\.itp', - _itp), - (r'#include +"oplsaa\.ff/tip4p\.itp"', - r'oplsaa\.ff/tip4p\.itp', - setting[0] + self.solvent.itp), - (r'#include +"oplsaa\.ff/ions_opls\.itp"', - r'oplsaa\.ff/ions_opls\.itp', - setting[1]), - (r'#include +"compound\.prm"', - r'#include +"compound\.prm"', - prm_kw), - (r'#include +"water\.itp"', - r'water\.itp', - setting[2]), - (r'Compound', - 'solvent', - self.solvent_type), - (r'Compound', - 'DRUG', - self.molecule), - (r'DRUG\s*1', - 'DRUG', - self.molecule), - ], - newname=topol) - logger.info('[%(dirname)s] Created topology %(topol)r that includes %(_itp)r', vars()) + logger.info( + "[%(dirname)s] Created topology %(topol)r that includes %(_itp)r", vars() + ) # update known files and dirs self.files.topology = realpath(dirname, topol) if not self.dirs.topology in self.dirs.includes: self.dirs.includes.append(self.dirs.topology) - self.journal.completed('topology') - return {'dirname': dirname, 'topol': topol} + self.journal.completed("topology") + return {"dirname": dirname, "topol": topol} @staticmethod def _setup_solvate(**kwargs): @@ -385,43 +443,49 @@ def solvate(self, struct=None, **kwargs): All other arguments are passed on to :func:`gromacs.setup.solvate`, but set to sensible default values. *top* and *water* are always fixed. """ - self.journal.start('solvate') - - self.dirs.solvation = realpath(kwargs.setdefault('dirname', self.BASEDIR('solvation'))) - kwargs['struct'] = self._checknotempty(struct or self.files.structure, 'struct') - kwargs['top'] = self._checknotempty(self.files.topology, 'top') - kwargs['water'] = self.solvent.box - kwargs.setdefault('mainselection', '"%s"' % self.molecule) # quotes are needed for make_ndx - kwargs.setdefault('distance', self.solvent.distance) - - boxtype = kwargs.pop('bt', None) + self.journal.start("solvate") + + self.dirs.solvation = realpath( + kwargs.setdefault("dirname", self.BASEDIR("solvation")) + ) + kwargs["struct"] = self._checknotempty(struct or self.files.structure, "struct") + kwargs["top"] = self._checknotempty(self.files.topology, "top") + kwargs["water"] = self.solvent.box + kwargs.setdefault( + "mainselection", '"%s"' % self.molecule + ) # quotes are needed for make_ndx + kwargs.setdefault("distance", self.solvent.distance) + + boxtype = kwargs.pop("bt", None) boxtype = boxtype if boxtype is not None else "dodecahedron" if boxtype not in ("dodecahedron", "triclinic", "cubic", "octahedron"): - msg = "Invalid boxtype '{0}', not suitable for 'gmx editconf'.".format(boxtype) + msg = "Invalid boxtype '{0}', not suitable for 'gmx editconf'.".format( + boxtype + ) logger.error(msg) raise ValueError(msg) - kwargs['bt'] = boxtype + kwargs["bt"] = boxtype - kwargs['includes'] = asiterable(kwargs.pop('includes',[])) + self.dirs.includes + kwargs["includes"] = asiterable(kwargs.pop("includes", [])) + self.dirs.includes params = self._setup_solvate(**kwargs) - self.files.structure = kwargs['struct'] - self.files.solvated = params['struct'] - self.files.ndx = params['ndx'] + self.files.structure = kwargs["struct"] + self.files.solvated = params["struct"] + self.files.ndx = params["ndx"] # we can also make a processed topology right now self.processed_topology(**kwargs) - self.journal.completed('solvate') + self.journal.completed("solvate") return params def processed_topology(self, **kwargs): """Create a portable topology file from the topology and the solvated system.""" if self.files.solvated is None or not os.path.exists(self.files.solvated): self.solvate(**kwargs) - kwargs['topol'] = self.files.topology - kwargs['struct'] = self.files.solvated - kwargs['includes'] = self.dirs.includes + kwargs["topol"] = self.files.topology + kwargs["struct"] = self.files.solvated + kwargs["includes"] = self.dirs.includes self.files.processed_topology = gromacs.cbook.create_portable_topology(**kwargs) return self.files.processed_topology @@ -432,55 +496,71 @@ def energy_minimize(self, **kwargs): :meth:`~mdpow.equil.Simulation.solvate` step has been carried out previously all the defaults should just work. """ - self.journal.start('energy_minimize') + self.journal.start("energy_minimize") - self.dirs.energy_minimization = realpath(kwargs.setdefault('dirname', self.BASEDIR('em'))) - kwargs['top'] = self.files.topology - kwargs.setdefault('struct', self.files.solvated) - kwargs.setdefault('mdp', self.mdp['energy_minimize']) - kwargs['mainselection'] = None - kwargs['includes'] = asiterable(kwargs.pop('includes',[])) + self.dirs.includes + self.dirs.energy_minimization = realpath( + kwargs.setdefault("dirname", self.BASEDIR("em")) + ) + kwargs["top"] = self.files.topology + kwargs.setdefault("struct", self.files.solvated) + kwargs.setdefault("mdp", self.mdp["energy_minimize"]) + kwargs["mainselection"] = None + kwargs["includes"] = asiterable(kwargs.pop("includes", [])) + self.dirs.includes params = gromacs.setup.energy_minimize(**kwargs) - self.files.energy_minimized = params['struct'] + self.files.energy_minimized = params["struct"] - self.journal.completed('energy_minimize') + self.journal.completed("energy_minimize") return params def _MD(self, protocol, **kwargs): """Basic MD driver for this Simulation. Do not call directly.""" self.journal.start(protocol) - kwargs.setdefault('dirname', self.BASEDIR(protocol)) - kwargs.setdefault('deffnm', self.deffnm) - kwargs.setdefault('mdp', config.get_template('NPT_opls.mdp')) - self.dirs[protocol] = realpath(kwargs['dirname']) - setupMD = kwargs.pop('MDfunc', gromacs.setup.MD) - kwargs['top'] = self.files.topology - kwargs['includes'] = asiterable(kwargs.pop('includes',[])) + self.dirs.includes - kwargs['ndx'] = self.files.ndx - kwargs['mainselection'] = None # important for SD (use custom mdp and ndx!, gromacs.setup._MD) - self._checknotempty(kwargs['struct'], 'struct') - if not os.path.exists(kwargs['struct']): + kwargs.setdefault("dirname", self.BASEDIR(protocol)) + kwargs.setdefault("deffnm", self.deffnm) + kwargs.setdefault("mdp", config.get_template("NPT_opls.mdp")) + self.dirs[protocol] = realpath(kwargs["dirname"]) + setupMD = kwargs.pop("MDfunc", gromacs.setup.MD) + kwargs["top"] = self.files.topology + kwargs["includes"] = asiterable(kwargs.pop("includes", [])) + self.dirs.includes + kwargs["ndx"] = self.files.ndx + kwargs[ + "mainselection" + ] = None # important for SD (use custom mdp and ndx!, gromacs.setup._MD) + self._checknotempty(kwargs["struct"], "struct") + if not os.path.exists(kwargs["struct"]): # struct is not reliable as it depends on qscript so now we just try everything... - struct = gromacs.utilities.find_first(kwargs['struct'], suffices=['pdb', 'gro']) + struct = gromacs.utilities.find_first( + kwargs["struct"], suffices=["pdb", "gro"] + ) if struct is None: - logger.error("Starting structure %(struct)r does not exist (yet)" % kwargs) - raise IOError(errno.ENOENT, "Starting structure not found", kwargs['struct']) + logger.error( + "Starting structure %(struct)r does not exist (yet)" % kwargs + ) + raise IOError( + errno.ENOENT, "Starting structure not found", kwargs["struct"] + ) else: - logger.info("Found starting structure %r (instead of %r).", struct, kwargs['struct']) - kwargs['struct'] = struct + logger.info( + "Found starting structure %r (instead of %r).", + struct, + kwargs["struct"], + ) + kwargs["struct"] = struct # now setup the whole simulation (this is typically gromacs.setup.MD() ) - params = setupMD(**kwargs) + params = setupMD(**kwargs) # params['struct'] is md.gro but could also be md.pdb --- depends entirely on qscript - self.files[protocol] = params['struct'] + self.files[protocol] = params["struct"] # Gromacs 4.5.x 'mdrun -c PDB' fails if it cannot find 'residuetypes.dat' # so instead of fuffing with GMXLIB we just dump it into the directory try: - shutil.copy(config.topfiles['residuetypes.dat'], self.dirs[protocol]) + shutil.copy(config.topfiles["residuetypes.dat"], self.dirs[protocol]) except IOError: - logger.warning("Failed to copy 'residuetypes.dat': mdrun will likely fail to write a final structure") + logger.warning( + "Failed to copy 'residuetypes.dat': mdrun will likely fail to write a final structure" + ) self.journal.completed(protocol) return params @@ -513,11 +593,11 @@ def MD_relaxed(self, **kwargs): """ # user structure or restrained or solvated - kwargs.setdefault('struct', self.files.energy_minimized) - kwargs.setdefault('dt', 0.0001) # ps - kwargs.setdefault('runtime', 5) # ps - kwargs.setdefault('mdp', self.mdp['MD_relaxed']) - return self._MD('MD_relaxed', **kwargs) + kwargs.setdefault("struct", self.files.energy_minimized) + kwargs.setdefault("dt", 0.0001) # ps + kwargs.setdefault("runtime", 5) # ps + kwargs.setdefault("mdp", self.mdp["MD_relaxed"]) + return self._MD("MD_relaxed", **kwargs) def MD_restrained(self, **kwargs): """Short MD simulation with position restraints on compound. @@ -551,11 +631,13 @@ def MD_restrained(self, **kwargs): :class:`gromacs.manager.Manager` """ - kwargs.setdefault('struct', - self._lastnotempty([self.files.energy_minimized, self.files.MD_relaxed])) - kwargs.setdefault('mdp', self.mdp['MD_restrained']) - kwargs['MDfunc'] = gromacs.setup.MD_restrained - return self._MD('MD_restrained', **kwargs) + kwargs.setdefault( + "struct", + self._lastnotempty([self.files.energy_minimized, self.files.MD_relaxed]), + ) + kwargs.setdefault("mdp", self.mdp["MD_restrained"]) + kwargs["MDfunc"] = gromacs.setup.MD_restrained + return self._MD("MD_restrained", **kwargs) def MD_NPT(self, **kwargs): """Short NPT MD simulation. @@ -595,10 +677,12 @@ def MD_NPT(self, **kwargs): """ # user structure or relaxed or restrained or solvated - kwargs.setdefault('struct', self.get_last_structure()) - kwargs.setdefault('t',self.get_last_checkpoint()) # Pass checkpoint file from md_relaxed - kwargs.setdefault('mdp', self.mdp['MD_NPT']) - return self._MD('MD_NPT', **kwargs) + kwargs.setdefault("struct", self.get_last_structure()) + kwargs.setdefault( + "t", self.get_last_checkpoint() + ) # Pass checkpoint file from md_relaxed + kwargs.setdefault("mdp", self.mdp["MD_NPT"]) + return self._MD("MD_NPT", **kwargs) # for convenience and compatibility MD = MD_NPT @@ -617,49 +701,64 @@ def _lastnotempty(l): def get_last_structure(self): """Returns the coordinates of the most advanced step in the protocol.""" - return self._lastnotempty([self.files[name] for name in self.coordinate_structures]) + return self._lastnotempty( + [self.files[name] for name in self.coordinate_structures] + ) def get_last_checkpoint(self): """Returns the checkpoint of the most advanced step in the protocol. Relies on md.gro being present from previous simulation, assumes that checkpoint is then present. """ - return self._lastnotempty([self.files[name] for name in self.checkpoints]).replace('.gro','.cpt') + return self._lastnotempty( + [self.files[name] for name in self.checkpoints] + ).replace(".gro", ".cpt") + class WaterSimulation(Simulation): """Equilibrium MD of a solute in a box of water.""" - solvent_default = 'water' + + solvent_default = "water" dirname_default = os.path.join(Simulation.topdir_default, solvent_default) + class CyclohexaneSimulation(Simulation): """Equilibrium MD of a solute in a box of cyclohexane.""" - solvent_default = 'cyclohexane' + + solvent_default = "cyclohexane" dirname_default = os.path.join(Simulation.topdir_default, solvent_default) + class OctanolSimulation(Simulation): """Equilibrium MD of a solute in a box of octanol.""" - solvent_default = 'octanol' + + solvent_default = "octanol" dirname_default = os.path.join(Simulation.topdir_default, solvent_default) + class WetOctanolSimulation(Simulation): """Equilibrium MD of a solute in a box of wet octanol.""" - solvent_default = 'wetoctanol' + + solvent_default = "wetoctanol" dirname_default = os.path.join(Simulation.topdir_default, solvent_default) - def _setup_solvate(self, **kwargs): + def _setup_solvate(self, **kwargs): sol = gromacs.setup.solvate_sol(**kwargs) with in_dir(self.dirs.solvation, create=False): - u = mda.Universe('solvated.gro') - octanol = u.select_atoms('resname OcOH') + u = mda.Universe("solvated.gro") + octanol = u.select_atoms("resname OcOH") n = octanol.n_residues with in_dir(self.dirs.topology, create=False): - gromacs.cbook.edit_txt(self.files.topology, - [('OcOH 1', '1', n)]) + gromacs.cbook.edit_txt( + self.files.topology, [("OcOH 1", "1", n)] + ) ionkwargs = kwargs - ionkwargs['struct'] = sol['struct'] + ionkwargs["struct"] = sol["struct"] params = gromacs.setup.solvate_ion(**ionkwargs) return params + class TolueneSimulation(Simulation): """Equilibrium MD of a solute in a box of toluene.""" - solvent_default = 'toluene' - dirname_default = os.path.join(Simulation.topdir_default, solvent_default) \ No newline at end of file + + solvent_default = "toluene" + dirname_default = os.path.join(Simulation.topdir_default, solvent_default) diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 7ad9ebe3..e06e95a9 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -55,41 +55,43 @@ """ import os +from dataclasses import dataclass from collections import defaultdict +from pathlib import Path +from typing import Dict, List, Union import logging + logger = logging.getLogger("mdpow.forecefields") +HERE = Path(__file__).parent +TOP_DIR = HERE / "top" + #: Default force field. At the moment, OPLS-AA, CHARMM/CGENFF, and AMBER/GAFF #: are directly supported. However, it is not recommended to change the #: default here as this behavior is not tested. DEFAULT_FORCEFIELD = "OPLS-AA" -#------------------------------------------------------------ -# Gromacs water models -#------------------------------------------------------------ - -#: See the file ``top/oplsaa.ff/watermodels.dat`` for a description of -#: available water models that are bundled with MDPOW. -GMX_WATERMODELS_DAT=""" -tip4p TIP4P TIP 4-point, recommended -tip3p TIP3P TIP 3-point -tip5p TIP5P TIP 5-point -spc SPC simple point charge -spce SPC/E extended simple point charge -m24 M24 TIP 3-point with modified LJ (M24) -tip4pd TIP4P-D TIP 4-point with modified dispersion (TIP4P-D) -tip4pew TIP4PEW TIP 4-point modified for use with Ewald techniques (TIP4PEW) -""" +@dataclass class GromacsSolventModel(object): """Data for a solvent model in Gromacs.""" - def __init__(self, identifier, name=None, itp=None, coordinates=None, - description=None, forcefield="OPLS-AA"): + + def __init__( + self, + identifier, + name=None, + itp=None, + coordinates=None, + description=None, + forcefield="OPLS-AA", + ): self.identifier = identifier self.name = name if name is not None else str(identifier).upper() - self.itp = itp if itp is not None else self.guess_filename('itp') - self.coordinates = coordinates if coordinates is not None else self.guess_filename('gro') + self.itp = itp if itp is not None else self.guess_filename("itp") + self.coordinates = ( + coordinates if coordinates is not None else self.guess_filename("gro") + ) self.description = description self.forcefield = forcefield @@ -98,23 +100,45 @@ def guess_filename(self, extension): return self.identifier.lower() + os.extsep + str(extension) def __repr__(self): - return "<{0[name]} water: identifier={0[identifier]}, ff={0[forcefield]}>".format(vars(self)) + return ( + "<{0[name]} water: identifier={0[identifier]}, ff={0[forcefield]}>".format( + vars(self) + ) + ) + +# ------------------------------------------------------------ +# Gromacs water models +# ------------------------------------------------------------ + +#: See the file ``top/oplsaa.ff/watermodels.dat`` for a description of +#: available water models that are bundled with MDPOW. +GMX_WATERMODELS_DAT=""" +tip4p TIP4P TIP 4-point, recommended +tip3p TIP3P TIP 3-point +tip5p TIP5P TIP 5-point +spc SPC simple point charge +spce SPC/E extended simple point charge +m24 M24 TIP 3-point with modified LJ (M24) +tip4pd TIP4P-D TIP 4-point with modified dispersion (TIP4P-D) +tip4pew TIP4PEW TIP 4-point modified for use with Ewald techniques (TIP4PEW) +""" #: For some water models we cannot derive the filename for the equilibrated box #: so we supply them explicitly. SPECIAL_WATER_COORDINATE_FILES = defaultdict( lambda: None, - spc='spc216.gro', - spce='spc216.gro', - tip3p='spc216.gro', - m24='spc216.gro', - tip4pd='tip4p.gro', - tip4pew='tip4p.gro', + spc="spc216.gro", + spce="spc216.gro", + tip3p="spc216.gro", + m24="spc216.gro", + tip4pd="tip4p.gro", + tip4pew="tip4p.gro", ) -def _create_water_models(watermodelsdat): +def _create_water_models(watermodelsdat: Path) -> Dict[str, GromacsSolventModel]: models = {} - for line in GMX_WATERMODELS_DAT.split('\n'): + data = watermodelsdat.read_text() + for line in data.split('\n'): line = line.strip() if not line or line.startswith('#'): continue @@ -127,6 +151,64 @@ def _create_water_models(watermodelsdat): description=description) return models +#: See the file ``top/oplsaa.ff/watermodels.dat`` for a description of +#: available water models that are bundled with MDPOW. + +#: Dictionary of :class:`GromacsSolventModel` instances, one for each Gromacs water +#: model available under the force field directory. The keys are the water model +#: identifiers. +#: For OPLS-AA the following ones are available. +GROMACS_WATER_MODELS: Dict[str, GromacsSolventModel] = { + "tip4p": GromacsSolventModel( + "tip4p", + name="TIP4P", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip4p"], + description="TIP 4-point, recommended", + ), + "tip3p": GromacsSolventModel( + "tip3p", + name="TIP3P", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip3p"], + description="TIP 3-point", + ), + "tip5p": GromacsSolventModel( + "tip5p", + name="TIP5P", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip5p"], + description="TIP 5-point", + ), + "spc": GromacsSolventModel( + "spc", + name="SPC", + coordinates=SPECIAL_WATER_COORDINATE_FILES["spc"], + description="simple point charge", + ), + "spce": GromacsSolventModel( + "spce", + name="SPC/E", + coordinates=SPECIAL_WATER_COORDINATE_FILES["spce"], + description="extended simple point charge", + ), + "m24": GromacsSolventModel( + "m24", + name="M24", + coordinates=SPECIAL_WATER_COORDINATE_FILES["m24"], + description="TIP 3-point with modified LJ (M24)", + ), + "tip4pd": GromacsSolventModel( + "tip4pd", + name="TIP4P-D", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip4pd"], + description="TIP 4-point with modified dispersion (TIP4P-D)", + ), + "tip4pew": GromacsSolventModel( + "tip4pew", + name="TIP4PEW", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip4pew"], + description="TIP 4-point modified for use with Ewald techniques (TIP4PEW)", + ), +} + #: Use the default water model unless another water model is chosen in the #: :ref:`run input file ` file by setting the #: ``setup.watermodel`` parameter. @@ -139,11 +221,6 @@ def _create_water_models(watermodelsdat): #: DEFAULT_WATER_MODEL = "tip4p" -#: Dictionary of :class:`GromacsSolventModel` instances, one for each Gromacs water -#: model available under the force field directory. The keys are the water model -#: identifiers. -#: For OPLS-AA the following ones are available. -GROMACS_WATER_MODELS = _create_water_models(GMX_WATERMODELS_DAT) def get_water_model(watermodel=DEFAULT_WATER_MODEL): """Return a :class:`GromacsSolventModel` corresponding to identifier *watermodel*""" @@ -152,63 +229,143 @@ def get_water_model(watermodel=DEFAULT_WATER_MODEL): return GROMACS_WATER_MODELS[watermodel] except KeyError: msg = "{0} is not a valid water model: choose one from {1}".format( - watermodel, ", ".join(GROMACS_WATER_MODELS.keys())) + watermodel, ", ".join(GROMACS_WATER_MODELS.keys()) + ) logger.error(msg) raise ValueError(msg) + +@dataclass +class Forcefield: + """Contains information about files corresponding to a forcefield.""" + + name: str + solvent_models: Dict[str, GromacsSolventModel] + forcefield_dir: Path + ions_itp: Path + default_water_itp: Path + + def __post_init__(self): + """Check that the provided paths exist and populate the :attr:`water_models`.""" + for path_ in self.ff_paths: + if not path_.exists(): + raise ValueError(f"Could not find required forcefield files: {path_}") + + self.water_models: Dict[str, GromacsSolventModel] = _create_water_models(self.forcefield_dir / "watermodels.dat") + + @property + def ff_paths(self) -> List[Path]: + """Get the path to the forcefield directory and the ITP files for the ions and default water model.""" + return [self.forcefield_dir, self.ions_itp, self.default_water_itp] + + def __repr__(self) -> str: + """Get the name of the force field.""" + return self.name + + #: Other solvents (not water, see :data:`GROMACS_WATER_MODELS` for those). -new_octanol = '''Zangi R (2018) Refinement of the OPLSAA force-field - for liquid alcohols.; ACS Omega 3(12):18089-18099. - doi: 10.1021/acsomega.8b03132''' - -OPLS_SOLVENT_MODELS = { - 'octanol': GromacsSolventModel( - identifier="octanol", itp="1oct.itp", coordinates="1oct.gro"), - 'octanolnew': GromacsSolventModel( - identifier="octanol", itp="1octnew.itp", coordinates="1oct.gro", - description=new_octanol), - 'cyclohexane': GromacsSolventModel( - identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo.gro"), - 'wetoctanol': GromacsSolventModel( - identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet.gro"), - 'wetoctanolnew': GromacsSolventModel( - identifier="wetoctanol", itp="1octwetnew.itp", coordinates="1octwet.gro", - description=new_octanol), - 'toluene': GromacsSolventModel( - identifier="toluene", itp="1tol.itp", coordinates="1tol_oplsaa.gro"), - } +NEW_OCTANOL_DESC = "Zangi R (2018) Refinement of the OPLSAA force-field for liquid alcohols.; ACS Omega 3(12):18089-18099. doi: 10.1021/acsomega.8b03132" + +OPLS_AA_FF_DIR = TOP_DIR / "oplsaa.ff" +OPLS_AA = Forcefield( + "OPLS-AA", + { + "octanol": GromacsSolventModel( + identifier="octanol", itp="1oct.itp", coordinates="1oct.gro" + ), + "octanolnew": GromacsSolventModel( + identifier="octanol", + itp="1octnew.itp", + coordinates="1oct.gro", + description=NEW_OCTANOL_DESC, + ), + "cyclohexane": GromacsSolventModel( + identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo.gro" + ), + "wetoctanol": GromacsSolventModel( + identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet.gro" + ), + "wetoctanolnew": GromacsSolventModel( + identifier="wetoctanol", + itp="1octwetnew.itp", + coordinates="1octwet.gro", + description=NEW_OCTANOL_DESC, + ), + "toluene": GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_oplsaa.gro" + ), + }, + OPLS_AA_FF_DIR, + OPLS_AA_FF_DIR / "ions_opls.itp", + OPLS_AA_FF_DIR / "tip4p.itp", +) -CHARMM_SOLVENT_MODELS = { - 'octanol': GromacsSolventModel( - identifier="octanol", itp="1oct.itp", coordinates="1oct_charmm.gro"), - 'wetoctanol': GromacsSolventModel( - identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_charmm.gro"), - 'cyclohexane': GromacsSolventModel( - identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_charmm.gro"), - 'toluene': GromacsSolventModel( - identifier="toluene", itp="1tol.itp", coordinates="1tol_charmm.gro"), - } +CHARMM_FF_DIR = TOP_DIR / "charmm36-mar2019.ff" +CHARMM = Forcefield( + "CHARMM", + { + "octanol": GromacsSolventModel( + identifier="octanol", itp="1oct.itp", coordinates="1oct_charmm.gro" + ), + "wetoctanol": GromacsSolventModel( + identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_charmm.gro" + ), + "cyclohexane": GromacsSolventModel( + identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_charmm.gro" + ), + "toluene": GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_charmm.gro" + ), + }, + CHARMM_FF_DIR, + CHARMM_FF_DIR / "ions.itp", + CHARMM_FF_DIR / "tip3p.itp", +) -AMBER_SOLVENT_MODELS = { - 'octanol': GromacsSolventModel( - identifier="octanol", itp="1oct.itp", coordinates="1oct_amber.gro"), - 'wetoctanol': GromacsSolventModel( - identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_amber.gro"), - 'cyclohexane': GromacsSolventModel( - identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_amber.gro"), - 'toluene': GromacsSolventModel( - identifier="toluene", itp="1tol.itp", coordinates="1tol_amber.gro"), - } +AMBER_FF_DIR = TOP_DIR / "amber99sb.ff" +AMBER = Forcefield( + "AMBER", + { + "octanol": GromacsSolventModel( + identifier="octanol", itp="1oct.itp", coordinates="1oct_amber.gro" + ), + "wetoctanol": GromacsSolventModel( + identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_amber.gro" + ), + "cyclohexane": GromacsSolventModel( + identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_amber.gro" + ), + "toluene": GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_amber.gro" + ), + }, + AMBER_FF_DIR, + AMBER_FF_DIR / "ions.itp", + AMBER_FF_DIR / "tip3p.itp", +) + +ALL_FORCEFIELDS: Dict[str, Forcefield] = { + "OPLS-AA": OPLS_AA, + "CHARMM": CHARMM, + "AMBER": AMBER, +} #: Solvents available in GROMACS; the keys of the dictionary #: are the forcefields. GROMACS_SOLVENT_MODELS = { - 'OPLS-AA': OPLS_SOLVENT_MODELS, - 'CHARMM': CHARMM_SOLVENT_MODELS, - 'AMBER': AMBER_SOLVENT_MODELS, - } + "OPLS-AA": OPLS_AA.solvent_models, + "CHARMM": CHARMM.solvent_models, + "AMBER": AMBER.solvent_models, +} -def get_solvent_identifier(solvent_type, model=None, forcefield='OPLS-AA'): +def _get_forcefield(ff_name: str) -> Forcefield: + """Get the :class:`Forcefield` instance corresponding to a given name.""" + try: + return ALL_FORCEFIELDS[ff_name] + except KeyError: + raise ValueError(f"Forcefield `{ff_name}` not found.") + +def get_solvent_identifier(solvent_type, model=None, forcefield: Union[Forcefield, str] = OPLS_AA): """Get the identifier for a solvent model. The identifier is needed to access a water model (i.e., a @@ -230,66 +387,54 @@ def get_solvent_identifier(solvent_type, model=None, forcefield='OPLS-AA'): of OPLS-AA forcefield, the ``model`` is used to select a specific model. For other solvents and forcefields, "model" is not required. - :Returns: Either an identifier or ``None`` + :Raises ValueError: If there is no identifier found for the combination. + + :Returns: An identifier """ - + if isinstance(forcefield, str): + forcefield = _get_forcefield(forcefield) + if solvent_type == "water": - identifier = model if not model in (None, 'water') else DEFAULT_WATER_MODEL - return identifier if identifier in GROMACS_WATER_MODELS else None - if model not in GROMACS_SOLVENT_MODELS[forcefield]: - if solvent_type in GROMACS_SOLVENT_MODELS[forcefield]: + identifier = model if not model in (None, "water") else DEFAULT_WATER_MODEL + return identifier if identifier in forcefield.water_models else None + if model not in forcefield.solvent_models: + if solvent_type in forcefield.solvent_models: model = solvent_type else: model = None return model -def get_solvent_model(identifier, forcefield='OPLS-AA'): +def get_solvent_model(identifier, forcefield: Union[Forcefield, str] = OPLS_AA): """Return a :class:`GromacsSolventModel` corresponding to identifier *identifier*. If identifier is "water" then the :data:`DEFAULT_WATER_MODEL` is assumed. """ + if isinstance(forcefield, str): + forcefield = _get_forcefield(forcefield) if identifier == "water": identifier = DEFAULT_WATER_MODEL try: - return GROMACS_WATER_MODELS[identifier] + return forcefield.water_models[identifier] except KeyError: try: - return GROMACS_SOLVENT_MODELS[forcefield][identifier] + return forcefield.solvent_models[identifier] except KeyError: - msg = "No solvent model with name {0} is available.".format(identifier) + msg = "No solvent model with name {0} is available for forcefield {1}.".format(identifier, forcefield.name) logger.critical(msg) raise ValueError(msg) - -def get_ff_paths(forcefield='OPLS-AA'): - """Return a :list: containing the forcefield directory, paths of ions - and default watermodel itp files. - """ - - settings = { - 'OPLS-AA': ['oplsaa.ff/', 'oplsaa.ff/ions_opls.itp', - 'oplsaa.ff/tip4p.itp'], - 'AMBER': ['amber99sb.ff/', 'amber99sb.ff/ions.itp', - 'amber99sb.ff/tip3p.itp'], - 'CHARMM': ['charmm36-mar2019.ff/', 'charmm36-mar2019.ff/ions.itp', - 'charmm36-mar2019.ff/tip3p.itp'], - } - try: - return settings[forcefield] - except KeyError: - msg = "No forcefield with name {0} is available".format(forcefield) - logger.critical(msg) - raise ValueError(msg) - - def get_top_template(identifier): """Return the topology file template suitable for the solvent model.""" - - templates = {'water': 'system.top', 'octanol': 'system.top', - 'cyclohexane': 'system.top', 'wetoctanol': 'system_octwet.top', - 'toluene': 'system.top',} + + templates = { + "water": "system.top", + "octanol": "system.top", + "cyclohexane": "system.top", + "wetoctanol": "system_octwet.top", + "toluene": "system.top", + } try: return templates[identifier] except KeyError: diff --git a/mdpow/templates/system.top b/mdpow/templates/system.top index 21fa8baa..fefad275 100644 --- a/mdpow/templates/system.top +++ b/mdpow/templates/system.top @@ -6,22 +6,22 @@ ; to change it as needed. See the source mdpow/equil.py for details. ; Include forcefield parameters -#include "oplsaa.ff/forcefield.itp" +#include "$forcefield_itp" ; Include compound topology -#include "compound.prm" -#include "compound.itp" +$prm_line +#include "$compound_itp" ; Include solvent topology -#include "oplsaa.ff/tip4p.itp" +#include "$solvent_itp" ; Include topology for OPLS/AA ions -#include "oplsaa.ff/ions_opls.itp" +#include "$ions_itp" [ system ] ; Name -Compound DRUG in solvent +Compound $compound_name in $solvent [ molecules ] ; Compound #mols -DRUG 1 +$compound_name 1 diff --git a/mdpow/templates/system_octwet.top b/mdpow/templates/system_octwet.top index 4c8c6054..be32d0db 100644 --- a/mdpow/templates/system_octwet.top +++ b/mdpow/templates/system_octwet.top @@ -6,24 +6,24 @@ ; to change it as needed. See the source mdpow/equil.py for details. ; Include forcefield parameters -#include "oplsaa.ff/forcefield.itp" +#include "$forcefield_itp" ; Include compound topology -#include "compound.prm" -#include "compound.itp" +$prm_line +#include "$compound_itp" ; Include solvent topology -#include "oplsaa.ff/tip4p.itp" -#include "water.itp" +#include "$solvent_itp" ; Include topology for OPLS/AA ions -#include "oplsaa.ff/ions_opls.itp" +#include "$ions_itp" +#include "$water_itp" [ system ] ; Name -Compound DRUG in solvent +Compound $compound_name in $solvent [ molecules ] ; Compound #mols -DRUG 1 +$compound_name 1 ;OcOH 1 diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py index 5e95be83..37966b5d 100644 --- a/mdpow/tests/test_forcefields.py +++ b/mdpow/tests/test_forcefields.py @@ -100,7 +100,7 @@ class TestSolventModels(object): def test_get_solvent_default_water(): model = "water" defaultmodel = mdpow.forcefields.DEFAULT_WATER_MODEL - assert (mdpow.forcefields.get_solvent_model(model) is + assert (mdpow.forcefields.get_solvent_model(model) == mdpow.forcefields.GROMACS_WATER_MODELS[defaultmodel]) @staticmethod From 954f0729e16078bdf2f7fb2275f97691e09a616b Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Fri, 18 Aug 2023 19:10:40 +0100 Subject: [PATCH 02/49] Add Sphinx docstring --- mdpow/forcefields.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index e06e95a9..2b8ae2db 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -47,6 +47,9 @@ .. autoclass:: GromacsSolventModel :members: +.. autoclass:: Forcefield + :members: + .. autofunction:: get_water_model .. autofunction:: get_solvent_identifier From 0f532046c998116ee392363c7755f01e00e244ab Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 21 Aug 2023 14:10:26 +0100 Subject: [PATCH 03/49] Change template file extensions --- mdpow/templates/{system.top => system.top.template} | 0 mdpow/templates/{system_octwet.top => system_octwet.top.template} | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename mdpow/templates/{system.top => system.top.template} (100%) rename mdpow/templates/{system_octwet.top => system_octwet.top.template} (100%) diff --git a/mdpow/templates/system.top b/mdpow/templates/system.top.template similarity index 100% rename from mdpow/templates/system.top rename to mdpow/templates/system.top.template diff --git a/mdpow/templates/system_octwet.top b/mdpow/templates/system_octwet.top.template similarity index 100% rename from mdpow/templates/system_octwet.top rename to mdpow/templates/system_octwet.top.template From 2b7f3a94f11e596a9bd14414dbb93a8bd741282c Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 21 Aug 2023 17:51:32 +0100 Subject: [PATCH 04/49] [WIP] Boilerplate for Martini benzene Pow --- .gitignore | 6 + doc/examples/martini/em.mdp | 16 + doc/examples/martini/eq.mdp | 23 + doc/examples/martini/martini-benzene.ipynb | 122 + doc/examples/martini/run.mdp | 101 + doc/examples/martini/water.gro | 2707 ++++++++++++++++++++ 6 files changed, 2975 insertions(+) create mode 100644 doc/examples/martini/em.mdp create mode 100644 doc/examples/martini/eq.mdp create mode 100644 doc/examples/martini/martini-benzene.ipynb create mode 100644 doc/examples/martini/run.mdp create mode 100644 doc/examples/martini/water.gro diff --git a/.gitignore b/.gitignore index ed42a5df..53a68245 100644 --- a/.gitignore +++ b/.gitignore @@ -15,3 +15,9 @@ coverage.xml *.lock *.npz dir.csv + +# Files for the Martini example that can be downloaded at runtime +doc/examples/martini/* +!doc/examples/martini/*.mdp +!doc/examples/martini/*.ipynb +!doc/examples/martini/water.gro diff --git a/doc/examples/martini/em.mdp b/doc/examples/martini/em.mdp new file mode 100644 index 00000000..5035d5e6 --- /dev/null +++ b/doc/examples/martini/em.mdp @@ -0,0 +1,16 @@ +integrator = steep +dt = 0.02 +nsteps = 1000 +nstxout = 0 +nstvout = 0 +nstlog = 100 +nstxtcout = 100 +xtc-precision = 1000 +rlist = 1.4 +coulombtype = Reaction-Field +rcoulomb = 1.1 +epsilon_r = 15 +vdw-type = cutoff +vdw-modifier = Potential-shift-verlet +rvdw = 1.1 +constraints = none diff --git a/doc/examples/martini/eq.mdp b/doc/examples/martini/eq.mdp new file mode 100644 index 00000000..2a15bc2a --- /dev/null +++ b/doc/examples/martini/eq.mdp @@ -0,0 +1,23 @@ +dt = 0.005 +nsteps = 25000 +nstxout = 0 +nstvout = 0 +nstlog = 1000 +nstxout-compressed = 1000 +cutoff-scheme = Verlet +coulombtype = Reaction-Field +rcoulomb = 1.1 +epsilon_r = 15 +vdw-type = cutoff +vdw-modifier = Potential-shift-verlet +rvdw = 1.1 +tcoupl = v-rescale +tc-grps = System +tau-t = 1.0 +ref-t = 300 +Pcoupl = c-rescale +Pcoupltype = isotropic +tau-p = 3.0 +compressibility = 3e-4 +ref-p = 1.0 +refcoord_scaling = all diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb new file mode 100644 index 00000000..0e0d1b28 --- /dev/null +++ b/doc/examples/martini/martini-benzene.ipynb @@ -0,0 +1,122 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Example: using a different force field\n", + "\n", + "Here we show how to use MDPOW to calculate partition coefficients using an force field that isn't included in the package. To follow along, install `jupyter` in your `mdpow` environment.\n", + "\n", + "To implement a new force field, you will need:\n", + "\n", + "* `ITP` files for the molecule, the solvents, ions and also the general atom type definitions file (usually just named after the force field itself).\n", + "* `MDP` files for the energy minimisation, initial relaxation, NPT ensemble run and free energy calculation.\n", + "* Structure files (`.gro` or `.pdb`) for the solute and non-aqueous solvent. If you are using a type of water that does not come bundled with GROMACS, like in this example, you will also need to create an equilibrated box of pure water.\n", + "\n", + "The first thing we'll do is to download the files we need for Martini 3.0." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "from typing import Optional\n", + "\n", + "import requests as req\n", + "from zipfile import ZipFile\n", + "\n", + "HERE = Path(\".\")\n", + "\n", + "MARTINI_ITP = HERE / \"martini_v3.0.0.itp\"\n", + "MARTINI_IONS = HERE / \"martini_v3.0.0_ions_v1.itp\"\n", + "MARTINI_SMALL_MOLS = HERE / \"martini_v3.0.0_small_molecules_v1.itp\"\n", + "MARTINI_SOLVENTS = HERE / \"martini_v3.0.0_solvents_v1.itp\"\n", + "MARTINI_WATER = HERE / \"water.gro\"\n", + "MARTINI_OCTANOL = HERE / \"octanol.gro\"\n", + "\n", + "EM_FILE = HERE / \"em.mdp\"\n", + "EQ_FILE = HERE / \"eq.mdp\"\n", + "RUN_FILE = HERE / \"run.mdp\"\n", + "\n", + "def download_file(\n", + " url: str, out: Optional[Path] = None, chunk_size: int = 128, overwrite: bool = False\n", + "):\n", + " \"\"\"Utility function to download files.\"\"\"\n", + " if out is None:\n", + " out = HERE / Path(url).name\n", + "\n", + " if out.exists() and not overwrite:\n", + " return\n", + "\n", + " r = req.get(url, stream=True)\n", + " r.raise_for_status()\n", + "\n", + " with out.open(\"wb\") as f:\n", + " for chunk in r.iter_content(chunk_size=chunk_size):\n", + " f.write(chunk)\n", + "\n", + "\n", + "ZIP_DOWNLOAD = {\n", + " HERE / \"BENZ.itp\": \"https://mad.ibcp.fr/api/molecule/download?id=731653322400583591&filename=BENZ.zip\"\n", + "}\n", + "DOWNLOADS = {\n", + " MARTINI_ITP: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0.itp\",\n", + " MARTINI_IONS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_ions_v1.itp\",\n", + " MARTINI_SMALL_MOLS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_small_molecules_v1.itp\",\n", + " MARTINI_SOLVENTS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_solvents_v1.itp\",\n", + "}\n", + "DOWNLOADS.update(ZIP_DOWNLOAD)\n", + "\n", + "for fname, url in DOWNLOADS.items():\n", + " download_file(url, fname)\n", + "\n", + "for zip_file in ZIP_DOWNLOAD.keys():\n", + " with ZipFile(zip_file, \"r\") as zip_ref:\n", + " zip_ref.extractall(HERE)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This should have downloaded several files to your workspace." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import gromacs\n", + "from mdpow import equil, forcefields, fep" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "mdpow", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.4" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/doc/examples/martini/run.mdp b/doc/examples/martini/run.mdp new file mode 100644 index 00000000..aed06872 --- /dev/null +++ b/doc/examples/martini/run.mdp @@ -0,0 +1,101 @@ +integrator = sd +; start time and timestep in ps = +tinit = 0 +dt = 0.020 + +nsteps = 200000 + +; We remove center of mass motion. In periodic boundary conditions, the center of mass motion is spurious; the periodic system is the same in all translational directions. +comm-mode = Linear +; number of steps for center of mass motion removal = +nstcomm = 10 + +; Output frequency for energies to log file and energy file = +nstxout = 0 +nstvout = 0 +nstfout = 0 +nstlog = 10000 +nstenergy = 10000 +nstcalcenergy = 10 +nstxtcout = 10000 + +cutoff-scheme = Verlet +nstlist = 20 +;rlist = 1.2 + +coulombtype = cutoff +coulomb-modifier = Potential-shift-verlet +rcoulomb = 1.1 +epsilon_r = 15 ; 2.5 (with polarizable water) +vdw_type = cutoff +vdw-modifier = Potential-shift-verlet +rvdw = 1.1 + +;coulombtype = Shift +;rcoulomb_switch = 0.0 +;rcoulomb = 1.2 +;epsilon_r = 15 +;vdw_type = Shift +;rvdw_switch = 0.9 +;rvdw = 1.2 + + +gen-vel = no +gen_seed = 175547 +tc-grps = System +tcoupl = v-rescale +tau_t = 1.0 +ref_t = 300 +; Pressure coupling = +Pcoupl = Parrinello-Rahman +tau_p = 4.0 +compressibility = 4.5e-5 +ref_p = 1.0 + +;lincs-iter = 2 +;lincs-order = 8 + +;-------------------- +; Free energy parameters +free-energy = yes +sc-power = 1 +sc-alpha = 0.5 +sc-r-power = 6 + +; Which intermediate state do we start with? Doesn't really matter, it leaves soon +------- +init-lambda-state = 0 + +; What are the values of lambda at the intermediate states? +;------- +vdw-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 + +; This makes sure we print out the differences in Hamiltonians between all states, and not just the neighboring states +;-------- +calc-lambda-neighbors = -1 + +; the frequency the free energy information is calculated. This +; frequency (every 0.2 ps) is pretty good for small molecule solvation. +;------- +nstdhdl = 10 + +; not required, but useful if you are doing any temperature reweighting. Without +; temperature reweighting, you don't need the total energy -- differences are enough +dhdl-print-energy = yes + +; We are doing free energies with the solute molecule alone +couple-moltype = SOLUTE + +; decharging free energy +; couple-lambda0 = vdw-q +; couple-lambda1 = vdw +; LJ decoupling free energy +; couple-lambda0 = vdw +; couple-lambda1 = none +; +; fully coupled (change for BAR!) +couple-lambda0 = vdw-q +couple-lambda1 = vdw-q + +; we are keeping the intramolecular interactions ON in all the interactions from state 0 to state 8 +couple-intramol = no diff --git a/doc/examples/martini/water.gro b/doc/examples/martini/water.gro new file mode 100644 index 00000000..81cc49ef --- /dev/null +++ b/doc/examples/martini/water.gro @@ -0,0 +1,2707 @@ +Bulk water + 2704 + 2W W 9 0.623 6.453 2.746 -0.0737 -0.1789 -0.1413 + 3W W 10 1.495 0.821 3.127 -0.1418 -0.1647 0.0677 + 4W W 11 2.276 4.379 0.851 0.2728 0.0220 0.2236 + 5W W 12 5.055 4.688 2.860 0.0937 -0.3331 -0.0833 + 6W W 13 4.012 4.510 5.068 -0.1118 -0.1475 -0.0498 + 7W W 14 3.595 3.790 5.262 -0.0778 0.2281 -0.1970 + 8W W 15 5.358 3.850 0.162 -0.4069 0.0149 -0.2239 + 9W W 16 3.026 2.679 3.002 -0.0954 -0.1023 -0.1055 + 10W W 17 1.767 5.981 3.865 -0.0407 -0.2463 0.1740 + 11W W 18 1.607 5.505 2.571 0.1889 -0.0966 -0.1597 + 12W W 19 1.525 3.724 1.065 -0.0622 -0.2190 0.1383 + 13W W 20 5.038 4.095 6.235 0.2992 0.2551 -0.0924 + 14W W 21 3.372 0.445 2.683 -0.0263 -0.1986 -0.1561 + 15W W 22 2.891 2.358 2.013 0.2005 -0.3125 -0.3680 + 16W W 23 3.484 6.747 3.727 0.0395 0.0813 -0.2420 + 17W W 24 0.394 3.593 2.307 0.0876 0.4153 -0.1754 + 18W W 25 5.421 0.071 0.703 -0.1936 0.0101 -0.0361 + 19W W 26 0.121 0.230 1.920 -0.1463 -0.1812 0.0213 + 20W W 27 5.873 3.814 1.767 0.2144 -0.2329 -0.3887 + 21W W 28 3.247 1.444 4.917 -0.2452 0.0449 -0.1365 + 22W W 29 6.536 3.378 1.289 0.0752 -0.0211 -0.4815 + 23W W 30 6.560 2.604 2.963 -0.0422 0.0859 -0.0071 + 24W W 31 3.212 5.952 2.122 0.2179 -0.0334 -0.1594 + 25W W 32 5.320 2.953 1.452 -0.0715 0.4087 0.0248 + 26W W 33 6.377 0.752 0.250 -0.1550 -0.0127 0.0174 + 27W W 34 0.698 1.568 6.237 0.0740 -0.1080 -0.0125 + 28W W 35 2.688 3.049 5.235 0.0295 0.1629 0.2172 + 29W W 36 3.273 4.052 1.223 0.1699 -0.0973 0.0092 + 30W W 37 2.431 4.545 1.793 0.1082 0.2825 -0.1479 + 31W W 38 1.455 5.386 5.294 -0.0707 0.0382 -0.1311 + 32W W 39 4.616 0.921 5.212 -0.0638 -0.1584 0.0205 + 33W W 40 3.269 5.536 4.719 0.3254 0.1263 0.1213 + 34W W 41 0.823 0.105 0.652 -0.1772 0.0511 0.0192 + 35W W 42 3.481 1.089 6.369 -0.1815 0.0325 0.0530 + 36W W 43 2.618 5.168 6.458 0.0969 0.1620 -0.2941 + 37W W 44 6.385 5.082 2.096 -0.0818 0.0769 0.2357 + 38W W 45 5.815 1.072 1.921 0.0622 0.2031 0.0505 + 39W W 46 4.785 5.907 4.110 0.1423 -0.1447 -0.4017 + 40W W 47 6.796 6.585 6.387 -0.0173 -0.0163 0.2549 + 41W W 48 1.259 3.336 3.304 0.2275 0.0985 0.0315 + 42W W 49 3.139 1.761 0.834 -0.0537 0.0305 -0.1154 + 43W W 50 5.968 3.805 6.331 0.2139 0.3587 0.0376 + 44W W 51 3.415 1.193 3.145 0.1488 -0.1317 -0.2214 + 45W W 52 4.952 5.998 1.738 -0.3219 -0.0336 -0.0133 + 46W W 53 3.505 3.173 5.824 -0.1645 -0.1756 -0.0430 + 47W W 54 5.780 6.314 3.547 -0.0756 -0.0882 -0.0656 + 48W W 55 0.097 2.465 0.167 -0.1592 -0.1234 -0.0037 + 49W W 56 4.675 2.727 1.936 0.0914 -0.2342 0.1907 + 50W W 57 6.254 1.994 0.052 -0.1546 -0.0236 0.1653 + 51W W 58 5.138 3.730 5.338 -0.3757 0.0532 -0.0515 + 52W W 59 4.158 0.392 3.947 0.1395 -0.1566 0.1498 + 53W W 60 3.600 0.648 5.838 0.1288 0.2750 0.1085 + 54W W 61 1.555 5.294 6.289 -0.0164 0.0364 -0.0824 + 55W W 62 2.276 2.197 3.599 -0.1442 0.0631 0.1655 + 56W W 63 5.420 6.654 3.909 0.0633 -0.2813 0.2127 + 57W W 64 0.722 2.399 1.416 0.2827 -0.2743 -0.0243 + 58W W 65 6.709 5.673 6.099 -0.1199 -0.3740 0.2590 + 59W W 66 0.086 5.758 0.199 0.0145 -0.2705 0.0590 + 60W W 67 1.664 0.521 5.479 -0.0370 -0.3252 0.2405 + 61W W 68 0.877 2.100 5.898 -0.1912 0.2092 -0.0338 + 62W W 69 1.461 4.768 6.323 0.1194 0.3317 -0.0010 + 63W W 70 4.388 5.306 4.807 0.4870 0.0131 0.0575 + 64W W 71 4.724 1.452 5.257 0.0666 -0.2087 -0.0773 + 65W W 72 3.520 4.799 1.136 0.0457 0.0964 0.1966 + 66W W 73 3.430 2.494 1.925 -0.0901 -0.3680 -0.1724 + 67W W 74 2.218 3.970 3.977 0.0282 0.2623 0.1526 + 68W W 75 4.689 3.442 5.393 -0.0952 -0.2044 0.2897 + 69W W 76 2.969 3.123 1.046 -0.1540 0.1697 -0.2391 + 70W W 77 5.664 0.471 0.583 0.1134 -0.2033 -0.0980 + 71W W 78 3.033 6.480 3.180 0.2048 -0.1331 0.0108 + 72W W 79 2.770 5.603 5.604 -0.1846 0.0403 0.1356 + 73W W 80 5.782 3.639 2.804 -0.1266 0.0905 -0.4088 + 74W W 81 1.123 1.975 6.304 0.2302 -0.2883 -0.0463 + 75W W 82 3.659 3.388 6.269 0.2311 0.0460 -0.1485 + 76W W 83 6.372 6.047 0.665 -0.2837 -0.0670 0.2080 + 77W W 84 5.871 5.269 0.340 -0.0024 0.2348 0.0764 + 78W W 85 6.746 6.308 1.953 0.0787 0.3941 0.1213 + 79W W 86 1.691 6.685 1.753 0.1630 -0.2161 0.0405 + 80W W 87 6.416 3.197 3.971 0.0646 -0.0985 -0.1653 + 81W W 88 0.756 5.712 6.729 -0.1927 0.1804 0.2030 + 82W W 89 4.335 0.636 1.571 0.0444 0.0368 0.2909 + 83W W 90 1.251 1.355 0.676 -0.0613 0.1659 -0.1272 + 84W W 91 0.181 0.529 3.770 -0.1486 -0.0435 0.0102 + 85W W 92 2.114 6.753 5.692 0.2170 0.1139 0.3048 + 86W W 93 5.643 0.026 0.242 -0.0462 -0.0519 -0.0084 + 87W W 94 4.596 2.487 3.814 0.1331 -0.0658 0.0811 + 88W W 95 5.108 6.494 4.852 0.0040 -0.1609 0.1140 + 89W W 96 6.724 3.707 5.010 0.0569 -0.1112 -0.0516 + 90W W 97 3.634 2.447 4.145 -0.1429 0.0617 0.0806 + 91W W 98 0.259 0.398 4.461 -0.1591 -0.2219 0.0932 + 92W W 99 3.829 2.971 1.985 0.1200 0.2072 -0.0150 + 93W W 100 5.704 2.332 5.333 -0.0238 -0.0977 0.1183 + 94W W 101 2.297 3.616 1.311 0.0625 -0.0028 -0.4109 + 95W W 102 3.961 4.264 5.533 0.0719 -0.1977 -0.0395 + 96W W 103 2.743 4.463 2.923 0.0341 -0.0371 -0.2380 + 97W W 104 1.660 1.930 0.709 -0.1397 -0.3434 -0.1177 + 98W W 105 2.402 3.083 0.186 -0.2103 -0.0294 0.0539 + 99W W 106 1.381 6.332 0.372 -0.2543 -0.0637 0.1207 + 100W W 107 0.377 3.967 5.720 -0.0547 0.1223 0.0649 + 101W W 108 1.782 3.863 6.482 0.1190 -0.3493 0.1271 + 102W W 109 1.224 0.608 4.407 0.3173 -0.1408 -0.5725 + 103W W 110 3.685 5.069 2.606 -0.0514 -0.0848 -0.0879 + 104W W 111 1.426 4.625 2.645 0.1119 0.0985 -0.0028 + 105W W 112 1.347 0.060 3.224 -0.0591 0.2788 -0.1976 + 106W W 113 2.972 1.640 0.098 0.1864 -0.1394 0.1135 + 107W W 114 0.187 6.409 0.259 -0.1015 -0.0685 0.1748 + 108W W 115 1.794 6.027 6.073 0.1053 0.1511 -0.1261 + 109W W 116 3.587 0.662 0.683 -0.1686 0.0667 -0.0593 + 110W W 117 1.996 0.566 2.654 0.1283 0.1299 0.2314 + 111W W 118 3.672 3.356 0.461 0.0226 0.0009 -0.2185 + 112W W 119 4.610 1.902 5.506 0.0792 0.0540 0.0736 + 113W W 120 2.715 5.057 0.371 -0.0917 -0.1348 -0.2115 + 114W W 121 4.727 4.081 2.883 0.2173 -0.1562 0.0220 + 115W W 122 2.586 6.748 0.229 0.1330 -0.1213 -0.0064 + 116W W 123 0.432 4.714 1.334 -0.0538 -0.2311 0.3177 + 117W W 124 4.010 2.783 0.941 -0.0349 0.0609 0.0107 + 118W W 125 1.910 2.466 2.474 0.0299 0.0577 -0.0675 + 119W W 126 4.400 5.658 2.818 -0.2874 -0.1428 -0.2661 + 120W W 127 1.615 2.376 6.351 -0.0485 0.0288 0.2445 + 121W W 128 0.212 1.630 6.043 0.0370 -0.1874 -0.3820 + 122W W 129 2.707 4.346 2.332 0.0196 -0.1819 -0.1883 + 123W W 130 4.965 5.248 3.529 0.1028 0.1143 0.1252 + 124W W 131 6.341 3.685 6.620 0.2650 0.0634 -0.2187 + 125W W 132 1.675 4.349 4.596 -0.1331 0.0417 -0.0359 + 126W W 133 2.239 1.523 3.757 -0.1996 0.0368 -0.3723 + 127W W 134 6.399 2.797 3.577 0.3518 0.1209 0.2011 + 128W W 135 6.441 3.576 0.812 -0.0448 0.3009 -0.1872 + 129W W 136 6.818 5.130 6.232 0.1467 0.0653 0.1426 + 130W W 137 5.967 3.855 0.107 0.1478 0.1778 0.0561 + 131W W 138 5.047 0.493 1.860 -0.5506 -0.0437 0.0046 + 132W W 139 3.142 0.401 0.801 -0.0331 0.2719 -0.2546 + 133W W 140 3.703 6.616 6.754 -0.1270 0.0235 -0.2003 + 134W W 141 5.385 5.174 1.213 -0.1979 0.2377 0.2093 + 135W W 142 2.603 5.439 4.222 0.0493 0.0140 0.1511 + 136W W 143 5.959 1.527 4.672 -0.2137 -0.1211 -0.1493 + 137W W 144 5.704 3.109 2.016 -0.0214 0.1062 -0.2844 + 138W W 145 2.787 1.298 4.646 -0.1067 0.2794 0.1005 + 139W W 146 4.602 5.904 0.621 -0.0444 -0.0651 0.1908 + 140W W 147 3.607 4.596 2.373 -0.0577 0.1170 0.1514 + 141W W 148 6.828 0.400 0.726 -0.5202 0.0475 0.0676 + 142W W 149 0.805 3.617 2.721 -0.2309 -0.2459 0.1602 + 143W W 150 4.206 0.084 5.304 -0.2162 0.0235 -0.0448 + 144W W 151 1.639 4.307 0.941 0.0228 -0.1012 0.1822 + 145W W 152 4.021 0.958 0.403 -0.1296 -0.3219 -0.1705 + 146W W 153 6.608 0.300 0.265 -0.1977 0.0112 -0.2814 + 147W W 154 0.855 5.170 1.338 -0.0607 -0.0881 0.3293 + 148W W 155 2.629 1.826 1.619 0.0506 -0.0785 -0.0427 + 149W W 156 3.845 0.296 5.077 0.3714 0.2637 -0.2466 + 150W W 157 4.695 2.262 6.269 0.1591 0.0673 0.2955 + 151W W 158 6.024 0.472 2.784 -0.0279 0.2423 0.0068 + 152W W 159 6.831 5.095 1.888 -0.2497 0.1575 -0.0927 + 153W W 160 6.498 3.019 0.883 -0.0159 -0.0016 0.2127 + 154W W 161 1.567 5.632 3.495 -0.0004 0.1925 0.4089 + 155W W 162 4.311 0.988 6.194 -0.3438 0.1522 -0.1881 + 156W W 163 5.403 4.414 4.629 0.1737 0.1925 -0.0578 + 157W W 164 2.474 0.860 2.542 -0.0268 -0.1411 -0.0629 + 158W W 165 4.393 5.052 3.890 0.1080 -0.1541 -0.0598 + 159W W 166 4.659 2.651 0.118 0.1217 -0.2997 0.0240 + 160W W 167 6.323 5.837 2.785 0.0724 0.2761 0.1902 + 161W W 168 3.137 4.186 0.256 0.0817 -0.0333 -0.1771 + 162W W 169 3.725 4.390 3.221 -0.0426 0.0769 -0.2106 + 163W W 170 6.009 2.378 1.941 -0.0570 -0.2498 -0.0787 + 164W W 171 0.344 5.523 5.089 0.0881 -0.1493 -0.1128 + 165W W 172 5.251 6.513 2.891 0.0394 -0.2271 0.0369 + 166W W 173 0.479 5.491 2.626 0.0431 0.0258 -0.1001 + 167W W 174 3.561 6.067 1.715 -0.2364 0.0533 -0.0298 + 168W W 175 1.563 3.319 2.342 0.2234 0.1229 -0.1678 + 169W W 176 2.126 3.860 2.688 -0.1042 -0.2812 0.1303 + 170W W 177 1.772 0.220 0.149 -0.1772 0.0878 0.1093 + 171W W 178 1.203 6.442 1.748 0.1699 0.1073 -0.0115 + 172W W 179 2.416 4.609 6.478 0.3672 0.0205 0.0945 + 173W W 180 3.115 4.526 5.566 -0.0320 0.1392 0.1813 + 174W W 181 4.459 6.380 5.971 -0.2715 0.0730 -0.0473 + 175W W 182 5.725 3.015 6.005 0.0828 0.0900 0.0102 + 176W W 183 1.625 5.282 0.026 0.0315 -0.0473 0.0202 + 177W W 184 1.096 2.511 2.028 -0.1880 0.1423 0.1671 + 178W W 185 6.030 0.714 4.114 -0.0378 -0.0582 -0.0240 + 179W W 186 0.260 3.389 5.325 -0.2252 -0.7736 0.0323 + 180W W 187 2.281 5.042 0.053 -0.1849 0.4279 0.1114 + 181W W 188 1.265 1.050 2.287 0.0521 -0.3272 -0.0341 + 182W W 189 3.667 4.200 2.636 0.0622 0.1763 -0.0628 + 183W W 190 5.386 5.108 3.719 0.2600 -0.2791 -0.1021 + 184W W 191 1.043 5.713 3.434 0.2509 0.1770 0.1272 + 185W W 192 3.932 2.834 3.884 -0.0171 -0.1537 0.0044 + 186W W 193 5.369 0.872 0.290 -0.0113 -0.0857 -0.0999 + 187W W 194 2.799 4.083 3.835 0.1625 -0.1387 -0.0690 + 188W W 195 6.657 4.056 6.497 -0.0524 -0.1149 -0.2834 + 189W W 196 1.718 3.025 0.671 -0.1350 -0.0579 0.0285 + 190W W 197 1.603 2.247 0.244 -0.0677 0.2224 0.1440 + 191W W 198 0.288 3.851 4.587 -0.0625 0.0276 0.1360 + 192W W 199 0.822 3.805 6.569 -0.0842 0.0291 -0.0250 + 193W W 200 5.086 5.845 4.659 0.0815 -0.1320 0.2291 + 194W W 201 3.298 2.833 4.270 0.0153 -0.2766 -0.1584 + 195W W 202 2.879 2.756 3.896 -0.0413 -0.0351 0.0401 + 196W W 203 4.890 0.589 3.646 -0.2571 0.1374 -0.4181 + 197W W 204 6.793 3.811 5.470 0.3975 0.2644 -0.2113 + 198W W 205 6.275 6.496 1.473 0.1304 -0.1217 -0.1981 + 199W W 206 6.532 4.734 3.212 -0.2305 -0.1558 0.0471 + 200W W 207 6.413 0.114 1.203 -0.0489 -0.0003 0.4051 + 201W W 208 1.718 4.138 0.067 0.0686 -0.2347 0.0608 + 202W W 209 1.839 1.570 4.703 0.1481 0.2182 -0.0514 + 203W W 210 6.027 2.496 3.142 0.0258 0.0855 0.0212 + 204W W 211 3.532 1.017 0.380 -0.2934 -0.0433 0.2055 + 205W W 212 2.947 4.722 6.273 0.1395 -0.0521 -0.3470 + 206W W 213 3.437 0.112 0.153 -0.2604 0.4323 -0.2100 + 207W W 214 4.048 3.825 2.619 -0.2926 -0.2020 0.0883 + 208W W 215 2.669 3.494 2.326 0.2425 -0.0316 -0.2504 + 209W W 216 6.490 1.486 1.248 0.0345 0.0119 0.1440 + 210W W 217 4.492 1.300 4.872 0.0830 0.1418 -0.1509 + 211W W 218 1.954 2.646 1.644 0.0839 -0.2988 -0.1100 + 212W W 219 5.688 0.258 2.407 0.1092 0.0102 0.3281 + 213W W 220 0.470 2.876 0.556 0.0894 -0.0176 -0.1112 + 214W W 221 5.261 1.349 2.704 0.3239 -0.1406 -0.0943 + 215W W 222 2.868 0.734 3.498 0.0796 0.3292 -0.2516 + 216W W 223 2.398 3.151 1.051 0.2165 0.6361 0.1116 + 217W W 224 4.306 5.957 3.913 0.0598 -0.1014 -0.2513 + 218W W 225 0.097 5.527 1.385 -0.0120 -0.1912 0.1569 + 219W W 226 4.535 3.317 3.298 -0.1194 -0.0248 -0.0489 + 220W W 227 0.071 3.639 1.009 -0.0855 0.0775 -0.1595 + 221W W 228 3.315 2.030 0.316 -0.0718 0.0633 0.1281 + 222W W 229 2.339 6.722 4.796 0.0330 -0.0365 0.3511 + 223W W 230 4.559 0.044 1.785 -0.1959 0.3087 0.3154 + 224W W 231 5.581 1.883 2.868 -0.1109 -0.1263 0.1282 + 225W W 232 3.861 6.618 2.450 0.0229 -0.4263 0.0812 + 226W W 233 5.142 0.216 6.751 0.4576 -0.0264 0.0366 + 227W W 234 6.617 2.018 2.427 -0.0126 -0.1929 -0.2457 + 228W W 235 1.811 5.130 3.504 -0.0573 -0.3465 -0.2426 + 229W W 236 6.705 3.602 4.547 -0.0621 -0.1284 -0.0481 + 230W W 237 5.087 4.547 5.047 0.1762 0.1160 -0.1794 + 231W W 238 4.372 5.280 3.385 0.3384 0.1897 0.0287 + 232W W 239 0.852 1.797 6.679 -0.0556 -0.1097 -0.2765 + 233W W 240 6.413 0.094 0.675 -0.0742 -0.2908 0.1837 + 234W W 241 6.446 4.695 0.211 -0.4239 -0.2077 -0.0186 + 235W W 242 0.550 5.584 0.479 -0.0336 0.2285 -0.0231 + 236W W 243 2.539 1.218 6.808 0.0296 0.2335 -0.1451 + 237W W 244 4.355 3.617 2.165 -0.0350 0.0502 -0.2085 + 238W W 245 0.412 2.566 3.745 -0.1571 -0.4833 -0.2770 + 239W W 246 3.761 1.346 1.277 -0.0176 -0.0441 0.1141 + 240W W 247 6.247 5.980 1.763 0.1828 -0.2494 0.0613 + 241W W 248 1.153 1.644 5.938 -0.2831 0.3645 0.2982 + 242W W 249 0.088 5.304 0.608 -0.1606 -0.1848 0.0222 + 243W W 250 3.809 1.285 2.830 0.0083 0.0307 0.0331 + 244W W 251 2.182 6.373 3.655 -0.0835 0.0501 0.2429 + 245W W 252 5.240 3.957 3.589 -0.2087 -0.1414 0.2352 + 246W W 253 2.952 5.398 3.853 0.4698 -0.0850 -0.0432 + 247W W 254 6.009 5.208 3.811 0.0634 0.2487 -0.3848 + 248W W 255 6.584 0.592 1.151 -0.0327 0.0536 0.0693 + 249W W 256 3.062 0.772 6.540 -0.1262 0.1053 -0.3174 + 250W W 257 4.981 1.063 1.177 0.0385 0.0061 0.2374 + 251W W 258 4.051 4.744 2.677 -0.0607 0.2741 0.1045 + 252W W 259 5.542 4.306 1.633 0.0714 -0.0164 -0.1462 + 253W W 260 1.623 4.790 6.823 -0.0035 -0.1341 0.1874 + 254W W 261 4.499 2.277 4.704 -0.0274 0.0915 -0.4818 + 255W W 262 3.781 4.942 5.191 0.1039 -0.2537 0.3888 + 256W W 263 3.132 3.273 6.467 0.0303 -0.0547 -0.2762 + 257W W 264 6.531 6.432 2.547 -0.2676 -0.3557 0.1148 + 258W W 265 1.906 5.372 4.521 -0.1933 0.0407 0.0001 + 259W W 266 2.467 0.229 1.758 -0.2953 0.0933 -0.0896 + 260W W 267 6.629 6.001 3.551 0.1395 0.2791 0.3697 + 261W W 268 1.487 0.977 4.262 0.0019 0.2823 0.0008 + 262W W 269 4.292 1.817 0.572 -0.0398 0.0202 -0.0047 + 263W W 270 6.230 2.867 5.992 -0.1315 0.1355 -0.0608 + 264W W 271 1.766 5.805 2.960 0.0526 0.2296 -0.1569 + 265W W 272 4.140 4.677 4.146 0.3292 -0.2166 -0.2652 + 266W W 273 3.715 4.305 1.393 0.0780 0.5395 0.1588 + 267W W 274 2.065 2.754 2.108 0.0454 -0.0304 -0.0160 + 268W W 275 4.412 0.937 3.338 0.0610 0.0018 0.0536 + 269W W 276 1.217 2.215 3.110 0.2041 -0.2101 -0.3015 + 270W W 277 0.220 2.079 2.294 0.0383 0.0908 0.1695 + 271W W 278 0.727 4.505 2.142 -0.3240 -0.0421 -0.2374 + 272W W 279 0.196 0.681 1.774 0.0796 -0.1600 -0.0203 + 273W W 280 4.435 0.434 3.540 -0.2016 0.1738 0.1880 + 274W W 281 3.466 3.436 1.858 -0.1616 -0.1398 0.3198 + 275W W 282 0.574 1.785 2.484 -0.0480 -0.0894 0.0330 + 276W W 283 6.206 4.837 4.187 0.1560 0.3152 0.0486 + 277W W 284 1.764 6.629 3.173 -0.1412 -0.0056 -0.0630 + 278W W 285 0.945 4.764 6.165 0.0575 -0.0569 -0.0775 + 279W W 286 4.249 4.328 1.597 0.2193 -0.0575 0.3744 + 280W W 287 2.219 3.722 3.162 -0.0690 0.1125 0.0749 + 281W W 288 5.515 6.390 5.803 0.2180 0.1393 -0.0225 + 282W W 289 2.596 1.706 3.480 -0.1103 0.1358 0.2261 + 283W W 290 3.035 0.005 0.522 0.3071 0.1340 0.3345 + 284W W 291 6.529 1.339 0.750 -0.0868 0.1391 -0.1581 + 285W W 292 5.413 2.168 4.266 -0.1670 0.1929 -0.0571 + 286W W 293 3.402 6.792 5.147 0.1870 0.0533 0.2976 + 287W W 294 4.796 6.830 2.212 0.0023 -0.1367 -0.2270 + 288W W 295 2.404 4.698 1.277 0.1890 0.0099 0.0009 + 289W W 296 5.772 5.814 5.876 0.3195 0.1072 -0.0113 + 290W W 297 2.305 2.589 1.276 0.3423 -0.0951 0.0738 + 291W W 298 5.261 2.521 3.511 -0.1452 -0.1228 -0.0576 + 292W W 299 1.052 4.049 2.752 -0.0480 0.0044 -0.1126 + 293W W 300 4.458 3.623 3.737 -0.0526 0.0343 0.1016 + 294W W 301 3.629 3.485 3.814 -0.0879 -0.1220 -0.5874 + 295W W 302 4.098 3.967 5.193 0.1641 -0.1781 -0.0489 + 296W W 303 6.199 4.705 1.464 -0.0118 -0.0571 0.0117 + 297W W 304 6.601 6.448 3.925 -0.0905 0.1369 0.0840 + 298W W 305 5.734 3.266 4.696 0.0092 0.0904 -0.1935 + 299W W 306 6.271 1.551 5.082 -0.1070 0.6940 0.2629 + 300W W 307 3.810 2.095 2.003 -0.2153 0.0805 -0.0596 + 301W W 308 1.695 1.918 4.358 0.1840 0.1680 -0.1955 + 302W W 309 2.191 5.161 4.178 -0.0106 0.2465 0.1211 + 303W W 310 4.991 6.083 3.202 0.0228 -0.1087 0.2621 + 304W W 311 2.153 4.505 4.366 -0.1667 0.1613 -0.4160 + 305W W 312 3.139 5.746 4.263 0.2760 -0.2009 -0.0373 + 306W W 313 2.893 1.105 2.836 -0.5075 0.2879 0.1608 + 307W W 314 0.826 1.222 3.335 0.1286 0.2687 -0.1663 + 308W W 315 5.424 3.600 2.392 -0.0387 -0.4265 0.0808 + 309W W 316 2.049 1.670 0.420 -0.0098 0.0794 -0.0674 + 310W W 317 4.102 4.363 2.335 -0.0293 0.1982 -0.0734 + 311W W 318 3.031 2.197 5.681 0.2761 0.0078 -0.0462 + 312W W 319 1.546 1.747 3.344 0.0396 0.1620 -0.2244 + 313W W 320 1.291 0.610 0.047 -0.1545 -0.2268 -0.0571 + 314W W 321 3.547 1.517 4.523 0.2898 -0.0209 0.1862 + 315W W 322 4.912 2.532 1.494 -0.1597 0.0463 -0.0521 + 316W W 323 5.516 2.581 1.204 -0.0762 0.1968 -0.0611 + 317W W 324 2.384 2.507 4.029 0.3590 -0.0376 -0.4197 + 318W W 325 0.736 2.846 3.026 0.1879 0.2045 0.0893 + 319W W 326 5.916 0.721 4.579 0.1097 0.0510 -0.0479 + 320W W 327 6.410 4.172 5.121 -0.2195 0.0090 -0.1660 + 321W W 328 3.062 6.072 2.682 0.2969 0.0966 -0.3055 + 322W W 329 5.860 5.704 3.499 0.0454 0.2121 -0.3815 + 323W W 330 0.105 1.060 0.939 -0.2890 0.2601 -0.1701 + 324W W 331 2.010 5.458 0.820 0.2025 0.0232 -0.0239 + 325W W 332 5.636 3.317 3.152 -0.1361 0.1607 -0.1643 + 326W W 333 1.283 2.088 3.576 0.2260 0.0164 0.0852 + 327W W 334 3.712 2.625 0.175 -0.1060 0.0689 0.0895 + 328W W 335 3.237 0.312 1.313 -0.0214 -0.0773 0.0868 + 329W W 336 1.102 0.072 1.631 0.1134 0.0040 -0.3316 + 330W W 337 4.758 2.111 1.302 0.1558 0.1078 0.2361 + 331W W 338 6.661 3.031 2.117 -0.2084 0.1436 -0.1821 + 332W W 339 5.157 1.885 2.541 0.1218 0.0611 -0.4087 + 333W W 340 3.701 5.214 5.641 -0.0261 -0.2698 0.0348 + 334W W 341 0.916 1.594 3.678 -0.2059 0.0557 0.0838 + 335W W 342 1.841 2.837 1.127 -0.0177 -0.0816 0.0770 + 336W W 343 6.550 2.402 2.097 0.1232 -0.0395 0.0200 + 337W W 344 1.917 4.899 4.579 0.1492 0.3281 0.1784 + 338W W 345 6.140 0.561 1.911 0.0762 -0.0484 0.0685 + 339W W 346 5.580 6.491 6.784 -0.4625 0.0423 0.1879 + 340W W 347 2.810 0.489 0.376 -0.1031 0.0950 0.0582 + 341W W 348 1.248 5.841 5.217 0.0345 0.0434 0.1739 + 342W W 349 2.092 2.191 0.393 0.1777 -0.0723 0.0687 + 343W W 350 5.338 6.105 2.671 0.2112 0.1885 -0.2516 + 344W W 351 5.891 0.874 0.187 0.4692 0.1985 -0.0278 + 345W W 352 5.085 1.960 4.607 -0.2918 0.1221 0.0408 + 346W W 353 4.559 3.608 0.177 -0.1220 0.0085 0.1361 + 347W W 354 3.895 6.135 3.226 0.3305 0.2042 0.1937 + 348W W 355 2.793 2.228 3.730 -0.5008 -0.0013 -0.1520 + 349W W 356 0.238 5.973 3.341 -0.0069 -0.0455 -0.2203 + 350W W 357 4.244 6.487 0.059 -0.0564 0.0048 0.0079 + 351W W 358 6.110 1.654 5.540 -0.2387 0.1329 -0.0876 + 352W W 359 2.617 1.074 2.111 -0.0674 -0.0563 0.4472 + 353W W 360 5.292 5.974 4.173 0.1626 0.1362 -0.0256 + 354W W 361 0.143 6.470 5.454 -0.1921 -0.3321 -0.0871 + 355W W 362 6.776 4.170 4.764 -0.1825 0.1288 -0.0431 + 356W W 363 0.384 5.144 3.636 -0.0083 0.0914 0.1649 + 357W W 364 3.357 5.428 0.970 -0.0568 0.0191 0.0887 + 358W W 365 4.393 3.380 4.847 -0.1466 0.1239 0.1446 + 359W W 366 3.941 5.830 1.999 0.0256 0.0357 0.0258 + 360W W 367 0.802 1.981 0.370 -0.0088 0.0873 -0.1178 + 361W W 368 6.050 1.895 3.274 -0.0488 0.1383 0.1733 + 362W W 369 1.940 3.367 0.980 -0.0389 -0.1106 0.1080 + 363W W 370 5.432 1.233 6.738 -0.0699 0.0743 -0.5510 + 364W W 371 1.250 0.073 5.377 0.0888 -0.2433 0.2510 + 365W W 372 1.546 0.911 3.760 0.4204 0.1545 -0.1172 + 366W W 373 2.186 2.539 2.885 0.0366 0.0980 0.0634 + 367W W 374 0.011 6.138 0.682 0.0584 0.0365 0.0590 + 368W W 375 4.854 5.355 0.607 0.1593 0.1995 0.1440 + 369W W 376 3.725 3.813 0.120 -0.1498 -0.1359 -0.2339 + 370W W 377 1.197 6.209 3.745 0.0136 -0.2167 0.0952 + 371W W 378 4.551 5.555 3.787 -0.1520 -0.1612 0.1057 + 372W W 379 4.151 2.124 5.068 -0.0933 0.1997 -0.0037 + 373W W 380 6.413 4.471 4.501 -0.0462 0.1618 -0.0565 + 374W W 381 1.455 5.590 0.940 0.1752 -0.0007 -0.1826 + 375W W 382 5.723 4.003 3.914 0.1543 -0.0407 0.2464 + 376W W 383 3.708 2.636 4.593 0.0771 -0.1054 -0.2441 + 377W W 384 5.444 6.072 3.291 -0.1162 0.1891 0.2282 + 378W W 385 1.961 1.540 4.169 0.0533 -0.1175 -0.1764 + 379W W 386 0.457 4.532 3.515 0.0766 -0.1712 -0.1941 + 380W W 387 3.009 3.572 2.696 -0.1677 0.0319 -0.0615 + 381W W 388 6.822 3.826 2.131 -0.2674 -0.1431 0.0816 + 382W W 389 4.509 2.925 4.124 0.1226 -0.2985 0.1651 + 383W W 390 0.316 6.077 1.850 0.1088 -0.1579 -0.2755 + 384W W 391 1.946 6.300 5.534 -0.2766 -0.0470 -0.0319 + 385W W 392 4.633 3.501 1.761 0.3186 0.0242 -0.0467 + 386W W 393 3.671 0.022 2.852 0.1807 -0.2093 0.2073 + 387W W 394 3.565 6.726 1.174 -0.2450 -0.2451 -0.0148 + 388W W 395 2.621 3.254 6.551 0.0831 -0.2906 0.1618 + 389W W 396 4.504 4.636 2.866 -0.0143 -0.2573 -0.2113 + 390W W 397 3.434 2.168 2.380 0.2634 -0.0766 -0.0022 + 391W W 398 0.863 4.086 4.770 -0.0329 -0.2535 0.0311 + 392W W 399 1.023 0.296 4.109 0.1863 0.0391 -0.2049 + 393W W 400 5.995 3.657 0.570 -0.2718 -0.0156 0.0166 + 394W W 401 2.006 5.037 6.408 -0.0985 0.2940 0.0939 + 395W W 402 1.743 0.016 5.417 0.3486 0.1459 -0.1693 + 396W W 403 1.600 4.780 2.142 -0.0935 -0.0575 -0.0590 + 397W W 404 2.525 3.706 3.614 -0.2546 -0.1576 -0.2037 + 398W W 405 2.426 0.896 5.200 0.0255 -0.2387 0.1354 + 399W W 406 6.560 5.230 5.051 0.1385 -0.1568 -0.2523 + 400W W 407 0.205 4.938 6.617 -0.0965 0.2389 -0.0605 + 401W W 408 0.843 1.297 5.261 0.2432 0.1165 -0.2879 + 402W W 409 0.758 4.775 1.753 -0.1095 -0.2363 0.0719 + 403W W 410 0.420 1.776 1.983 0.1581 0.2675 -0.0151 + 404W W 411 2.114 0.194 3.832 -0.0293 -0.0371 -0.1689 + 405W W 412 1.858 5.470 3.900 -0.2576 0.1587 0.2204 + 406W W 413 5.242 3.337 2.783 0.0749 0.4053 -0.0167 + 407W W 414 4.966 5.874 5.796 -0.0645 0.3666 0.2444 + 408W W 415 2.733 6.209 5.687 0.0208 -0.0927 -0.0153 + 409W W 416 2.369 0.829 4.579 0.2562 -0.1898 0.0056 + 410W W 417 5.549 4.627 5.550 -0.0126 0.0087 0.1476 + 411W W 418 1.826 4.413 6.490 0.0958 -0.3839 0.3402 + 412W W 419 1.786 0.047 6.466 -0.3252 0.0367 -0.1676 + 413W W 420 1.634 6.216 2.826 0.0062 -0.4174 0.1329 + 414W W 421 5.046 2.880 4.343 0.2616 -0.2115 0.0528 + 415W W 422 6.364 4.596 3.660 -0.1996 0.2649 -0.0414 + 416W W 423 6.299 2.118 1.618 0.0720 0.0832 -0.3617 + 417W W 424 0.158 1.359 3.066 -0.2228 0.2924 0.1208 + 418W W 425 4.926 0.456 4.347 -0.2189 -0.1372 0.0916 + 419W W 426 2.889 1.346 0.551 -0.0797 0.1734 -0.2793 + 420W W 427 1.284 2.810 4.747 -0.0795 -0.2396 -0.0193 + 421W W 428 4.093 6.536 2.970 0.5537 -0.1911 -0.1191 + 422W W 429 1.450 4.675 4.931 -0.0410 -0.0476 -0.1351 + 423W W 430 4.219 1.590 5.084 -0.0007 -0.2994 -0.1296 + 424W W 431 0.363 5.119 1.557 -0.2507 0.0647 0.0318 + 425W W 432 1.710 4.218 6.051 -0.0679 0.3745 -0.2094 + 426W W 433 5.316 0.374 3.434 0.0758 0.0645 -0.0334 + 427W W 434 5.146 5.142 1.672 -0.3852 -0.3585 -0.0477 + 428W W 435 2.915 5.361 0.044 -0.0578 0.2492 -0.0040 + 429W W 436 3.241 5.758 6.457 0.0025 -0.1637 0.2565 + 430W W 437 5.873 6.448 4.411 0.2321 0.0793 -0.0125 + 431W W 438 5.566 2.284 4.732 0.0348 0.3598 -0.0159 + 432W W 439 2.958 5.961 3.158 0.0839 -0.0104 -0.0221 + 433W W 440 6.226 2.562 1.447 0.2905 -0.2134 0.0384 + 434W W 441 0.355 3.600 6.746 0.0296 0.0736 0.1459 + 435W W 442 4.969 3.100 1.813 -0.0773 -0.4467 -0.0328 + 436W W 443 5.388 5.543 3.493 0.2871 -0.0430 0.3530 + 437W W 444 5.225 6.197 3.709 -0.2020 0.1526 -0.0336 + 438W W 445 2.482 4.873 6.056 0.0241 -0.3608 -0.0961 + 439W W 446 0.771 0.915 6.457 -0.3503 -0.2689 0.2208 + 440W W 447 5.834 6.019 6.609 0.0016 0.1159 -0.0452 + 441W W 448 2.190 2.894 0.662 0.1237 0.0359 0.1935 + 442W W 449 6.142 0.256 4.463 0.1042 -0.0032 0.1952 + 443W W 450 5.837 5.313 4.267 -0.1600 -0.1254 -0.3057 + 444W W 451 5.905 6.114 0.641 0.1005 -0.2517 -0.1209 + 445W W 452 4.796 1.681 0.494 -0.2449 -0.2269 0.0821 + 446W W 453 4.203 5.246 1.335 -0.0960 0.2639 0.0419 + 447W W 454 0.370 3.641 3.405 -0.1286 0.0613 0.0584 + 448W W 455 3.602 0.293 1.626 0.1681 0.1834 -0.1916 + 449W W 456 2.390 2.413 0.786 -0.4373 0.1255 -0.1673 + 450W W 457 2.568 6.616 5.933 0.1223 -0.0719 0.1008 + 451W W 458 1.584 4.103 1.953 0.1224 0.0335 -0.2567 + 452W W 459 1.517 0.207 4.466 0.1411 0.1782 -0.2529 + 453W W 460 5.866 0.506 3.288 0.0708 0.0918 0.1921 + 454W W 461 1.453 3.874 4.422 -0.3103 -0.0985 -0.2818 + 455W W 462 5.658 4.577 5.049 -0.0269 0.2038 -0.0805 + 456W W 463 4.340 1.649 4.101 0.0144 0.2215 0.0914 + 457W W 464 0.236 4.204 3.168 -0.0601 -0.0562 -0.0003 + 458W W 465 0.407 5.474 4.057 -0.0311 -0.1814 0.2452 + 459W W 466 4.507 1.824 3.126 -0.0319 -0.1095 -0.1412 + 460W W 467 2.726 5.846 5.095 0.3415 0.0020 0.0554 + 461W W 468 5.031 3.766 1.615 -0.2692 0.0655 0.0748 + 462W W 469 5.143 0.736 6.623 -0.2314 -0.1162 0.2228 + 463W W 470 1.574 0.820 1.486 0.1438 0.3887 0.0482 + 464W W 471 1.417 6.411 2.308 -0.0629 0.1293 -0.2768 + 465W W 472 3.301 5.097 2.258 0.1287 0.1826 -0.1703 + 466W W 473 1.600 3.613 0.099 0.1803 0.3035 -0.1370 + 467W W 474 6.609 3.214 6.141 0.2501 -0.3061 0.0344 + 468W W 475 5.703 5.032 0.799 0.3910 -0.1664 -0.0148 + 469W W 476 0.445 3.323 0.851 0.1672 -0.1107 0.0311 + 470W W 477 0.116 3.465 5.858 -0.0924 -0.1094 0.0827 + 471W W 478 2.057 3.025 2.987 0.0074 0.0077 -0.0516 + 472W W 479 5.232 3.772 4.036 0.1387 -0.1029 -0.1965 + 473W W 480 0.437 4.468 5.512 -0.0125 0.1828 -0.1118 + 474W W 481 3.181 5.181 6.479 0.1637 -0.0410 0.0069 + 475W W 482 5.829 1.596 5.968 -0.1031 0.1948 -0.1043 + 476W W 483 2.457 3.381 0.646 0.2808 0.3199 -0.1650 + 477W W 484 1.715 1.748 5.720 0.0772 0.0327 -0.1196 + 478W W 485 4.816 0.388 1.404 -0.1872 -0.1150 0.0716 + 479W W 486 5.279 2.768 5.706 -0.0068 -0.1501 -0.0633 + 480W W 487 5.842 5.039 5.283 -0.0983 0.4435 -0.0700 + 481W W 488 1.278 1.810 5.455 0.0379 -0.1228 -0.0004 + 482W W 489 5.020 5.830 0.340 -0.1519 0.2013 -0.0496 + 483W W 490 0.795 0.241 5.548 -0.1942 0.1068 -0.2957 + 484W W 491 5.825 1.750 0.076 -0.1402 -0.1765 -0.4981 + 485W W 492 2.296 5.129 2.555 0.0464 -0.4197 0.1309 + 486W W 493 2.726 3.351 1.426 -0.1257 0.1753 -0.0845 + 487W W 494 3.474 0.770 6.802 -0.0829 -0.2091 -0.1837 + 488W W 495 4.174 6.265 0.568 0.0690 0.2938 -0.0311 + 489W W 496 0.605 3.548 4.792 -0.1152 0.0763 -0.2331 + 490W W 497 0.836 3.833 3.249 0.0850 -0.1483 0.0073 + 491W W 498 5.668 5.620 6.375 -0.1689 -0.1260 -0.0828 + 492W W 499 4.699 2.619 2.450 0.1033 0.1244 0.1767 + 493W W 500 2.482 4.638 3.378 0.0205 -0.1571 -0.0361 + 494W W 501 2.048 4.659 4.984 -0.0503 0.0502 -0.2457 + 495W W 502 3.844 5.787 3.644 -0.1571 0.0604 -0.0326 + 496W W 503 6.822 4.602 2.749 -0.1912 0.4366 0.0770 + 497W W 504 2.952 6.325 5.211 -0.2753 0.0257 0.3977 + 498W W 505 2.408 5.302 5.801 -0.0031 0.4968 -0.1392 + 499W W 506 4.136 5.971 1.017 -0.2044 0.0807 0.0020 + 500W W 507 2.146 6.762 6.844 0.1982 -0.1368 0.1350 + 501W W 508 1.371 4.439 0.282 0.0807 -0.1948 0.2450 + 502W W 509 1.243 0.585 1.808 0.0296 -0.1159 -0.3790 + 503W W 510 5.492 1.692 1.209 0.1185 0.1776 0.0052 + 504W W 511 5.239 3.809 0.911 -0.3311 0.3598 0.3204 + 505W W 512 6.708 1.960 1.948 0.0806 -0.1189 0.2931 + 506W W 513 4.849 6.323 6.818 -0.1526 0.6214 0.0146 + 507W W 514 6.419 1.828 0.792 0.0943 -0.0716 -0.2717 + 508W W 515 5.594 4.629 3.180 0.2257 0.2223 -0.1469 + 509W W 516 1.219 6.261 6.045 -0.1551 -0.0868 0.0475 + 510W W 517 6.554 6.098 5.226 0.1454 -0.3298 -0.1694 + 511W W 518 3.278 2.706 6.710 0.3695 -0.0638 0.0776 + 512W W 519 3.804 1.712 2.512 0.1487 -0.0725 0.0978 + 513W W 520 4.763 4.437 0.529 0.0699 0.1107 -0.2108 + 514W W 521 0.324 6.221 6.496 -0.1863 -0.3745 -0.0795 + 515W W 522 1.707 5.074 0.855 0.2109 -0.2708 -0.1107 + 516W W 523 3.909 3.780 5.681 0.0449 -0.2264 0.2418 + 517W W 524 5.620 5.100 5.758 -0.0822 -0.1915 0.1807 + 518W W 525 6.101 5.997 2.273 0.0407 0.0812 -0.0786 + 519W W 526 6.535 5.034 0.562 0.3039 -0.2361 0.0616 + 520W W 527 3.671 5.233 1.341 0.1434 -0.1383 0.1049 + 521W W 528 4.132 2.672 6.751 0.0659 0.0850 0.1528 + 522W W 529 4.407 5.850 3.377 0.2739 0.2192 0.0506 + 523W W 530 0.575 1.731 4.567 0.2178 -0.2707 -0.1466 + 524W W 531 1.953 0.401 0.717 0.0530 -0.0221 0.2075 + 525W W 532 2.776 0.226 6.703 -0.1211 -0.1766 0.0793 + 526W W 533 0.612 2.963 3.479 -0.2340 0.1666 0.2326 + 527W W 534 2.181 4.101 6.313 -0.1688 -0.0452 -0.0144 + 528W W 535 4.704 4.044 2.000 0.1945 0.0687 0.2410 + 529W W 536 0.208 0.070 0.336 0.0375 0.0437 0.0728 + 530W W 537 2.414 3.947 2.196 0.0202 0.2310 0.1323 + 531W W 538 6.069 1.400 3.414 0.2827 -0.3031 0.1211 + 532W W 539 5.076 5.492 5.516 0.0182 0.2412 -0.0204 + 533W W 540 2.921 5.049 4.664 0.3843 -0.1555 0.2196 + 534W W 541 6.644 6.542 4.968 -0.0985 0.1915 0.2624 + 535W W 542 0.423 2.836 0.075 0.3650 -0.1743 0.1658 + 536W W 543 5.593 1.649 2.454 -0.0115 0.0873 -0.0151 + 537W W 544 1.368 3.728 3.654 -0.1001 -0.0073 0.3255 + 538W W 545 2.702 5.432 0.710 -0.2739 0.1616 0.0972 + 539W W 546 2.889 2.592 5.367 0.2724 -0.1533 0.1833 + 540W W 547 3.263 1.102 4.549 -0.0867 0.3074 0.0284 + 541W W 548 3.331 4.399 0.895 0.0130 0.1153 0.1967 + 542W W 549 3.956 5.257 1.728 0.0415 0.0468 0.1338 + 543W W 550 3.079 2.972 3.467 -0.0571 0.1664 0.1155 + 544W W 551 6.022 4.229 1.359 -0.0524 0.0232 0.1272 + 545W W 552 3.501 4.740 2.950 0.0735 -0.0314 -0.0062 + 546W W 553 0.416 6.598 0.657 0.3176 0.1185 -0.1754 + 547W W 554 2.754 5.059 3.501 0.0878 -0.0974 0.0956 + 548W W 555 2.159 6.123 2.764 0.2929 0.1927 0.1603 + 549W W 556 6.183 5.274 0.836 -0.0133 0.4572 -0.1507 + 550W W 557 1.889 3.821 2.270 -0.1078 -0.4637 0.0512 + 551W W 558 6.683 2.967 1.560 -0.2074 0.1551 0.0005 + 552W W 559 5.790 1.832 1.726 -0.1828 0.1962 0.0889 + 553W W 560 1.432 6.686 2.800 -0.4048 0.2464 0.0694 + 554W W 561 4.834 1.512 4.631 0.1129 -0.0408 -0.2167 + 555W W 562 5.081 3.533 6.109 -0.0533 0.3073 0.1993 + 556W W 563 0.517 4.340 5.020 -0.1599 0.1054 0.0035 + 557W W 564 6.455 2.379 5.703 -0.4620 0.2789 0.0274 + 558W W 565 3.949 2.955 5.449 -0.1556 -0.0012 -0.0212 + 559W W 566 1.676 5.637 2.015 0.0793 -0.0895 -0.1808 + 560W W 567 1.486 3.428 4.597 0.0448 0.1134 -0.0462 + 561W W 568 5.498 5.926 2.248 0.0020 -0.1850 0.1454 + 562W W 569 2.339 0.229 2.450 -0.0277 -0.1415 0.0215 + 563W W 570 1.852 2.845 6.276 0.1768 -0.2959 0.2027 + 564W W 571 4.712 4.776 3.620 0.1615 0.2712 0.1001 + 565W W 572 4.727 0.889 1.673 0.0100 0.2812 0.2228 + 566W W 573 0.151 1.448 2.261 0.0237 -0.1184 -0.3712 + 567W W 574 0.623 3.368 5.755 0.1126 0.0010 -0.1149 + 568W W 575 0.900 4.599 2.655 -0.0296 0.0732 0.4771 + 569W W 576 6.769 0.611 4.843 -0.0019 -0.0383 -0.2303 + 570W W 577 3.358 1.107 5.869 -0.2456 0.1126 -0.2929 + 571W W 578 3.548 2.062 6.418 0.5223 -0.0911 -0.0614 + 572W W 579 0.588 5.654 3.584 -0.2733 -0.2206 -0.2231 + 573W W 580 4.877 2.667 6.037 -0.0179 -0.2783 0.3172 + 574W W 581 1.888 2.483 0.735 -0.0241 0.1600 -0.2190 + 575W W 582 6.149 1.310 6.274 -0.0829 0.2049 0.1426 + 576W W 583 3.890 6.297 2.066 0.0694 -0.0963 -0.2437 + 577W W 584 1.942 4.372 3.872 0.0529 -0.1840 0.0352 + 578W W 585 1.207 2.254 0.573 0.2285 0.2458 0.0189 + 579W W 586 5.913 5.289 6.093 0.1766 -0.0306 0.1302 + 580W W 587 4.393 4.509 5.444 -0.3352 -0.0793 -0.2230 + 581W W 588 0.480 1.628 4.020 0.2721 0.3162 0.1885 + 582W W 589 6.350 5.911 5.797 0.2336 -0.1102 -0.2980 + 583W W 590 2.840 0.361 2.659 -0.0622 0.1074 -0.0022 + 584W W 591 4.054 5.362 5.282 0.2741 -0.1307 0.0444 + 585W W 592 3.737 2.781 1.470 -0.0882 0.1023 -0.1685 + 586W W 593 6.576 2.179 0.406 0.1561 -0.2247 0.1096 + 587W W 594 0.524 0.826 6.032 -0.3134 -0.3336 0.0331 + 588W W 595 1.542 3.734 5.267 0.1369 -0.0281 -0.1178 + 589W W 596 5.001 1.351 1.773 0.0453 -0.0045 0.0723 + 590W W 597 5.716 1.106 3.589 0.1726 0.0256 0.0298 + 591W W 598 0.877 5.810 6.007 0.2912 -0.0170 0.6356 + 592W W 599 1.459 6.216 1.293 -0.0539 0.0067 0.3740 + 593W W 600 2.428 2.023 0.027 0.0395 0.0828 -0.0644 + 594W W 601 6.230 5.733 6.296 0.1501 0.2251 -0.0765 + 595W W 602 5.190 4.996 0.763 0.2769 0.1015 0.4202 + 596W W 603 0.209 2.039 0.427 0.0842 0.0484 -0.1379 + 597W W 604 0.967 4.602 4.840 -0.3806 0.1741 0.0048 + 598W W 605 5.611 5.302 1.718 -0.3083 0.2039 -0.2952 + 599W W 606 3.916 1.606 6.595 -0.0130 -0.0685 -0.0825 + 600W W 607 4.381 2.686 0.652 -0.1220 0.1265 0.3623 + 601W W 608 3.380 1.290 6.830 0.0139 -0.2828 0.1537 + 602W W 609 0.949 2.728 5.130 -0.1710 0.0280 -0.2718 + 603W W 610 3.768 2.187 6.839 0.0852 -0.1053 0.2101 + 604W W 611 4.392 6.161 6.438 -0.1795 -0.3236 -0.2394 + 605W W 612 1.956 5.676 0.153 0.0012 -0.0887 0.0074 + 606W W 613 2.640 6.322 2.897 -0.2238 -0.1370 -0.1773 + 607W W 614 1.299 5.625 6.626 -0.1359 0.1910 0.2122 + 608W W 615 4.740 4.427 3.277 0.0501 -0.1125 0.2607 + 609W W 616 0.393 4.724 2.446 -0.1145 0.0822 0.0772 + 610W W 617 0.220 5.535 1.872 -0.3518 0.0491 0.0384 + 611W W 618 6.185 5.594 4.946 0.1534 0.0117 -0.0060 + 612W W 619 5.646 5.800 5.015 -0.2122 -0.0750 0.0560 + 613W W 620 0.713 2.263 6.430 0.2905 0.1396 0.1701 + 614W W 621 1.593 6.105 1.881 0.0816 0.2072 -0.1741 + 615W W 622 2.709 5.082 3.024 -0.1778 -0.3352 -0.2222 + 616W W 623 1.560 0.300 1.604 0.2584 -0.2335 -0.0966 + 617W W 624 2.931 4.536 3.656 0.0647 -0.3099 0.1890 + 618W W 625 1.135 5.181 1.805 -0.0967 0.1783 0.0574 + 619W W 626 1.243 4.558 1.820 -0.0349 0.1091 -0.1333 + 620W W 627 3.827 5.701 1.465 -0.2678 -0.2503 0.1630 + 621W W 628 4.021 4.955 4.766 -0.0796 0.2176 -0.2306 + 622W W 629 6.609 5.539 1.852 0.3948 0.0690 0.3702 + 623W W 630 0.813 6.362 4.834 -0.0386 -0.5323 -0.1400 + 624W W 631 4.695 0.422 0.677 0.2515 0.3345 -0.1415 + 625W W 632 0.101 2.898 4.051 0.1289 -0.3844 -0.3424 + 626W W 633 5.962 6.782 6.672 -0.1439 0.2285 -0.0646 + 627W W 634 0.713 1.173 3.859 0.0511 -0.1109 -0.0486 + 628W W 635 5.588 0.972 2.785 -0.1980 0.0765 -0.0804 + 629W W 636 2.495 3.074 5.743 0.0771 -0.1352 -0.1093 + 630W W 637 5.841 2.514 4.339 -0.0007 -0.0440 0.1346 + 631W W 638 2.909 3.910 2.031 -0.2152 -0.2193 -0.2233 + 632W W 639 4.405 1.202 4.222 0.1099 -0.1553 -0.2900 + 633W W 640 6.703 4.618 4.929 -0.2257 -0.3026 0.2121 + 634W W 641 2.390 5.121 4.657 -0.1105 -0.1752 -0.1258 + 635W W 642 1.939 3.720 0.625 -0.2064 0.0519 -0.1487 + 636W W 643 3.737 0.269 6.600 -0.1817 0.0729 0.3815 + 637W W 644 2.736 1.065 1.027 0.0308 0.0672 0.1709 + 638W W 645 5.470 2.793 4.637 -0.1683 -0.0558 -0.2176 + 639W W 646 3.412 0.818 3.439 -0.0917 0.0350 0.0564 + 640W W 647 1.030 3.538 1.078 0.1257 -0.2451 0.0432 + 641W W 648 6.563 1.731 3.503 0.0929 -0.0434 0.2956 + 642W W 649 1.182 3.122 0.659 0.0370 -0.0257 -0.0863 + 643W W 650 5.302 1.262 3.793 0.1051 0.0893 -0.1732 + 644W W 651 0.821 2.055 1.792 0.2275 0.0001 0.0849 + 645W W 652 1.727 2.383 1.226 -0.1558 0.4098 0.2171 + 646W W 653 2.371 5.169 1.255 -0.3477 -0.1655 -0.1677 + 647W W 654 6.764 6.781 5.890 -0.4199 -0.0478 -0.2005 + 648W W 655 4.347 2.121 4.235 0.0634 0.0731 -0.0656 + 649W W 656 0.217 6.023 3.910 0.3246 0.1372 0.2738 + 650W W 657 4.427 4.840 6.572 0.0743 -0.0107 0.0701 + 651W W 658 0.888 2.899 1.629 -0.0333 0.1938 0.0136 + 652W W 659 0.472 4.340 6.024 -0.0904 -0.0081 0.3505 + 653W W 660 2.382 5.721 1.032 0.0609 -0.2232 -0.4483 + 654W W 661 2.178 5.879 1.998 0.1039 -0.1759 -0.0318 + 655W W 662 2.003 3.738 3.589 -0.0135 -0.0253 0.1404 + 656W W 663 6.847 4.460 3.579 -0.1762 -0.0305 -0.3667 + 657W W 664 5.098 2.576 6.534 0.1771 -0.2960 -0.0343 + 658W W 665 2.656 4.980 3.975 -0.0054 -0.0148 0.0050 + 659W W 666 3.171 5.265 4.302 0.0770 -0.3479 0.0250 + 660W W 667 5.770 2.805 1.605 0.1381 0.1122 -0.2142 + 661W W 668 2.173 0.615 2.125 -0.1599 0.2624 -0.2308 + 662W W 669 4.478 5.515 0.227 0.0714 0.3718 -0.0586 + 663W W 670 2.722 1.748 4.904 0.0923 0.0638 -0.1170 + 664W W 671 0.904 1.520 4.225 0.2258 -0.1267 -0.0120 + 665W W 672 0.388 2.100 6.058 -0.1475 0.0126 -0.1595 + 666W W 673 1.356 4.164 6.523 -0.3436 -0.1260 0.0729 + 667W W 674 4.895 6.788 0.697 -0.0908 -0.2103 -0.1503 + 668W W 675 4.966 3.529 4.890 0.4256 -0.1591 0.2972 + 669W W 676 0.773 1.735 5.570 -0.0063 -0.0073 -0.2090 + 670W W 677 1.501 2.878 1.529 0.0919 -0.0985 0.0544 + 671W W 678 6.466 4.634 5.962 0.1397 0.0092 0.0601 + 672W W 679 2.537 1.580 0.265 0.0119 0.0876 -0.0356 + 673W W 680 5.932 3.145 3.638 -0.0473 0.0930 0.1509 + 674W W 681 4.144 3.919 4.689 0.0681 -0.2231 -0.3571 + 675W W 682 6.619 5.404 0.952 -0.2236 -0.0474 0.0535 + 676W W 683 5.305 0.931 1.774 0.0084 -0.1537 0.2862 + 677W W 684 5.143 4.725 3.443 -0.1284 0.0106 -0.0953 + 678W W 685 6.388 1.885 4.724 0.2227 -0.2674 0.0656 + 679W W 686 5.017 0.044 5.123 -0.0565 -0.2458 0.2200 + 680W W 687 0.704 6.151 3.850 -0.1196 -0.2871 0.1119 + 681W W 688 3.489 4.675 6.301 0.3064 -0.1550 0.0200 + 682W W 689 3.344 3.171 0.022 -0.2885 -0.3833 -0.2026 + 683W W 690 0.419 4.571 0.188 -0.1364 0.3669 0.4366 + 684W W 691 5.146 3.218 5.321 0.1928 -0.2356 0.3105 + 685W W 692 2.342 6.778 2.092 0.0051 0.2779 0.1069 + 686W W 693 5.635 0.365 5.810 0.0309 0.0395 -0.0806 + 687W W 694 1.183 3.537 4.088 0.2591 0.0757 -0.0816 + 688W W 695 0.438 0.559 2.236 -0.1484 -0.4444 -0.2394 + 689W W 696 2.379 0.547 3.527 -0.0244 0.1017 0.2506 + 690W W 697 0.475 2.159 0.009 0.2703 -0.3012 -0.1089 + 691W W 698 4.404 0.538 0.223 -0.1539 0.2160 -0.1340 + 692W W 699 1.660 4.894 5.405 0.1229 0.0627 -0.2308 + 693W W 700 5.116 4.201 4.292 -0.0978 0.3077 -0.0713 + 694W W 701 3.646 2.148 4.943 0.0951 0.1619 -0.0496 + 695W W 702 2.718 5.851 0.407 -0.0038 -0.0206 -0.2050 + 696W W 703 4.491 5.024 0.280 0.2509 0.3698 -0.5079 + 697W W 704 0.459 0.230 0.937 -0.0870 -0.0433 -0.1594 + 698W W 705 6.658 2.047 3.838 0.1553 0.1441 0.0552 + 699W W 706 5.627 5.282 2.216 0.1091 -0.1944 -0.1653 + 700W W 707 6.241 4.828 4.906 -0.3438 0.0302 -0.0407 + 701W W 708 3.604 1.561 6.175 -0.1130 -0.0112 -0.1190 + 702W W 709 3.223 3.460 1.377 -0.2144 -0.0940 0.2220 + 703W W 710 4.421 4.786 1.284 -0.1441 -0.3728 -0.0724 + 704W W 711 0.824 1.487 1.152 0.3835 -0.3727 0.3733 + 705W W 712 4.831 6.525 3.300 -0.0616 -0.3356 -0.1944 + 706W W 713 0.477 4.237 2.655 0.0053 -0.1423 0.1092 + 707W W 714 1.107 3.352 1.611 -0.0126 -0.1771 -0.0148 + 708W W 715 4.948 1.060 3.528 -0.3527 -0.0623 -0.0104 + 709W W 716 1.015 2.885 1.149 -0.0858 0.1276 -0.0446 + 710W W 717 1.766 0.516 6.612 -0.1769 -0.0680 -0.4108 + 711W W 718 4.748 4.016 4.005 0.1646 -0.0188 0.1326 + 712W W 719 2.679 0.214 5.729 0.1477 0.1940 -0.4206 + 713W W 720 4.408 6.488 2.468 -0.1473 0.2875 -0.0511 + 714W W 721 4.754 3.241 4.528 -0.4546 -0.5713 -0.3479 + 715W W 722 5.570 6.723 4.850 0.2175 0.2405 -0.2158 + 716W W 723 1.179 2.736 3.227 0.0369 -0.0914 0.0458 + 717W W 724 0.668 2.917 5.538 -0.2051 0.2544 0.1804 + 718W W 725 4.992 1.136 4.872 0.0598 0.0460 0.1918 + 719W W 726 1.185 4.986 5.222 -0.0897 -0.2580 0.0036 + 720W W 727 2.395 5.399 3.731 0.1364 -0.2518 -0.0163 + 721W W 728 4.261 2.370 5.473 -0.0207 -0.1503 -0.2963 + 722W W 729 5.106 1.748 6.464 -0.1548 0.0325 -0.1342 + 723W W 730 3.332 5.688 3.356 -0.0021 0.2558 0.0464 + 724W W 731 3.836 4.722 6.820 -0.1793 0.0879 0.0880 + 725W W 732 4.941 3.182 5.804 -0.1109 -0.0098 -0.1326 + 726W W 733 6.263 0.214 2.317 0.0522 -0.1239 -0.0589 + 727W W 734 2.055 0.701 0.279 0.0221 0.0594 -0.0187 + 728W W 735 3.025 1.513 1.746 -0.0883 -0.0281 0.0798 + 729W W 736 5.068 6.804 1.589 0.0159 -0.1187 -0.2317 + 730W W 737 4.302 5.662 6.598 -0.1401 0.2242 -0.0442 + 731W W 738 1.057 0.501 0.455 0.2625 -0.1092 0.1298 + 732W W 739 5.180 2.263 6.168 0.1994 -0.2760 0.0671 + 733W W 740 2.440 4.605 0.358 0.1240 0.2556 -0.0708 + 734W W 741 6.232 0.949 2.723 0.2139 0.0430 -0.2277 + 735W W 742 2.187 5.718 4.205 -0.3997 -0.3289 -0.3298 + 736W W 743 6.554 4.172 3.248 -0.2417 0.1545 -0.2634 + 737W W 744 6.271 6.447 2.109 -0.1805 -0.1350 -0.1281 + 738W W 745 1.142 4.821 2.253 -0.1091 0.0834 0.2973 + 739W W 746 2.970 1.724 4.437 0.0243 -0.0901 -0.1206 + 740W W 747 4.603 5.316 4.300 -0.0618 0.0617 0.1853 + 741W W 748 4.115 0.530 0.668 -0.0369 0.3359 -0.3083 + 742W W 749 4.288 4.505 0.059 -0.1485 -0.0153 0.1767 + 743W W 750 3.946 0.382 4.541 0.1995 -0.0528 0.1838 + 744W W 751 5.941 5.039 2.468 -0.2375 0.1448 0.2124 + 745W W 752 4.154 5.238 6.284 -0.1293 -0.1256 0.3339 + 746W W 753 4.140 4.282 2.986 0.1222 0.1706 0.1013 + 747W W 754 1.749 1.465 2.585 -0.4695 -0.2727 -0.1067 + 748W W 755 3.216 3.276 2.316 0.3096 -0.1402 0.3723 + 749W W 756 2.747 0.136 1.286 0.1724 0.1219 -0.1247 + 750W W 757 2.352 5.472 5.247 0.3370 -0.0119 0.0270 + 751W W 758 3.877 4.271 0.340 -0.2532 0.0389 -0.0027 + 752W W 759 6.329 5.235 6.353 0.0696 0.1790 0.1820 + 753W W 760 3.222 0.497 5.423 0.1061 0.3185 0.2656 + 754W W 761 1.490 4.725 3.527 0.0674 -0.1594 0.0196 + 755W W 762 1.997 0.073 1.483 -0.1868 -0.0089 0.0722 + 756W W 763 5.941 3.248 5.141 -0.0833 0.0256 0.2577 + 757W W 764 2.527 3.358 2.812 -0.1404 -0.1486 -0.1884 + 758W W 765 0.723 5.422 1.799 -0.2425 -0.0057 -0.1496 + 759W W 766 0.840 5.939 2.570 0.0819 -0.3299 -0.2441 + 760W W 767 0.245 2.351 1.304 -0.1593 -0.1758 0.0605 + 761W W 768 1.231 5.895 3.009 0.0016 -0.0763 -0.3613 + 762W W 769 2.137 1.964 0.858 -0.0562 0.3051 -0.2582 + 763W W 770 2.972 2.682 5.820 -0.0829 -0.1820 -0.2242 + 764W W 771 2.065 3.536 6.696 -0.0315 -0.0845 0.2791 + 765W W 772 0.066 1.878 4.761 0.0730 0.2194 -0.1557 + 766W W 773 5.652 2.560 6.749 -0.0931 -0.2086 -0.2421 + 767W W 774 6.783 6.191 2.972 -0.0202 -0.0584 -0.1374 + 768W W 775 0.918 2.266 4.830 0.2742 0.1427 -0.0601 + 769W W 776 5.128 2.072 0.406 0.1581 -0.0344 -0.0172 + 770W W 777 3.578 5.361 2.997 -0.1769 -0.0807 0.0479 + 771W W 778 1.675 0.942 0.050 -0.2576 0.3042 -0.4780 + 772W W 779 5.614 3.542 4.324 0.4964 -0.0957 0.0814 + 773W W 780 1.197 6.834 3.683 0.0609 0.1282 0.1975 + 774W W 781 3.429 6.012 3.903 -0.0332 0.0594 0.1268 + 775W W 782 6.310 2.861 5.021 0.2546 0.1090 0.0656 + 776W W 783 4.862 4.609 1.073 0.1368 0.3383 0.4071 + 777W W 784 4.646 6.199 0.978 -0.0776 -0.0534 -0.0401 + 778W W 785 5.142 0.283 0.370 0.2298 0.0802 0.1284 + 779W W 786 5.919 5.180 1.287 -0.1224 -0.2878 -0.0675 + 780W W 787 5.668 1.835 5.520 0.0228 -0.3660 0.0210 + 781W W 788 2.282 0.314 6.584 -0.2180 -0.0147 -0.3301 + 782W W 789 2.939 2.800 4.849 -0.2260 -0.0929 -0.1528 + 783W W 790 4.319 4.809 1.809 0.2474 0.0341 -0.1882 + 784W W 791 5.076 1.261 0.299 0.1792 0.0862 0.1161 + 785W W 792 3.045 5.808 0.851 0.2130 -0.0926 -0.0784 + 786W W 793 5.003 1.563 1.237 -0.0470 -0.0513 -0.0378 + 787W W 794 0.511 4.005 3.666 -0.0834 -0.1636 0.0507 + 788W W 795 6.557 6.459 1.082 -0.4306 -0.1683 -0.2837 + 789W W 796 1.185 3.102 6.579 -0.1343 -0.2153 0.0217 + 790W W 797 5.674 4.804 1.473 0.1047 0.6117 0.2175 + 791W W 798 1.104 2.228 6.728 -0.2313 0.0323 -0.3070 + 792W W 799 1.235 4.499 5.384 0.2455 -0.0682 -0.1610 + 793W W 800 4.561 0.774 3.953 0.2298 -0.1532 -0.2697 + 794W W 801 1.479 0.454 4.037 -0.2068 0.1586 0.1049 + 795W W 802 5.813 1.401 0.922 0.0525 0.1975 -0.2025 + 796W W 803 2.289 4.162 3.525 -0.2809 0.0447 0.0880 + 797W W 804 6.300 0.988 1.097 -0.0811 -0.0613 -0.0255 + 798W W 805 2.717 0.508 2.193 -0.0152 -0.4152 -0.0141 + 799W W 806 3.853 0.773 5.368 -0.2043 -0.0539 0.2804 + 800W W 807 1.828 2.057 2.807 0.2376 0.0297 -0.1600 + 801W W 808 5.206 3.048 6.202 0.1382 -0.1105 0.0254 + 802W W 809 4.424 2.931 3.614 0.0013 0.1260 0.1769 + 803W W 810 1.597 6.607 6.840 0.2219 -0.0033 0.1530 + 804W W 811 4.026 4.877 0.984 0.0708 0.1179 -0.1955 + 805W W 812 0.360 2.925 4.544 0.0725 0.1459 -0.1505 + 806W W 813 2.612 6.429 4.046 0.3208 -0.1494 0.0727 + 807W W 814 1.576 4.910 3.064 0.0161 -0.1945 0.1031 + 808W W 815 6.503 5.316 5.816 0.0483 0.0177 0.1324 + 809W W 816 2.914 5.736 1.732 -0.1036 -0.0467 -0.1238 + 810W W 817 6.195 2.150 2.778 0.0359 0.1687 0.2007 + 811W W 818 4.131 1.572 3.565 0.2448 0.1606 0.2295 + 812W W 819 6.096 5.741 0.930 0.2659 -0.1713 0.1576 + 813W W 820 5.774 3.068 4.211 -0.0690 -0.3359 0.1768 + 814W W 821 6.786 4.864 2.327 0.1325 0.3087 -0.3132 + 815W W 822 5.649 4.529 0.618 -0.4087 0.2645 0.0988 + 816W W 823 3.812 5.743 6.449 0.0870 -0.1040 0.2270 + 817W W 824 5.809 2.555 5.768 -0.0105 -0.1048 0.0255 + 818W W 825 2.229 0.116 5.216 -0.2745 -0.3159 0.0511 + 819W W 826 5.092 1.131 5.384 -0.0045 -0.0718 0.3493 + 820W W 827 4.551 0.460 2.028 -0.1349 0.1932 -0.1997 + 821W W 828 1.726 4.314 5.184 -0.2160 0.0253 0.0608 + 822W W 829 4.849 4.734 1.902 0.0161 -0.0459 0.1350 + 823W W 830 6.835 1.620 3.911 -0.0115 0.0197 -0.1189 + 824W W 831 1.474 0.362 6.253 0.1373 -0.1508 -0.1798 + 825W W 832 5.864 5.110 6.587 -0.2120 -0.0474 0.1201 + 826W W 833 2.383 6.268 0.362 -0.0610 0.0039 -0.0833 + 827W W 834 4.105 4.469 4.595 0.1058 -0.0354 -0.1263 + 828W W 835 6.260 6.345 6.553 -0.3066 0.4145 -0.0708 + 829W W 836 5.084 0.924 2.592 -0.2636 0.4483 0.2776 + 830W W 837 4.653 6.473 1.425 0.2263 0.1332 -0.0465 + 831W W 838 6.835 0.853 3.045 0.1782 -0.1573 0.2888 + 832W W 839 1.157 6.390 5.213 0.1757 0.1051 0.0087 + 833W W 840 5.385 0.891 3.253 -0.0918 0.2904 0.2305 + 834W W 841 0.108 1.706 2.709 -0.1430 0.2506 -0.0957 + 835W W 842 3.713 6.146 5.419 -0.3891 -0.0220 -0.3093 + 836W W 843 3.859 1.886 5.898 0.1020 -0.3030 -0.1438 + 837W W 844 0.054 3.225 0.054 -0.0652 0.0242 -0.1851 + 838W W 845 0.446 2.737 6.391 0.0755 -0.0747 0.0342 + 839W W 846 5.329 1.796 3.960 0.2113 -0.1501 0.3010 + 840W W 847 5.150 5.009 5.846 0.1098 0.1446 -0.1178 + 841W W 848 1.921 0.203 2.010 -0.0972 -0.1369 0.4296 + 842W W 849 0.870 4.736 4.327 -0.1702 0.0320 -0.0553 + 843W W 850 6.454 1.951 5.384 0.2031 -0.4330 -0.0422 + 844W W 851 6.722 2.409 1.587 0.3162 -0.0147 0.1352 + 845W W 852 4.352 3.754 3.088 0.2108 -0.0995 0.0722 + 846W W 853 0.669 5.909 5.016 0.2515 0.0971 -0.1332 + 847W W 854 6.093 4.765 6.231 0.0364 0.2703 0.1308 + 848W W 855 5.007 1.883 3.029 0.1424 0.0944 -0.0693 + 849W W 856 3.211 2.419 4.573 -0.0497 0.3754 0.0357 + 850W W 857 3.959 6.146 6.722 0.1879 -0.2309 -0.0264 + 851W W 858 3.669 4.000 4.399 0.2817 0.2829 0.0781 + 852W W 859 1.969 1.013 3.954 0.1793 -0.0603 0.2355 + 853W W 860 0.297 6.456 4.962 -0.0918 0.1385 -0.0361 + 854W W 861 0.328 4.087 0.016 0.1689 0.1781 -0.0170 + 855W W 862 4.144 3.975 6.808 0.2910 -0.1687 0.1616 + 856W W 863 1.223 4.890 3.999 0.1039 0.2374 -0.1584 + 857W W 864 0.155 4.955 5.182 -0.0191 0.0018 0.0241 + 858W W 865 5.266 3.273 4.580 0.1539 -0.0232 -0.2392 + 859W W 866 3.569 3.957 0.640 0.0770 0.1460 0.0518 + 860W W 867 3.188 4.113 5.121 0.1538 0.1360 -0.1403 + 861W W 868 2.587 3.433 6.084 0.1578 -0.2953 -0.1367 + 862W W 869 2.117 4.179 0.407 0.0392 0.2389 -0.0889 + 863W W 870 3.663 1.532 0.788 0.0556 0.0954 0.1455 + 864W W 871 1.847 2.184 1.817 0.1339 0.1255 -0.0699 + 865W W 872 5.598 4.145 6.147 0.2262 0.1453 0.2439 + 866W W 873 3.883 1.096 6.694 -0.1110 -0.0650 -0.0592 + 867W W 874 2.105 1.089 2.723 -0.0828 -0.0051 -0.2449 + 868W W 875 3.383 6.692 6.351 -0.0330 0.1178 -0.0389 + 869W W 876 0.315 2.576 3.068 -0.0320 0.1027 -0.1499 + 870W W 877 3.949 1.910 3.867 0.2522 -0.0007 0.0927 + 871W W 878 0.929 5.207 4.757 0.0431 -0.2212 -0.1700 + 872W W 879 6.034 5.723 4.032 -0.2226 -0.2267 0.1562 + 873W W 880 2.473 3.871 0.770 0.0945 0.2607 0.0729 + 874W W 881 2.983 5.334 5.170 -0.1022 -0.1311 -0.0024 + 875W W 882 6.535 6.326 0.287 -0.2374 0.3338 0.1076 + 876W W 883 5.102 0.601 5.231 -0.1050 0.1249 -0.1646 + 877W W 884 1.231 4.283 2.275 0.0854 -0.0329 0.3691 + 878W W 885 1.318 5.080 5.789 -0.2252 0.0816 -0.2050 + 879W W 886 0.149 0.635 0.283 -0.0212 0.2265 -0.0231 + 880W W 887 0.684 5.205 4.314 -0.0471 0.2891 -0.0150 + 881W W 888 4.175 2.087 2.495 -0.0512 0.2080 0.4181 + 882W W 889 0.059 0.347 6.729 0.2304 -0.0753 -0.2042 + 883W W 890 2.702 5.721 6.480 -0.2504 0.0273 -0.0005 + 884W W 891 2.962 3.813 6.161 0.0760 -0.1897 -0.2387 + 885W W 892 1.681 6.331 4.265 -0.1546 0.1696 0.0934 + 886W W 893 0.415 4.884 6.106 -0.3624 -0.2966 -0.1468 + 887W W 894 5.492 5.093 6.254 -0.2910 -0.0244 0.4221 + 888W W 895 6.128 5.396 2.950 -0.0949 -0.1031 0.2409 + 889W W 896 1.044 3.041 3.761 0.1026 0.1222 0.0306 + 890W W 897 4.748 1.628 0.005 -0.2873 -0.1606 -0.2814 + 891W W 898 2.720 5.485 4.739 -0.0529 -0.2283 0.0807 + 892W W 899 0.722 3.368 3.137 -0.0423 -0.1344 0.1056 + 893W W 900 0.692 5.690 3.024 -0.0239 0.0777 0.3101 + 894W W 901 1.000 4.125 1.826 -0.2649 0.0261 -0.1437 + 895W W 902 3.027 2.236 6.613 -0.2928 0.4116 -0.1268 + 896W W 903 6.089 4.347 0.356 -0.1192 0.2608 0.0711 + 897W W 904 5.729 2.669 2.310 0.1202 -0.3154 0.0283 + 898W W 905 1.953 0.938 5.557 0.0201 0.1849 -0.0481 + 899W W 906 3.617 4.189 6.680 -0.0458 -0.2330 0.0130 + 900W W 907 1.103 2.773 5.775 -0.0229 0.0981 -0.3139 + 901W W 908 3.190 5.975 5.596 0.1074 -0.1244 0.0720 + 902W W 909 1.060 6.102 5.612 0.0585 -0.0518 0.3629 + 903W W 910 2.578 0.716 6.813 -0.0207 0.2251 0.0038 + 904W W 911 6.653 5.883 1.011 -0.5334 -0.1890 -0.0056 + 905W W 912 0.702 3.799 0.229 0.1445 0.0446 0.0609 + 906W W 913 6.387 3.293 4.822 -0.0780 -0.1362 -0.0046 + 907W W 914 3.621 5.689 5.586 -0.1045 0.1532 0.0335 + 908W W 915 1.859 5.731 5.158 0.0741 0.2073 -0.2052 + 909W W 916 1.285 1.293 2.826 0.3495 0.0902 -0.1787 + 910W W 917 6.729 4.260 0.344 0.0510 -0.2705 -0.1797 + 911W W 918 3.389 3.513 4.353 0.0676 0.2922 -0.1362 + 912W W 919 5.288 5.595 2.989 -0.0370 -0.0631 0.0769 + 913W W 920 4.157 2.362 0.314 0.1259 0.0463 0.1110 + 914W W 921 3.038 6.648 6.784 0.1590 0.2601 0.0432 + 915W W 922 5.066 4.264 1.862 0.0625 -0.0698 0.3130 + 916W W 923 0.134 1.158 4.804 -0.1196 0.0386 -0.1130 + 917W W 924 3.331 1.536 0.432 0.0083 -0.2761 0.0454 + 918W W 925 3.150 4.978 3.787 0.0162 0.1707 -0.0033 + 919W W 926 6.795 1.030 1.991 0.2608 0.1055 -0.1319 + 920W W 927 4.324 0.093 2.781 0.0859 -0.1964 -0.0944 + 921W W 928 2.296 0.492 4.951 -0.0345 -0.3388 0.3677 + 922W W 929 6.041 5.423 5.630 0.0610 0.0423 -0.0043 + 923W W 930 4.984 4.353 3.677 0.2757 0.1286 -0.1238 + 924W W 931 0.715 1.595 1.627 -0.2570 -0.1324 0.1659 + 925W W 932 1.361 2.099 1.676 0.1299 -0.0671 -0.1800 + 926W W 933 0.673 0.424 2.698 -0.4025 -0.2223 0.1335 + 927W W 934 0.419 1.054 0.280 -0.1864 -0.0521 0.1494 + 928W W 935 3.300 1.903 6.019 0.3352 -0.0303 0.0111 + 929W W 936 4.304 6.425 3.382 -0.0492 0.2279 -0.2131 + 930W W 937 3.319 2.990 1.761 -0.0483 -0.0550 0.4097 + 931W W 938 5.677 0.351 1.124 -0.0055 0.0698 -0.0117 + 932W W 939 0.246 5.411 5.855 -0.1574 0.1726 0.0725 + 933W W 940 2.041 4.337 1.461 0.0852 -0.0137 -0.3983 + 934W W 941 0.967 1.891 2.731 0.1777 0.1537 -0.1930 + 935W W 942 2.253 0.987 1.305 -0.2709 0.1213 0.0160 + 936W W 943 6.597 5.993 2.319 0.0578 -0.0241 0.1430 + 937W W 944 2.093 3.124 4.565 0.1949 0.0975 -0.2940 + 938W W 945 0.317 6.756 6.687 0.2280 0.1243 0.1347 + 939W W 946 2.938 1.261 5.650 0.1577 0.0841 -0.0704 + 940W W 947 1.236 5.737 1.844 0.0174 -0.0396 0.0956 + 941W W 948 3.676 6.655 3.312 -0.2327 0.3566 0.3572 + 942W W 949 0.682 6.241 5.849 0.0845 0.2842 -0.2650 + 943W W 950 5.897 4.198 2.847 -0.0677 -0.2017 -0.1211 + 944W W 951 2.102 4.536 6.839 0.0364 -0.1667 0.0498 + 945W W 952 3.968 1.155 3.279 -0.0746 -0.2834 -0.1313 + 946W W 953 2.871 1.475 1.192 -0.1550 0.1075 0.4251 + 947W W 954 3.886 3.890 6.326 0.0385 0.1743 -0.1527 + 948W W 955 4.721 3.097 1.389 0.0095 -0.1115 0.1426 + 949W W 956 3.348 3.890 1.709 -0.0004 -0.2306 -0.2114 + 950W W 957 2.416 2.646 5.520 0.3839 0.1851 -0.1998 + 951W W 958 5.741 4.439 4.193 -0.0247 -0.1359 -0.1340 + 952W W 959 2.319 5.901 3.716 -0.0277 -0.0500 -0.0646 + 953W W 960 5.051 0.336 6.225 -0.3046 -0.2064 0.2511 + 954W W 961 0.443 1.886 1.294 0.0629 -0.0653 0.0196 + 955W W 962 3.234 3.762 4.767 -0.2114 -0.1039 -0.1391 + 956W W 963 0.586 5.673 1.337 -0.3369 -0.0293 -0.0389 + 957W W 964 1.621 2.492 2.937 -0.0304 0.2502 -0.0912 + 958W W 965 3.549 3.405 3.172 -0.1183 -0.0678 0.2094 + 959W W 966 5.414 2.023 2.073 0.4995 -0.2155 0.1651 + 960W W 967 1.243 5.067 2.693 -0.0201 0.0585 0.1881 + 961W W 968 0.147 0.926 4.343 -0.0069 0.2291 -0.0987 + 962W W 969 5.787 1.545 4.183 -0.0762 0.0183 0.0529 + 963W W 970 3.138 1.289 3.593 0.0682 0.1080 -0.3624 + 964W W 971 5.882 4.741 3.568 0.3371 0.0074 0.0030 + 965W W 972 5.205 3.126 2.303 0.0746 -0.2076 -0.0920 + 966W W 973 4.359 6.468 4.022 -0.0290 -0.1769 0.1977 + 967W W 974 2.775 2.829 0.567 0.4323 0.1254 -0.0563 + 968W W 975 2.891 2.819 6.307 -0.0336 0.1587 0.0174 + 969W W 976 6.452 5.042 2.692 -0.1683 0.1840 -0.2147 + 970W W 977 3.627 4.582 4.661 -0.0875 0.3438 -0.2801 + 971W W 978 5.647 4.173 1.002 -0.0267 -0.0550 -0.0055 + 972W W 979 5.475 0.267 5.259 0.0336 -0.0618 0.0193 + 973W W 980 3.580 2.052 0.926 -0.0737 0.0733 0.1453 + 974W W 981 4.547 2.219 0.806 0.2370 0.0653 0.1408 + 975W W 982 6.212 2.361 3.619 0.0606 0.0243 -0.1730 + 976W W 983 0.596 6.179 0.036 -0.2225 0.0689 -0.0242 + 977W W 984 2.280 4.267 3.030 0.1426 0.0444 -0.3074 + 978W W 985 2.457 1.151 5.634 0.3638 -0.1131 -0.0887 + 979W W 986 1.863 2.754 0.248 0.1561 0.0551 -0.1741 + 980W W 987 4.731 5.538 3.159 -0.3105 0.3470 -0.1206 + 981W W 988 2.690 0.209 0.820 0.3533 0.0033 -0.0102 + 982W W 989 5.587 2.947 0.510 0.1461 0.2120 0.2654 + 983W W 990 5.787 6.251 1.983 0.3566 -0.1338 -0.0336 + 984W W 991 5.655 1.701 6.503 0.1990 0.0865 0.1376 + 985W W 992 1.705 4.838 3.959 -0.0908 -0.0829 -0.1884 + 986W W 993 5.841 5.921 4.438 -0.1643 0.0459 0.2507 + 987W W 994 0.250 1.881 3.178 0.0422 -0.1399 -0.3253 + 988W W 995 4.708 6.174 4.884 -0.1542 0.3191 0.0881 + 989W W 996 1.425 2.733 3.913 0.0938 0.0282 -0.1096 + 990W W 997 5.375 3.709 3.190 -0.2158 -0.1089 0.0086 + 991W W 998 0.374 3.765 1.762 0.1885 0.1931 0.0738 + 992W W 999 3.210 3.624 5.730 -0.0532 -0.1653 0.0289 + 993W W 1000 0.126 2.481 5.685 0.1967 -0.2693 0.1043 + 994W W 1001 1.704 1.204 6.438 -0.1604 0.0148 0.0558 + 995W W 1002 3.714 2.238 1.515 0.2554 -0.1233 -0.1092 + 996W W 1003 4.397 3.078 6.821 0.2272 -0.2134 0.1638 + 997W W 1004 5.583 5.562 3.943 0.0750 0.0567 0.0550 + 998W W 1005 2.000 0.595 1.617 -0.0784 -0.2047 0.0912 + 999W W 1006 1.619 4.001 2.736 0.0180 -0.1669 -0.0823 + 1000W W 1007 6.073 0.949 0.634 0.0050 0.0342 0.1760 + 1001W W 1008 5.281 2.411 0.749 -0.0305 -0.0527 0.0908 + 1002W W 1009 1.575 2.605 5.808 0.1948 0.2860 0.1792 + 1003W W 1010 3.088 1.037 1.940 0.2783 0.1347 0.0111 + 1004W W 1011 0.492 0.961 5.220 -0.0760 0.0742 0.0036 + 1005W W 1012 3.502 4.579 0.443 -0.1506 -0.1644 0.3224 + 1006W W 1013 2.221 3.423 3.863 -0.2354 0.0996 -0.0827 + 1007W W 1014 4.406 0.589 3.012 0.2366 0.0279 0.1271 + 1008W W 1015 3.309 0.361 4.895 0.1799 0.3579 0.0376 + 1009W W 1016 3.342 3.876 3.057 -0.1990 0.0358 -0.0332 + 1010W W 1017 6.472 4.845 1.092 -0.0271 -0.1418 0.1127 + 1011W W 1018 0.474 2.732 0.997 -0.0371 0.1123 -0.2708 + 1012W W 1019 4.318 3.044 1.850 -0.0005 -0.2812 -0.3323 + 1013W W 1020 3.803 5.363 4.657 -0.2793 -0.5507 0.0512 + 1014W W 1021 4.486 6.600 5.057 0.0927 0.0649 -0.0894 + 1015W W 1022 6.560 0.787 0.711 0.0867 -0.3509 0.3683 + 1016W W 1023 2.069 5.489 1.744 0.2619 -0.0092 0.0051 + 1017W W 1024 0.980 0.080 2.561 -0.2809 0.0954 -0.1593 + 1018W W 1025 4.413 2.000 3.714 -0.2460 -0.0627 0.1250 + 1019W W 1026 4.364 1.996 5.875 0.2776 0.0679 -0.2410 + 1020W W 1027 5.079 5.161 2.197 0.1889 0.0877 0.1062 + 1021W W 1028 4.560 1.313 1.327 -0.3579 0.1572 0.3021 + 1022W W 1029 2.759 4.480 5.185 0.1492 -0.3744 0.3181 + 1023W W 1030 6.662 5.377 3.159 -0.2011 0.0388 0.0541 + 1024W W 1031 4.954 1.803 2.083 -0.0427 -0.0315 -0.0723 + 1025W W 1032 6.527 1.020 5.023 0.0597 -0.1373 -0.2668 + 1026W W 1033 3.245 2.541 1.426 0.1008 -0.1103 -0.2169 + 1027W W 1034 4.395 6.019 1.931 -0.0238 -0.0873 0.0722 + 1028W W 1035 4.251 4.209 1.143 -0.0212 -0.2264 0.3360 + 1029W W 1036 3.107 2.521 2.477 0.2334 0.0264 0.1530 + 1030W W 1037 3.120 4.659 2.110 -0.0504 -0.0770 -0.1455 + 1031W W 1038 5.477 5.972 1.752 0.0215 -0.0951 0.2299 + 1032W W 1039 5.232 0.223 4.683 0.2047 -0.0102 0.0594 + 1033W W 1040 0.542 1.253 4.429 -0.1033 0.0881 -0.2948 + 1034W W 1041 4.975 2.846 3.848 0.1932 0.2208 0.3464 + 1035W W 1042 1.815 2.947 2.532 -0.1051 -0.2213 0.2144 + 1036W W 1043 0.920 3.660 2.021 -0.2075 0.0163 0.0883 + 1037W W 1044 3.324 0.785 1.080 -0.0100 0.2486 -0.0251 + 1038W W 1045 2.230 5.914 6.341 -0.0907 -0.0466 -0.1389 + 1039W W 1046 6.716 6.730 3.164 0.1659 0.1622 -0.0638 + 1040W W 1047 5.902 3.662 3.323 -0.4419 0.2578 -0.2361 + 1041W W 1048 6.732 5.428 6.627 0.1292 0.1979 -0.0695 + 1042W W 1049 1.480 0.491 2.480 0.0419 0.1574 -0.1163 + 1043W W 1050 6.625 2.571 5.281 -0.1022 -0.1790 0.0347 + 1044W W 1051 3.794 6.360 3.741 -0.0104 0.2254 -0.1283 + 1045W W 1052 5.694 2.062 6.095 0.2801 0.1821 0.0161 + 1046W W 1053 5.344 0.741 0.945 -0.0186 0.0043 -0.1803 + 1047W W 1054 4.172 1.541 1.542 0.1060 0.0596 0.1813 + 1048W W 1055 3.605 6.287 6.389 -0.1238 0.0253 0.1927 + 1049W W 1056 4.100 0.872 3.804 -0.2316 0.0059 -0.0661 + 1050W W 1057 2.544 5.881 2.672 -0.3554 0.1587 0.1460 + 1051W W 1058 6.116 3.361 1.784 -0.2451 -0.1794 -0.0810 + 1052W W 1059 5.151 5.595 6.416 -0.3049 0.0059 -0.0807 + 1053W W 1060 4.573 1.227 0.286 -0.1788 -0.0718 -0.1760 + 1054W W 1061 4.948 5.774 3.624 -0.2416 -0.0964 0.0932 + 1055W W 1062 1.868 4.031 3.167 0.2337 -0.0596 -0.1197 + 1056W W 1063 2.073 5.640 2.606 -0.0873 -0.2040 -0.2247 + 1057W W 1064 1.448 1.743 2.877 0.3765 0.4208 -0.0687 + 1058W W 1065 2.377 5.484 0.299 -0.0162 -0.2612 0.1426 + 1059W W 1066 5.793 6.804 6.144 0.3687 -0.1917 0.2115 + 1060W W 1067 4.649 4.939 2.387 -0.2661 0.4406 0.2426 + 1061W W 1068 2.845 5.044 5.624 -0.1231 0.0174 0.0574 + 1062W W 1069 5.522 0.157 6.496 -0.1479 -0.2366 0.0451 + 1063W W 1070 1.802 3.904 1.533 0.0090 -0.0252 0.0109 + 1064W W 1071 4.886 4.667 4.555 -0.1014 -0.2498 -0.3604 + 1065W W 1072 4.110 1.156 2.325 0.5145 0.0625 0.1168 + 1066W W 1073 4.093 4.863 5.610 0.0572 -0.0191 -0.1306 + 1067W W 1074 2.183 1.679 2.717 0.2508 0.1277 0.2270 + 1068W W 1075 5.033 0.895 4.116 -0.1139 -0.0398 0.2086 + 1069W W 1076 6.033 6.609 3.961 0.3855 0.0212 0.1996 + 1070W W 1077 1.351 5.297 2.246 0.1460 0.2122 0.3060 + 1071W W 1078 0.149 6.235 2.364 -0.2098 -0.1682 0.3201 + 1072W W 1079 2.857 5.339 6.022 0.0239 0.0813 0.0663 + 1073W W 1080 3.089 3.109 5.543 0.1328 -0.2160 0.0629 + 1074W W 1081 2.152 1.949 2.297 -0.2198 -0.2543 0.2722 + 1075W W 1082 3.763 1.270 4.991 -0.1094 0.0841 -0.0492 + 1076W W 1083 2.308 1.462 1.235 -0.1448 -0.3544 -0.2239 + 1077W W 1084 0.004 0.200 1.425 -0.0404 -0.2280 -0.2399 + 1078W W 1085 6.075 4.113 0.802 -0.0823 0.0039 -0.3807 + 1079W W 1086 3.231 5.969 0.434 0.0593 0.2042 -0.1569 + 1080W W 1087 2.446 0.713 5.919 -0.0680 -0.5017 0.2596 + 1081W W 1088 3.628 6.805 4.702 0.2554 -0.2007 -0.0668 + 1082W W 1089 5.027 2.173 5.287 -0.0463 -0.1219 0.2862 + 1083W W 1090 2.588 4.129 0.412 0.1146 -0.0390 0.5164 + 1084W W 1091 3.872 2.456 2.337 -0.2870 0.0868 -0.0105 + 1085W W 1092 3.652 0.648 1.997 -0.4481 -0.0064 0.0733 + 1086W W 1093 0.912 2.006 3.937 -0.0240 0.3568 -0.0103 + 1087W W 1094 4.084 0.579 5.984 0.3675 0.0435 -0.3427 + 1088W W 1095 0.731 2.493 3.338 0.0502 -0.1131 -0.0441 + 1089W W 1096 6.833 0.062 3.970 0.2289 -0.0214 -0.1177 + 1090W W 1097 0.593 1.625 2.978 -0.0631 0.0458 -0.1255 + 1091W W 1098 6.628 3.585 2.791 -0.0597 0.0155 0.0077 + 1092W W 1099 1.648 5.467 5.829 0.4120 0.1701 0.0185 + 1093W W 1100 3.089 6.239 1.639 0.4712 -0.1591 0.0447 + 1094W W 1101 1.658 5.796 4.349 -0.0545 0.1707 0.1559 + 1095W W 1102 0.076 2.327 3.459 0.1615 0.2201 -0.0328 + 1096W W 1103 1.022 0.515 2.346 0.1102 0.0664 0.1342 + 1097W W 1104 2.583 0.830 3.108 0.0206 0.1136 0.0373 + 1098W W 1105 1.953 5.242 2.183 0.0430 -0.0850 0.0139 + 1099W W 1106 2.400 0.676 0.853 -0.1306 0.0152 0.1360 + 1100W W 1107 2.041 1.741 1.844 0.0579 0.1966 -0.1103 + 1101W W 1108 3.622 6.538 5.919 -0.0457 -0.0041 0.0635 + 1102W W 1109 0.011 1.693 0.960 -0.1315 0.0802 -0.1014 + 1103W W 1110 0.489 6.085 0.546 0.0691 -0.0150 0.2047 + 1104W W 1111 5.244 6.095 6.533 0.0391 0.1923 -0.2295 + 1105W W 1112 3.804 2.095 2.858 0.2391 0.0688 0.2368 + 1106W W 1113 6.238 1.251 5.793 0.1314 0.1184 -0.0176 + 1107W W 1114 3.385 5.439 0.005 -0.0185 -0.0468 -0.2246 + 1108W W 1115 2.261 5.656 4.783 0.2181 0.0925 -0.1416 + 1109W W 1116 6.364 5.326 4.129 -0.0362 0.0246 0.1184 + 1110W W 1117 0.371 5.996 2.793 -0.1062 -0.1394 -0.4821 + 1111W W 1118 5.351 5.056 5.333 0.4962 0.1823 -0.0050 + 1112W W 1119 4.627 0.728 1.048 -0.0140 0.0541 0.0311 + 1113W W 1120 5.242 5.558 2.491 -0.3045 0.0373 -0.5105 + 1114W W 1121 4.519 5.969 2.401 0.0623 0.3484 -0.0387 + 1115W W 1122 6.178 6.023 3.259 0.0472 0.0445 0.3424 + 1116W W 1123 3.703 0.416 1.087 -0.2063 -0.0029 -0.0751 + 1117W W 1124 1.083 1.137 1.663 0.0024 0.0555 0.2961 + 1118W W 1125 0.175 3.361 4.319 -0.1147 0.2732 0.1619 + 1119W W 1126 4.374 1.758 4.629 -0.0199 0.4107 -0.0122 + 1120W W 1127 2.812 1.980 6.177 0.2824 -0.0448 -0.0493 + 1121W W 1128 4.736 3.929 3.417 0.3010 -0.3533 0.2654 + 1122W W 1129 0.023 3.560 6.399 0.0457 -0.0467 0.1912 + 1123W W 1130 1.999 5.273 5.482 -0.0496 -0.0291 -0.2207 + 1124W W 1131 4.704 0.219 3.965 -0.0544 -0.0470 -0.0352 + 1125W W 1132 4.953 0.891 0.698 -0.2436 -0.2022 -0.2454 + 1126W W 1133 0.230 0.203 5.506 -0.1039 0.1097 0.0441 + 1127W W 1134 5.383 4.834 1.936 -0.0220 -0.0832 -0.2400 + 1128W W 1135 5.820 4.545 2.388 0.1933 -0.0770 -0.0948 + 1129W W 1136 0.816 2.434 0.230 -0.1971 0.1051 -0.0225 + 1130W W 1137 4.007 4.799 6.234 -0.2962 0.0056 0.1195 + 1131W W 1138 3.607 6.435 0.797 -0.1584 -0.1144 -0.0407 + 1132W W 1139 1.348 2.692 2.536 -0.0992 -0.1666 0.0933 + 1133W W 1140 4.341 4.957 5.163 -0.0363 -0.0709 -0.0936 + 1134W W 1141 2.952 1.424 3.200 -0.2481 0.3060 0.3049 + 1135W W 1142 4.996 5.935 2.217 -0.2085 -0.3428 -0.1787 + 1136W W 1143 1.776 4.356 2.395 0.1646 0.1242 -0.3037 + 1137W W 1144 5.630 4.677 6.032 0.2170 -0.0495 -0.2636 + 1138W W 1145 3.925 5.476 0.975 0.0835 -0.0724 -0.2026 + 1139W W 1146 4.592 5.714 4.621 0.0230 -0.0141 0.0367 + 1140W W 1147 6.312 6.416 2.977 0.2034 -0.5122 0.3201 + 1141W W 1148 5.606 1.187 4.641 0.0569 0.0667 0.1797 + 1142W W 1149 6.261 5.889 0.115 -0.3144 0.1804 0.0003 + 1143W W 1150 2.298 4.060 6.822 -0.3758 -0.0322 -0.2278 + 1144W W 1151 1.673 6.466 3.729 -0.2094 0.1122 -0.1278 + 1145W W 1152 0.709 3.893 4.205 0.4498 -0.2180 0.1072 + 1146W W 1153 2.042 2.718 4.343 0.2071 0.1328 -0.0739 + 1147W W 1154 4.629 5.144 1.646 -0.0496 -0.0306 -0.2468 + 1148W W 1155 0.472 5.210 5.469 -0.1767 -0.0690 -0.3225 + 1149W W 1156 4.417 1.572 2.438 0.1142 -0.1741 0.0960 + 1150W W 1157 5.388 6.014 0.633 0.2820 0.4147 -0.2008 + 1151W W 1158 4.559 4.935 6.040 0.0282 0.2362 -0.0033 + 1152W W 1159 1.896 6.081 3.329 0.2483 0.1221 0.1120 + 1153W W 1160 3.057 0.673 2.995 -0.0714 -0.1879 0.0657 + 1154W W 1161 5.160 6.615 6.478 -0.0578 0.0582 -0.1075 + 1155W W 1162 1.979 0.798 3.111 0.0439 0.0144 0.0004 + 1156W W 1163 0.129 3.309 4.826 -0.0894 0.1091 0.2767 + 1157W W 1164 6.432 1.135 3.159 0.0146 0.1194 -0.2163 + 1158W W 1165 2.475 2.502 2.281 0.1905 -0.1388 0.3370 + 1159W W 1166 1.859 6.842 0.923 0.0991 -0.1726 -0.1603 + 1160W W 1167 2.018 3.793 5.200 0.3399 0.1723 0.0588 + 1161W W 1168 1.926 4.594 0.507 -0.0492 0.0176 0.0080 + 1162W W 1169 1.316 3.771 2.331 -0.1171 -0.4078 0.0106 + 1163W W 1170 2.003 4.586 3.402 -0.1000 -0.2271 -0.0074 + 1164W W 1171 3.045 4.759 3.145 -0.2225 -0.2893 -0.1959 + 1165W W 1172 3.347 6.417 0.245 -0.1443 -0.0461 -0.0286 + 1166W W 1173 3.276 6.756 1.590 -0.0280 -0.0885 0.0157 + 1167W W 1174 0.299 0.791 6.704 0.1742 -0.1867 -0.3395 + 1168W W 1175 6.472 5.627 4.505 0.1917 -0.3093 0.2311 + 1169W W 1176 6.376 5.644 1.341 -0.2105 0.1539 0.0417 + 1170W W 1177 1.105 4.572 6.660 -0.1957 0.1032 0.0537 + 1171W W 1178 0.385 2.845 1.579 -0.0877 0.0486 -0.1777 + 1172W W 1179 5.345 0.707 6.078 -0.2010 -0.1162 0.0455 + 1173W W 1180 5.469 0.488 2.891 -0.0315 -0.1655 0.1721 + 1174W W 1181 6.024 2.748 0.929 0.1048 0.1274 -0.0497 + 1175W W 1182 2.989 4.079 0.754 0.4324 0.2060 -0.1224 + 1176W W 1183 2.651 6.602 0.689 -0.2987 -0.2290 -0.0748 + 1177W W 1184 0.507 0.795 4.753 -0.2904 -0.0789 0.1004 + 1178W W 1185 3.281 0.676 1.712 -0.2182 0.1696 0.1300 + 1179W W 1186 1.253 3.936 6.101 -0.0393 0.0436 -0.2439 + 1180W W 1187 3.726 5.376 2.212 -0.4723 -0.0727 0.0245 + 1181W W 1188 2.256 1.892 4.911 -0.1086 -0.2166 0.0432 + 1182W W 1189 0.158 5.087 2.748 0.1007 -0.1115 0.1576 + 1183W W 1190 1.704 3.886 3.979 -0.0129 -0.1384 -0.0401 + 1184W W 1191 2.688 2.312 1.502 0.0393 0.1646 0.1922 + 1185W W 1192 3.368 1.570 5.687 -0.1182 0.1778 -0.0733 + 1186W W 1193 5.872 5.678 1.974 0.1016 -0.0073 -0.1160 + 1187W W 1194 5.312 0.102 2.062 0.1074 -0.0485 0.0870 + 1188W W 1195 2.347 1.844 5.781 -0.2388 0.2344 0.0046 + 1189W W 1196 5.543 2.586 6.224 -0.0614 -0.1074 -0.0654 + 1190W W 1197 4.555 2.718 6.459 -0.3445 -0.3447 0.1447 + 1191W W 1198 5.768 4.031 2.403 0.1363 0.0389 -0.0297 + 1192W W 1199 3.910 1.824 4.340 -0.0828 -0.3418 -0.0736 + 1193W W 1200 6.295 3.928 2.055 -0.1655 -0.2046 0.1840 + 1194W W 1201 4.229 6.400 5.527 -0.0839 0.1153 0.1699 + 1195W W 1202 1.715 1.113 0.563 -0.0617 0.0806 -0.0005 + 1196W W 1203 3.521 4.804 3.436 -0.0927 -0.1203 0.0909 + 1197W W 1204 4.082 5.728 0.566 0.0463 0.1288 0.1319 + 1198W W 1205 5.890 0.741 2.354 -0.0904 0.0941 0.1187 + 1199W W 1206 1.510 5.659 4.828 0.0157 -0.1998 -0.0075 + 1200W W 1207 2.378 0.415 2.915 -0.2256 -0.1523 0.0815 + 1201W W 1208 6.421 5.654 5.352 -0.1598 0.0107 0.0297 + 1202W W 1209 1.582 0.616 0.411 0.0333 -0.1637 -0.0527 + 1203W W 1210 6.627 2.315 4.839 0.1927 -0.0287 0.1621 + 1204W W 1211 4.712 5.606 1.948 0.0635 0.0559 0.1827 + 1205W W 1212 5.306 5.412 5.017 -0.0495 -0.1597 0.2722 + 1206W W 1213 2.836 0.463 4.258 -0.3713 -0.0390 -0.0556 + 1207W W 1214 5.049 1.923 0.888 0.1481 0.0241 0.0423 + 1208W W 1215 5.847 2.263 1.430 0.2115 0.0602 -0.0519 + 1209W W 1216 1.630 1.472 0.131 -0.1778 -0.1103 -0.2844 + 1210W W 1217 4.244 6.526 1.834 0.1910 -0.2203 -0.0911 + 1211W W 1218 5.031 3.952 6.707 -0.1543 0.0780 0.3437 + 1212W W 1219 1.724 4.688 1.649 0.0619 -0.0299 0.2213 + 1213W W 1220 0.292 1.559 5.514 -0.0226 -0.0168 0.1513 + 1214W W 1221 5.303 5.112 4.277 -0.1969 -0.0401 -0.1059 + 1215W W 1222 1.154 5.573 5.648 0.0544 -0.1909 0.0125 + 1216W W 1223 1.263 1.564 1.896 0.2138 -0.4106 -0.1376 + 1217W W 1224 4.008 1.347 4.553 -0.2525 0.3247 0.1790 + 1218W W 1225 0.201 6.265 1.182 -0.0887 0.0690 0.0042 + 1219W W 1226 3.796 3.584 4.771 0.1033 0.1482 -0.0747 + 1220W W 1227 5.978 5.962 5.419 0.2696 0.1613 0.0247 + 1221W W 1228 5.827 0.844 1.054 -0.2236 -0.0155 0.0289 + 1222W W 1229 5.384 5.139 6.729 0.3376 0.0439 -0.0222 + 1223W W 1230 3.705 6.175 1.220 -0.3180 -0.0470 -0.1938 + 1224W W 1231 1.664 1.921 2.325 -0.0652 0.2440 -0.1842 + 1225W W 1232 0.062 2.835 3.491 -0.4772 0.0179 0.0458 + 1226W W 1233 1.544 3.041 2.903 -0.0209 -0.0699 -0.2021 + 1227W W 1234 2.253 3.507 5.641 0.1945 -0.1278 -0.0323 + 1228W W 1235 5.567 3.555 6.198 -0.0717 0.1280 -0.0115 + 1229W W 1236 3.363 1.187 5.331 -0.2634 -0.3854 -0.1187 + 1230W W 1237 4.328 4.508 0.747 -0.0263 -0.1170 0.0910 + 1231W W 1238 0.387 1.005 3.388 0.0131 -0.1569 -0.0220 + 1232W W 1239 3.119 0.546 5.887 -0.2752 0.1789 -0.1781 + 1233W W 1240 6.672 3.269 5.237 -0.2523 0.1098 0.0540 + 1234W W 1241 3.865 1.486 0.292 -0.1697 0.1173 -0.3996 + 1235W W 1242 2.939 5.379 2.079 0.0084 0.0597 0.3436 + 1236W W 1243 2.182 1.099 0.673 0.0415 0.2372 0.0186 + 1237W W 1244 0.271 5.745 0.989 0.3098 -0.2531 0.0470 + 1238W W 1245 0.214 0.697 5.577 -0.0713 0.2398 -0.0323 + 1239W W 1246 5.335 3.229 4.005 0.0124 0.2831 -0.1543 + 1240W W 1247 6.298 5.200 0.139 -0.2610 0.0511 0.1416 + 1241W W 1248 0.905 0.590 5.227 -0.3094 0.1829 -0.1916 + 1242W W 1249 6.004 4.378 1.859 0.0449 0.2429 -0.0674 + 1243W W 1250 6.219 6.102 3.784 -0.0581 -0.0126 0.2828 + 1244W W 1251 2.861 0.946 6.068 0.2082 0.0035 -0.2500 + 1245W W 1252 6.312 2.800 1.847 0.0003 -0.0629 -0.2834 + 1246W W 1253 5.651 2.185 3.316 0.2508 -0.1877 0.2492 + 1247W W 1254 0.341 3.745 2.874 0.1531 -0.0105 0.0592 + 1248W W 1255 3.232 4.276 4.581 -0.0987 -0.3002 -0.0002 + 1249W W 1256 1.248 5.182 1.040 0.0022 0.2037 -0.2042 + 1250W W 1257 4.431 1.901 2.056 -0.0902 0.0928 -0.1890 + 1251W W 1258 5.481 2.708 3.972 -0.1354 0.0654 0.1723 + 1252W W 1259 3.498 1.758 6.813 -0.1089 -0.0594 -0.1397 + 1253W W 1260 6.774 5.063 0.143 -0.3279 -0.2711 -0.0151 + 1254W W 1261 0.157 2.842 5.300 -0.1174 -0.3330 0.2659 + 1255W W 1262 6.575 0.911 5.583 -0.0838 -0.1925 -0.1695 + 1256W W 1263 2.559 1.489 6.104 0.1354 -0.3625 0.0822 + 1257W W 1264 5.819 4.177 5.430 0.2759 0.1585 0.1066 + 1258W W 1265 0.101 2.128 5.242 0.1117 -0.1174 0.3383 + 1259W W 1266 3.637 0.754 3.873 0.0352 -0.0426 -0.0544 + 1260W W 1267 2.708 1.741 2.904 0.1514 0.0251 0.1318 + 1261W W 1268 2.694 5.906 4.037 0.4713 -0.3169 -0.0648 + 1262W W 1269 4.487 1.245 2.002 -0.0740 0.1536 -0.0723 + 1263W W 1270 0.783 5.054 2.428 -0.0954 -0.2825 0.0136 + 1264W W 1271 0.564 0.360 0.088 0.4514 -0.4503 -0.0814 + 1265W W 1272 0.022 3.262 0.551 -0.0299 0.1707 -0.3125 + 1266W W 1273 3.069 0.025 3.499 -0.2072 -0.1668 -0.0167 + 1267W W 1274 2.384 6.203 1.288 -0.0442 -0.1799 0.1838 + 1268W W 1275 6.609 1.216 2.647 -0.2755 -0.3638 -0.1030 + 1269W W 1276 2.977 1.990 3.317 -0.0198 -0.0705 -0.1467 + 1270W W 1277 5.285 2.349 3.003 -0.3684 0.2701 0.1622 + 1271W W 1278 0.775 1.418 0.516 0.1711 -0.3984 -0.1677 + 1272W W 1279 2.474 2.811 3.604 -0.0706 -0.1423 -0.0742 + 1273W W 1280 2.654 4.439 5.732 0.0315 -0.2962 0.1607 + 1274W W 1281 3.485 1.263 1.732 -0.2671 0.0637 -0.2945 + 1275W W 1282 3.021 6.021 4.709 -0.0006 -0.2588 0.0187 + 1276W W 1283 1.372 2.889 6.182 -0.1127 -0.0966 -0.1156 + 1277W W 1284 2.016 3.390 2.638 0.1765 0.0216 -0.2385 + 1278W W 1285 0.263 5.459 3.169 -0.4177 -0.0305 -0.0148 + 1279W W 1286 2.620 6.185 6.255 -0.1320 -0.1014 0.3144 + 1280W W 1287 4.655 0.349 5.266 -0.0982 -0.0159 -0.0762 + 1281W W 1288 1.242 0.450 2.934 0.0302 0.2447 -0.1128 + 1282W W 1289 6.630 4.032 0.810 -0.0764 0.1142 -0.1486 + 1283W W 1290 5.012 5.914 1.172 -0.1146 0.0823 0.2574 + 1284W W 1291 5.045 6.858 3.605 0.1935 0.0646 -0.0044 + 1285W W 1292 3.623 2.476 1.082 -0.0448 -0.0430 -0.2962 + 1286W W 1293 6.289 6.532 3.520 0.1898 0.0280 -0.1601 + 1287W W 1294 2.323 2.271 4.481 0.0768 0.0153 -0.2557 + 1288W W 1295 1.449 2.225 4.050 -0.4771 -0.0274 0.2094 + 1289W W 1296 0.896 6.421 0.525 -0.0274 -0.1956 -0.0283 + 1290W W 1297 4.897 3.914 0.413 0.1498 -0.0271 0.1461 + 1291W W 1298 1.386 6.731 4.118 0.1510 0.1487 0.1371 + 1292W W 1299 0.223 4.670 1.932 -0.0362 0.3959 0.2206 + 1293W W 1300 2.001 1.743 6.798 -0.0050 -0.1100 0.3204 + 1294W W 1301 0.378 5.343 6.363 0.0112 -0.1250 0.1110 + 1295W W 1302 1.348 0.512 4.911 0.1708 -0.2287 -0.1469 + 1296W W 1303 2.270 1.947 4.084 -0.1103 -0.0701 -0.2989 + 1297W W 1304 0.783 0.819 1.985 -0.2837 0.0401 0.2829 + 1298W W 1305 3.747 6.520 1.580 0.0739 0.3112 0.2306 + 1299W W 1306 6.157 3.082 1.383 -0.0675 0.0330 0.1908 + 1300W W 1307 0.740 1.324 0.008 -0.0131 -0.1326 0.1492 + 1301W W 1308 2.980 5.867 0.000 -0.1749 -0.2030 -0.0934 + 1302W W 1309 0.947 6.635 2.112 -0.2031 -0.1945 0.0742 + 1303W W 1310 6.493 2.208 3.262 0.1264 0.0454 0.1497 + 1304W W 1311 5.978 1.252 1.412 -0.0261 -0.0400 -0.2425 + 1305W W 1312 2.592 6.194 1.833 0.1272 0.0875 0.1789 + 1306W W 1313 4.995 4.946 6.367 0.0200 0.1114 -0.1573 + 1307W W 1314 3.663 5.872 2.367 0.2106 0.0553 -0.0328 + 1308W W 1315 3.927 0.628 3.332 0.0985 -0.3107 0.0081 + 1309W W 1316 3.454 1.694 2.176 0.2024 0.0335 0.1585 + 1310W W 1317 1.077 1.662 3.200 -0.1792 -0.1826 0.0669 + 1311W W 1318 5.782 2.660 3.571 -0.1495 0.1241 0.0761 + 1312W W 1319 5.226 4.667 4.084 0.0959 0.1878 0.3551 + 1313W W 1320 2.018 3.995 5.663 0.0540 -0.0020 -0.1254 + 1314W W 1321 6.638 0.462 5.835 -0.0936 -0.0722 0.0331 + 1315W W 1322 1.207 1.478 6.440 -0.0490 0.1823 0.0477 + 1316W W 1323 2.237 4.949 1.680 -0.0379 -0.1493 0.0705 + 1317W W 1324 4.959 2.988 6.749 0.2509 -0.0459 -0.1698 + 1318W W 1325 4.886 5.033 4.007 -0.3750 0.1699 0.0248 + 1319W W 1326 6.647 5.024 4.508 0.2805 -0.1302 -0.1459 + 1320W W 1327 4.523 0.233 5.766 0.2505 -0.0887 -0.1238 + 1321W W 1328 5.198 1.523 3.365 0.0569 -0.1311 -0.2649 + 1322W W 1329 4.983 6.817 4.340 -0.1568 -0.0503 -0.2859 + 1323W W 1330 0.985 0.972 0.621 0.0356 0.0122 -0.1120 + 1324W W 1331 1.408 0.244 0.885 -0.0611 -0.0752 -0.0297 + 1325W W 1332 1.082 3.703 0.604 -0.1992 0.0785 -0.1322 + 1326W W 1333 4.640 2.615 1.093 -0.1340 -0.0345 0.2649 + 1327W W 1334 3.564 0.263 4.130 -0.0930 0.1143 -0.2103 + 1328W W 1335 6.757 3.716 0.038 0.0382 0.0217 -0.0159 + 1329W W 1336 5.523 1.717 4.709 0.2298 -0.3570 -0.0271 + 1330W W 1337 1.888 5.141 0.410 0.0724 0.1375 0.1018 + 1331W W 1338 1.149 2.508 4.350 0.0547 -0.0421 -0.1317 + 1332W W 1339 3.178 4.573 2.635 -0.1193 -0.0135 0.1476 + 1333W W 1340 1.488 1.313 6.009 -0.1501 0.1576 -0.0289 + 1334W W 1341 0.994 4.250 0.517 0.1882 0.1826 0.1413 + 1335W W 1342 6.171 2.371 5.254 -0.1742 -0.0951 0.2235 + 1336W W 1343 1.122 5.473 4.384 -0.3272 -0.0783 0.0325 + 1337W W 1344 5.122 1.854 1.609 -0.3311 0.2914 0.0246 + 1338W W 1345 6.234 6.494 5.256 0.1944 0.3919 -0.1802 + 1339W W 1346 3.123 0.920 0.669 -0.2135 0.4624 0.3203 + 1340W W 1347 2.037 6.352 1.934 0.0265 -0.3021 0.1977 + 1341W W 1348 5.845 6.238 1.505 0.0278 -0.1502 -0.2734 + 1342W W 1349 5.262 2.679 5.195 0.0003 -0.2986 -0.1339 + 1343W W 1350 1.467 4.793 4.426 0.0147 0.2603 0.2002 + 1344W W 1351 6.849 1.992 0.020 0.0028 -0.1566 -0.0157 + 1345W W 1352 2.765 4.598 4.301 0.0664 0.0316 0.0382 + 1346W W 1353 3.387 4.374 3.676 -0.1680 0.0862 -0.1091 + 1347W W 1354 5.347 4.902 2.511 0.0954 -0.0242 -0.0864 + 1348W W 1355 0.871 0.040 6.048 -0.0238 -0.0611 0.0499 + 1349W W 1356 6.602 5.794 3.983 0.1124 0.0223 0.0612 + 1350W W 1357 5.495 1.410 1.678 0.3076 -0.1449 -0.1633 + 1351W W 1358 6.252 0.614 4.996 0.1236 0.1290 -0.0670 + 1352W W 1359 1.214 2.485 1.400 0.0494 0.0163 0.0397 + 1353W W 1360 5.670 0.072 4.264 0.0002 0.1762 -0.2738 + 1354W W 1361 6.496 5.601 0.452 -0.0806 0.1697 -0.1492 + 1355W W 1362 1.326 5.744 3.900 -0.1845 0.2647 -0.0700 + 1356W W 1363 5.311 6.452 4.379 -0.1129 0.3418 0.3263 + 1357W W 1364 5.670 0.832 6.477 0.0141 0.3034 -0.3315 + 1358W W 1365 1.649 2.221 5.407 0.1565 0.3284 -0.0227 + 1359W W 1366 3.132 3.479 3.490 0.1102 -0.2781 -0.0139 + 1360W W 1367 3.391 4.376 1.758 0.2557 -0.0443 0.2176 + 1361W W 1368 0.666 4.821 5.205 0.2246 0.0473 -0.4295 + 1362W W 1369 5.592 6.496 0.538 0.1297 0.3054 0.1885 + 1363W W 1370 5.754 5.242 4.864 0.0801 -0.0627 0.2155 + 1364W W 1371 3.273 0.330 6.562 0.0644 -0.0260 0.6524 + 1365W W 1372 4.159 4.112 3.464 -0.0745 0.2652 0.0989 + 1366W W 1373 1.333 0.177 6.723 -0.0600 0.0714 -0.2110 + 1367W W 1374 4.772 4.209 5.360 0.0851 0.3460 0.0548 + 1368W W 1375 1.887 3.459 4.224 -0.1323 -0.0352 -0.0850 + 1369W W 1376 1.920 6.479 1.282 -0.1340 -0.0551 0.1761 + 1370W W 1377 0.790 4.316 3.078 0.1647 -0.0586 0.2221 + 1371W W 1378 1.136 6.752 4.581 0.2857 0.0215 0.0629 + 1372W W 1379 0.481 2.473 5.261 -0.2836 0.0738 -0.1335 + 1373W W 1380 5.908 0.444 6.643 0.0944 0.0674 0.2131 + 1374W W 1381 4.635 0.160 3.190 0.0125 0.0150 -0.1346 + 1375W W 1382 4.606 2.796 4.664 0.0491 -0.2134 -0.1931 + 1376W W 1383 2.269 3.610 4.675 0.1772 0.3371 0.1552 + 1377W W 1384 5.393 3.893 5.742 0.1287 -0.1838 -0.1614 + 1378W W 1385 4.203 6.206 5.052 0.0394 0.2427 0.2297 + 1379W W 1386 3.541 5.388 5.124 0.0479 0.1790 0.0783 + 1380W W 1387 6.157 3.979 3.545 -0.2074 0.2335 -0.1187 + 1381W W 1388 4.706 4.239 0.039 -0.1767 0.0554 0.0650 + 1382W W 1389 0.509 4.423 6.489 -0.0556 0.3555 -0.2507 + 1383W W 1390 1.753 1.443 1.548 0.0168 -0.4574 -0.2515 + 1384W W 1391 3.800 4.401 0.860 0.1178 0.2649 0.3447 + 1385W W 1392 1.371 0.080 5.849 0.2245 0.3475 -0.3359 + 1386W W 1393 2.284 4.315 5.384 0.2543 -0.2586 -0.2697 + 1387W W 1394 2.663 4.408 6.844 0.2583 0.4604 0.1452 + 1388W W 1395 6.727 6.621 0.632 0.1457 0.1504 0.1622 + 1389W W 1396 6.762 5.648 4.903 0.2254 -0.1550 0.0739 + 1390W W 1397 6.470 6.848 1.783 0.0397 0.0571 0.1835 + 1391W W 1398 3.248 4.332 3.115 -0.0804 -0.0365 0.2829 + 1392W W 1399 0.317 4.183 2.173 0.1660 0.1548 -0.2103 + 1393W W 1400 0.166 3.346 1.980 0.1411 0.3701 0.2340 + 1394W W 1401 2.951 2.184 2.856 -0.0228 -0.0584 0.3087 + 1395W W 1402 6.041 6.428 5.736 0.2186 0.2521 -0.0602 + 1396W W 1403 4.745 4.992 3.140 -0.0406 0.0529 0.3625 + 1397W W 1404 5.725 0.747 1.546 -0.0110 -0.2352 -0.0403 + 1398W W 1405 4.589 3.140 0.426 0.4751 -0.1547 -0.1673 + 1399W W 1406 4.135 2.600 4.883 -0.2783 0.4671 -0.0137 + 1400W W 1407 5.341 1.741 5.945 -0.1749 -0.0158 -0.0803 + 1401W W 1408 3.307 6.414 5.567 0.1417 -0.1569 -0.2076 + 1402W W 1409 0.796 3.360 5.274 0.2215 -0.0242 0.1350 + 1403W W 1410 1.971 3.200 3.451 -0.1401 0.3317 0.0136 + 1404W W 1411 0.183 6.011 5.225 0.0508 -0.0889 -0.1198 + 1405W W 1412 3.107 1.796 2.580 -0.0708 0.0098 0.0524 + 1406W W 1413 5.248 1.468 4.339 0.0500 -0.1055 0.5507 + 1407W W 1414 3.036 6.648 2.683 0.1122 0.0083 0.2850 + 1408W W 1415 3.164 5.216 3.281 0.0118 0.2921 -0.0592 + 1409W W 1416 0.143 2.344 6.528 0.1014 0.0641 -0.1545 + 1410W W 1417 3.229 0.414 2.202 -0.0486 0.0420 -0.0855 + 1411W W 1418 3.551 1.141 4.109 0.1881 -0.2513 -0.1576 + 1412W W 1419 4.712 3.124 2.219 0.0715 -0.2065 -0.1732 + 1413W W 1420 4.436 0.542 4.415 0.0023 0.1531 -0.0439 + 1414W W 1421 6.137 0.513 0.822 -0.0404 0.0742 -0.3447 + 1415W W 1422 5.729 3.358 0.279 -0.0637 0.2021 -0.1206 + 1416W W 1423 3.840 2.943 2.620 -0.2613 -0.1137 0.0197 + 1417W W 1424 3.193 1.950 4.864 -0.1361 -0.1979 -0.2673 + 1418W W 1425 5.889 6.795 2.003 0.3339 0.2603 -0.3146 + 1419W W 1426 2.258 2.079 3.069 0.1381 0.1801 0.1506 + 1420W W 1427 6.514 1.477 2.111 -0.0308 0.1271 -0.2417 + 1421W W 1428 5.678 3.032 6.492 -0.3114 0.1280 -0.1422 + 1422W W 1429 2.403 2.734 4.743 -0.1623 -0.3432 -0.0361 + 1423W W 1430 5.819 0.983 5.983 -0.1596 0.0549 -0.0118 + 1424W W 1431 6.143 0.022 3.103 -0.0282 -0.1628 -0.2346 + 1425W W 1432 5.627 4.035 4.963 0.1102 0.2020 -0.0862 + 1426W W 1433 4.051 2.945 0.354 0.1655 -0.1131 -0.0234 + 1427W W 1434 1.176 6.710 0.782 -0.1201 -0.0077 0.0750 + 1428W W 1435 6.534 3.063 2.604 -0.1085 -0.0023 -0.2536 + 1429W W 1436 1.822 4.521 5.683 -0.1662 0.2828 0.3194 + 1430W W 1437 3.849 3.094 3.476 0.3520 0.0177 0.1569 + 1431W W 1438 2.180 2.431 6.275 0.0805 0.0428 -0.0396 + 1432W W 1439 1.072 0.769 3.924 -0.1581 -0.0645 -0.0119 + 1433W W 1440 6.432 4.620 1.884 -0.1193 0.1481 -0.1979 + 1434W W 1441 0.762 4.440 3.936 -0.2208 0.1105 0.0654 + 1435W W 1442 1.794 1.750 5.159 -0.1275 -0.2618 0.1995 + 1436W W 1443 3.132 5.266 1.498 0.2367 -0.0036 0.0412 + 1437W W 1444 1.323 6.355 3.318 0.1001 0.1971 -0.0678 + 1438W W 1445 5.065 4.555 2.329 -0.0395 0.2402 -0.1354 + 1439W W 1446 3.869 1.763 4.811 0.0495 -0.0941 -0.0682 + 1440W W 1447 3.503 2.078 5.479 -0.1068 -0.0672 -0.0716 + 1441W W 1448 4.311 0.416 4.927 0.1502 -0.2988 -0.2775 + 1442W W 1449 0.602 2.830 4.136 -0.3962 0.1056 -0.1487 + 1443W W 1450 3.174 3.254 4.893 0.0923 -0.2972 0.3917 + 1444W W 1451 4.387 5.756 5.082 0.1567 -0.1515 -0.0966 + 1445W W 1452 0.350 5.350 0.073 -0.1440 -0.1023 -0.0255 + 1446W W 1453 1.868 0.830 0.954 0.1210 0.1427 -0.1486 + 1447W W 1454 2.109 0.896 6.647 -0.3592 0.3161 0.0658 + 1448W W 1455 1.265 1.614 1.375 0.0204 0.2165 -0.2118 + 1449W W 1456 0.087 6.498 3.571 0.0869 -0.2031 -0.0617 + 1450W W 1457 6.693 4.312 2.194 -0.1132 -0.0105 0.3008 + 1451W W 1458 3.264 4.954 5.937 0.2910 -0.1709 0.2526 + 1452W W 1459 0.081 6.715 4.518 0.0506 -0.0970 -0.0735 + 1453W W 1460 4.863 5.145 5.101 -0.0825 0.0036 0.0050 + 1454W W 1461 0.444 4.695 2.945 0.0401 0.1860 -0.1207 + 1455W W 1462 1.875 4.538 2.857 -0.3284 0.0553 -0.0739 + 1456W W 1463 1.559 3.231 3.872 -0.1248 0.0736 -0.3158 + 1457W W 1464 2.984 5.527 2.947 0.3867 -0.0099 -0.2734 + 1458W W 1465 2.915 6.675 5.536 0.1465 -0.0811 -0.1851 + 1459W W 1466 4.493 1.844 6.480 0.5343 -0.1184 -0.2889 + 1460W W 1467 5.635 4.694 6.552 0.0071 0.0272 -0.0174 + 1461W W 1468 1.769 1.285 3.083 -0.1907 -0.2742 0.0059 + 1462W W 1469 2.070 1.183 5.958 -0.2981 -0.0432 -0.0249 + 1463W W 1470 1.451 4.428 4.079 -0.0554 0.1786 0.3408 + 1464W W 1471 2.855 2.386 0.208 0.1902 0.1874 0.0603 + 1465W W 1472 6.070 1.803 1.197 0.1434 0.0935 -0.0387 + 1466W W 1473 6.338 6.183 4.256 -0.0186 0.2713 -0.0663 + 1467W W 1474 0.557 2.542 5.868 -0.0844 -0.0717 -0.2663 + 1468W W 1475 2.631 6.115 0.821 -0.1244 0.1556 -0.1081 + 1469W W 1476 4.079 0.299 1.839 0.1320 0.1350 -0.0486 + 1470W W 1477 6.829 4.896 5.716 -0.1442 -0.0833 -0.2341 + 1471W W 1478 0.627 5.642 4.579 0.1697 0.2215 -0.3785 + 1472W W 1479 2.459 2.630 1.795 -0.2669 -0.0605 0.4494 + 1473W W 1480 0.606 2.606 1.952 0.0200 0.2618 -0.0944 + 1474W W 1481 4.844 0.977 6.228 0.1552 0.0959 0.0743 + 1475W W 1482 2.123 3.215 6.058 0.2408 0.0631 -0.0087 + 1476W W 1483 6.098 0.531 1.332 0.0219 0.0994 -0.1219 + 1477W W 1484 1.477 4.135 5.568 -0.1150 0.0489 -0.1136 + 1478W W 1485 4.839 2.807 5.525 0.1960 0.1920 -0.1171 + 1479W W 1486 2.243 6.273 5.957 0.1319 -0.1228 -0.0259 + 1480W W 1487 0.713 0.280 1.903 0.1161 0.2834 -0.2195 + 1481W W 1488 4.297 5.540 2.184 0.1196 0.0618 0.3197 + 1482W W 1489 6.664 1.431 5.700 0.0889 0.0460 -0.0348 + 1483W W 1490 2.713 0.276 3.748 0.0272 0.0127 0.2474 + 1484W W 1491 5.609 0.043 3.030 0.0763 0.2302 0.1042 + 1485W W 1492 5.970 4.764 2.852 0.0706 0.0570 -0.1677 + 1486W W 1493 6.417 0.463 6.664 0.0670 -0.0164 0.0575 + 1487W W 1494 2.123 3.294 2.183 -0.2321 0.1424 0.1403 + 1488W W 1495 6.388 5.481 2.389 -0.0559 0.1336 0.0158 + 1489W W 1496 2.993 3.224 3.070 -0.2531 -0.1797 -0.1538 + 1490W W 1497 4.867 4.689 6.788 0.0819 0.2089 -0.0415 + 1491W W 1498 3.986 6.074 2.750 -0.1260 -0.0383 0.1206 + 1492W W 1499 6.473 3.558 5.768 -0.0459 -0.1994 -0.1090 + 1493W W 1500 6.367 1.680 4.275 -0.1317 -0.1683 -0.2302 + 1494W W 1501 3.378 4.876 1.696 -0.1830 -0.3051 -0.3025 + 1495W W 1502 4.546 5.983 1.437 -0.1211 -0.0242 0.0972 + 1496W W 1503 0.910 5.406 3.924 -0.0404 -0.0559 -0.0540 + 1497W W 1504 3.972 0.430 2.872 0.3100 -0.1555 0.0819 + 1498W W 1505 3.321 0.132 5.723 -0.1214 -0.1791 0.1010 + 1499W W 1506 3.012 4.200 6.528 -0.0119 0.2011 -0.2800 + 1500W W 1507 2.656 0.287 4.677 0.1445 0.0968 0.2750 + 1501W W 1508 6.352 4.136 5.599 0.0774 0.0692 -0.0591 + 1502W W 1509 6.842 3.919 3.634 0.3983 -0.1014 -0.1384 + 1503W W 1510 1.909 4.672 1.161 0.1614 -0.0614 -0.0822 + 1504W W 1511 3.018 6.404 3.738 -0.0911 0.0273 0.2031 + 1505W W 1512 2.839 6.027 1.271 -0.0758 0.3081 -0.0100 + 1506W W 1513 0.887 4.774 5.661 0.0998 -0.0629 -0.0761 + 1507W W 1514 4.519 6.769 3.639 0.3447 -0.0812 -0.2121 + 1508W W 1515 2.408 5.886 3.155 0.0522 0.1909 0.2559 + 1509W W 1516 4.940 0.608 3.154 -0.0529 -0.0255 0.0387 + 1510W W 1517 6.368 0.556 3.160 0.2762 0.0619 -0.2236 + 1511W W 1518 0.692 6.437 1.587 0.0082 -0.0077 0.1039 + 1512W W 1519 4.196 6.432 1.146 -0.3421 -0.0424 0.5125 + 1513W W 1520 2.089 1.485 5.506 -0.2522 0.2466 0.0656 + 1514W W 1521 1.024 4.775 3.109 -0.1019 0.0052 0.0413 + 1515W W 1522 4.626 1.921 5.006 0.1071 0.3042 -0.3863 + 1516W W 1523 4.024 5.614 3.151 0.3170 -0.0687 -0.1532 + 1517W W 1524 6.810 4.036 2.721 0.4036 -0.4915 0.1896 + 1518W W 1525 2.275 5.999 5.220 0.5255 -0.1983 0.1360 + 1519W W 1526 0.562 3.135 2.657 -0.0675 0.4215 -0.0025 + 1520W W 1527 1.019 0.893 4.840 -0.2611 -0.0480 0.1638 + 1521W W 1528 0.233 4.039 1.216 0.0617 -0.2672 -0.5654 + 1522W W 1529 3.991 3.732 0.601 0.1032 0.0587 -0.0991 + 1523W W 1530 1.879 2.449 3.886 -0.2246 0.1478 0.2950 + 1524W W 1531 5.335 6.806 1.191 -0.0865 0.0514 0.2664 + 1525W W 1532 1.384 0.773 0.882 0.0236 0.0769 -0.3568 + 1526W W 1533 2.051 5.582 3.415 -0.0143 -0.0119 0.1593 + 1527W W 1534 3.185 3.160 0.596 -0.1211 -0.0420 -0.2148 + 1528W W 1535 4.410 3.814 5.604 0.2195 0.2246 0.1785 + 1529W W 1536 5.581 6.343 6.312 -0.1568 0.1511 0.2065 + 1530W W 1537 0.346 0.461 5.091 0.0620 -0.0616 0.1367 + 1531W W 1538 5.766 5.770 0.325 0.1131 -0.2034 0.0313 + 1532W W 1539 3.060 6.229 6.495 -0.1434 -0.0171 0.0148 + 1533W W 1540 5.384 6.110 0.171 0.0780 -0.1143 0.0797 + 1534W W 1541 0.606 6.575 1.102 0.1690 -0.1102 -0.1157 + 1535W W 1542 5.448 3.477 5.038 -0.2117 -0.0736 -0.0725 + 1536W W 1543 3.131 1.759 6.481 0.0766 0.2788 -0.4383 + 1537W W 1544 5.938 0.979 3.125 0.1294 0.0823 -0.3086 + 1538W W 1545 3.671 6.244 4.930 0.2059 -0.0707 -0.0954 + 1539W W 1546 5.670 5.559 0.832 -0.2855 0.4558 -0.2001 + 1540W W 1547 4.288 5.595 1.680 -0.1165 -0.0010 0.0567 + 1541W W 1548 2.214 2.868 6.670 0.2893 0.1419 -0.1890 + 1542W W 1549 0.095 0.695 6.187 0.2179 -0.0061 0.2355 + 1543W W 1550 6.072 4.413 3.244 -0.2976 0.0430 0.0013 + 1544W W 1551 1.443 5.417 3.089 0.3971 0.1239 -0.0277 + 1545W W 1552 4.671 6.162 5.422 0.1403 -0.3502 -0.1645 + 1546W W 1553 6.356 4.242 6.795 0.1201 -0.1398 0.0228 + 1547W W 1554 3.190 0.088 3.040 -0.1944 -0.1736 -0.2504 + 1548W W 1555 5.944 2.004 4.961 -0.0603 0.1364 0.2620 + 1549W W 1556 6.819 1.612 5.166 0.0082 -0.0639 0.0686 + 1550W W 1557 2.471 3.553 1.848 0.1895 0.0592 -0.0009 + 1551W W 1558 6.411 4.184 1.613 -0.2579 -0.2381 -0.1154 + 1552W W 1559 5.149 2.816 0.984 0.2004 0.2273 -0.1009 + 1553W W 1560 2.205 0.621 4.112 -0.1335 0.0009 0.0634 + 1554W W 1561 2.975 3.630 3.973 -0.2574 0.1298 0.0529 + 1555W W 1562 0.796 2.223 0.872 -0.1663 0.0089 -0.1019 + 1556W W 1563 1.347 4.517 5.872 0.1181 -0.1484 -0.0465 + 1557W W 1564 4.789 3.308 4.023 -0.1137 0.2100 0.1598 + 1558W W 1565 2.862 4.866 6.780 0.4278 0.0366 -0.0154 + 1559W W 1566 3.866 3.825 1.531 0.3333 -0.1870 -0.4022 + 1560W W 1567 2.689 3.239 3.894 -0.1733 0.0496 -0.2591 + 1561W W 1568 2.818 5.529 1.287 0.1587 0.0045 -0.1077 + 1562W W 1569 0.225 3.749 4.024 0.1135 -0.6128 -0.2514 + 1563W W 1570 2.069 0.597 6.207 0.0251 -0.0212 -0.0779 + 1564W W 1571 3.943 1.855 1.229 -0.1561 0.0507 0.1102 + 1565W W 1572 6.033 4.567 0.968 0.1846 -0.2496 -0.0455 + 1566W W 1573 3.946 3.294 0.894 -0.1210 -0.1254 0.2076 + 1567W W 1574 2.958 1.252 6.487 0.0133 -0.0763 -0.0058 + 1568W W 1575 4.884 1.358 2.314 0.0219 0.0244 -0.0854 + 1569W W 1576 1.381 3.183 1.106 -0.2478 0.0530 -0.0861 + 1570W W 1577 0.710 3.182 6.706 -0.3799 -0.1360 0.1134 + 1571W W 1578 4.497 1.206 3.746 0.0958 0.1215 0.1559 + 1572W W 1579 6.037 4.268 4.859 -0.0633 -0.0354 -0.1227 + 1573W W 1580 2.514 5.810 5.973 -0.2097 -0.3515 0.0734 + 1574W W 1581 0.634 5.688 5.561 0.0770 -0.0772 0.1017 + 1575W W 1582 4.112 0.153 3.304 -0.0385 0.1252 0.2522 + 1576W W 1583 0.790 5.832 4.187 -0.0366 -0.1028 0.1278 + 1577W W 1584 6.396 5.492 3.560 0.1608 0.2922 -0.1034 + 1578W W 1585 0.140 4.969 3.251 -0.0399 -0.2565 -0.1598 + 1579W W 1586 4.988 5.329 4.646 0.1914 -0.0502 -0.0602 + 1580W W 1587 3.478 5.912 2.922 -0.2010 -0.1212 -0.2121 + 1581W W 1588 3.735 3.359 2.367 -0.1979 -0.0277 0.2925 + 1582W W 1589 2.836 5.035 1.114 0.1054 0.3892 -0.0519 + 1583W W 1590 1.184 5.083 6.687 -0.1715 -0.0366 0.0163 + 1584W W 1591 5.996 0.095 1.498 0.4166 0.1904 -0.0360 + 1585W W 1592 5.416 5.316 0.389 0.1173 0.1151 -0.0184 + 1586W W 1593 0.090 4.728 0.558 0.2190 0.1407 -0.1736 + 1587W W 1594 2.834 1.218 5.169 -0.1645 0.2135 0.0199 + 1588W W 1595 1.784 0.406 1.185 0.3020 0.4231 -0.0367 + 1589W W 1596 2.319 4.413 2.570 0.0914 0.0964 -0.0075 + 1590W W 1597 0.870 6.670 4.003 -0.1271 0.2653 0.2720 + 1591W W 1598 0.623 3.180 2.008 0.0386 -0.0567 0.1933 + 1592W W 1599 6.410 1.828 5.944 0.0291 -0.0524 -0.3165 + 1593W W 1600 4.090 1.694 2.904 0.1154 0.0446 0.3272 + 1594W W 1601 1.470 1.721 3.958 -0.2464 0.3071 -0.1118 + 1595W W 1602 0.630 0.701 3.704 -0.3742 0.0829 0.2535 + 1596W W 1603 2.774 3.642 4.737 0.0010 -0.1602 -0.0761 + 1597W W 1604 2.545 3.586 4.223 -0.0996 0.2121 -0.2888 + 1598W W 1605 6.080 2.893 5.511 -0.1603 -0.0480 0.0580 + 1599W W 1606 6.201 6.743 0.246 0.0339 0.2703 -0.0807 + 1600W W 1607 6.667 3.127 4.405 0.5827 -0.0114 -0.1744 + 1601W W 1608 0.859 0.689 3.156 -0.2077 -0.0380 0.2216 + 1602W W 1609 3.073 6.417 6.021 0.1063 -0.3281 -0.0871 + 1603W W 1610 5.038 4.059 4.927 -0.1852 -0.1971 0.1776 + 1604W W 1611 5.889 2.589 0.428 0.2604 -0.2542 -0.1493 + 1605W W 1612 4.632 5.289 6.452 -0.0111 -0.0182 -0.2713 + 1606W W 1613 4.293 3.996 6.046 -0.0644 -0.1832 0.2292 + 1607W W 1614 4.026 0.824 4.275 0.2189 0.0839 -0.1619 + 1608W W 1615 4.323 0.081 4.284 -0.1813 0.2566 -0.1373 + 1609W W 1616 0.912 6.659 3.121 -0.2520 0.0762 -0.0807 + 1610W W 1617 0.299 2.958 5.846 -0.0473 0.2716 0.0041 + 1611W W 1618 1.686 3.383 1.390 -0.1151 -0.1676 -0.1659 + 1612W W 1619 3.899 0.550 0.080 -0.2635 0.2258 0.2643 + 1613W W 1620 5.130 6.650 0.217 0.1127 0.1617 0.1391 + 1614W W 1621 4.757 6.398 1.997 0.1809 0.0345 -0.3850 + 1615W W 1622 4.214 0.164 6.728 -0.2650 -0.1880 0.5069 + 1616W W 1623 2.143 1.152 3.429 0.0915 -0.1664 0.0726 + 1617W W 1624 5.468 4.411 3.697 0.2878 -0.0569 -0.1064 + 1618W W 1625 6.847 4.499 6.776 -0.1282 0.1766 0.1891 + 1619W W 1626 6.042 2.885 2.794 0.2464 0.0215 -0.0183 + 1620W W 1627 4.101 0.007 1.452 0.3000 0.1532 0.2798 + 1621W W 1628 0.969 5.598 0.842 -0.0513 0.0015 0.0618 + 1622W W 1629 3.231 6.462 4.780 0.0127 -0.0598 -0.1187 + 1623W W 1630 5.572 3.877 6.574 -0.3254 -0.2250 0.0802 + 1624W W 1631 0.573 5.272 0.865 0.1800 -0.1900 0.2184 + 1625W W 1632 4.699 4.249 5.858 -0.2516 -0.0354 0.0221 + 1626W W 1633 4.035 3.454 1.831 -0.3398 -0.2510 -0.0427 + 1627W W 1634 4.006 2.052 3.348 0.3781 -0.0022 0.2240 + 1628W W 1635 3.482 4.096 5.661 0.0672 -0.0430 -0.3536 + 1629W W 1636 3.181 0.126 4.474 0.0468 -0.1391 0.1809 + 1630W W 1637 3.925 3.905 3.875 0.1207 0.2557 -0.0528 + 1631W W 1638 0.968 0.569 6.146 0.3724 -0.1448 0.0240 + 1632W W 1639 5.619 3.959 0.574 0.1708 0.0294 -0.0528 + 1633W W 1640 1.196 6.719 6.340 0.0712 0.1385 0.2017 + 1634W W 1641 3.446 6.006 6.800 -0.1138 0.1397 0.0396 + 1635W W 1642 5.322 5.493 5.945 0.0615 0.2419 -0.1582 + 1636W W 1643 4.557 0.964 2.559 0.2563 -0.2694 -0.0787 + 1637W W 1644 0.916 5.529 2.274 0.1902 0.0115 0.1627 + 1638W W 1645 2.641 1.225 3.627 -0.2391 0.0820 -0.0614 + 1639W W 1646 2.612 5.310 1.688 -0.0383 -0.0754 0.2234 + 1640W W 1647 2.201 3.071 5.112 0.0351 -0.2085 0.0674 + 1641W W 1648 1.119 2.998 4.258 -0.0193 0.0388 0.0458 + 1642W W 1649 1.978 6.558 5.116 -0.2212 0.0055 -0.0474 + 1643W W 1650 6.627 5.052 3.559 -0.2479 0.2715 -0.1361 + 1644W W 1651 3.994 3.089 4.965 -0.0401 -0.2678 0.0292 + 1645W W 1652 4.392 2.397 2.142 0.0899 0.4040 0.2064 + 1646W W 1653 4.785 3.024 2.693 0.2540 0.0424 -0.0256 + 1647W W 1654 4.168 5.038 2.289 0.2466 -0.3651 -0.0392 + 1648W W 1655 1.611 3.027 4.340 0.2456 0.2054 -0.4479 + 1649W W 1656 2.255 4.875 0.768 -0.0281 0.2145 -0.0569 + 1650W W 1657 0.085 3.020 1.166 -0.2408 -0.1376 0.0858 + 1651W W 1658 2.280 0.144 6.126 0.0638 0.0749 -0.2214 + 1652W W 1659 3.667 1.706 1.677 -0.1693 -0.1043 0.0083 + 1653W W 1660 6.071 4.942 5.803 -0.2667 -0.1875 0.0196 + 1654W W 1661 4.579 3.818 5.101 0.1719 0.0562 0.1875 + 1655W W 1662 4.180 1.018 1.256 -0.2182 0.1275 -0.1292 + 1656W W 1663 6.174 0.598 5.483 0.2701 -0.0861 -0.0643 + 1657W W 1664 4.321 2.643 5.988 0.0149 0.2126 0.0985 + 1658W W 1665 3.801 6.617 0.366 -0.3091 0.3044 -0.2344 + 1659W W 1666 4.057 3.475 5.327 0.0201 -0.0557 -0.1454 + 1660W W 1667 5.769 0.037 3.482 0.2951 0.2389 0.1142 + 1661W W 1668 3.117 6.796 1.011 0.0425 -0.1140 -0.1823 + 1662W W 1669 5.192 4.294 0.734 0.0398 0.2527 0.0409 + 1663W W 1670 0.073 2.911 2.814 -0.3683 0.0084 0.1849 + 1664W W 1671 3.436 2.695 5.623 0.0037 -0.2382 0.1151 + 1665W W 1672 6.694 2.522 3.877 0.1494 -0.4344 -0.0193 + 1666W W 1673 6.295 0.138 3.963 0.0470 0.0241 0.0711 + 1667W W 1674 2.339 3.709 0.290 0.0829 0.1365 0.0387 + 1668W W 1675 5.967 6.299 0.161 0.0548 -0.0606 0.1479 + 1669W W 1676 0.956 1.011 4.310 0.1144 0.1293 -0.2247 + 1670W W 1677 5.125 4.192 1.274 0.1644 -0.0254 -0.1505 + 1671W W 1678 0.705 2.208 2.280 0.1393 0.1269 0.2248 + 1672W W 1679 2.775 3.630 3.194 0.0432 -0.1946 0.0439 + 1673W W 1680 0.034 5.497 2.324 -0.1534 0.0184 -0.2884 + 1674W W 1681 3.023 0.100 6.079 0.0561 0.0339 -0.2588 + 1675W W 1682 4.341 5.738 6.126 -0.0951 -0.3328 -0.0434 + 1676W W 1683 3.920 6.681 4.156 0.2360 -0.0238 -0.0524 + 1677W W 1684 5.423 3.000 3.568 -0.2356 -0.2382 0.1762 + 1678W W 1685 5.631 4.842 0.198 -0.0078 0.0701 0.1019 + 1679W W 1686 2.857 6.314 0.283 -0.1091 0.2360 0.0719 + 1680W W 1687 4.747 2.316 5.747 0.2197 0.0625 -0.0212 + 1681W W 1688 6.497 0.172 4.903 0.3387 -0.1136 -0.2504 + 1682W W 1689 5.633 2.826 3.123 -0.0290 0.1545 -0.0382 + 1683W W 1690 5.976 2.993 0.041 -0.0246 0.1069 0.1002 + 1684W W 1691 4.276 0.503 2.516 -0.2535 0.2032 0.0391 + 1685W W 1692 4.663 6.797 6.655 0.1130 0.1246 0.1872 + 1686W W 1693 2.077 1.202 0.153 -0.1763 0.2202 -0.3012 + 1687W W 1694 2.047 3.931 1.092 0.3927 0.0200 0.2266 + 1688W W 1695 0.949 2.932 0.242 0.0315 0.1661 -0.1822 + 1689W W 1696 1.662 3.130 5.813 0.1251 -0.1304 -0.0233 + 1690W W 1697 2.737 2.586 4.376 0.0218 -0.1358 -0.2309 + 1691W W 1698 0.159 0.128 3.440 0.2564 -0.1606 -0.1816 + 1692W W 1699 1.977 3.726 6.086 0.2403 0.1217 -0.0573 + 1693W W 1700 6.651 3.028 5.685 0.1548 0.0755 0.2076 + 1694W W 1701 4.874 3.704 4.382 0.0045 0.0077 0.0731 + 1695W W 1702 0.923 4.282 6.277 -0.0058 -0.0219 -0.0675 + 1696W W 1703 2.759 2.582 1.062 -0.1002 0.3115 -0.0264 + 1697W W 1704 3.886 3.573 4.282 0.2288 0.0325 0.0435 + 1698W W 1705 3.887 4.793 1.484 0.0742 -0.0120 0.0201 + 1699W W 1706 4.019 6.671 4.922 0.2906 -0.0514 -0.0510 + 1700W W 1707 6.296 4.651 2.376 0.1894 -0.1036 -0.2613 + 1701W W 1708 3.743 0.875 4.709 -0.1704 0.1628 0.2070 + 1702W W 1709 2.801 6.627 4.526 -0.1893 -0.1163 -0.1382 + 1703W W 1710 2.554 4.921 2.092 0.2121 0.3800 0.0994 + 1704W W 1711 5.078 5.517 4.015 0.0858 -0.1585 0.0503 + 1705W W 1712 1.309 3.799 1.542 0.1632 0.0040 -0.0148 + 1706W W 1713 5.333 4.021 2.745 -0.0222 0.4172 -0.1568 + 1707W W 1714 1.956 3.280 0.310 0.0271 0.0652 0.0481 + 1708W W 1715 4.906 0.856 2.121 0.0686 0.1297 -0.3848 + 1709W W 1716 1.273 5.506 1.408 0.2025 0.0995 0.3289 + 1710W W 1717 1.123 0.000 0.269 0.1169 0.3631 0.0316 + 1711W W 1718 6.262 3.788 3.041 -0.0601 -0.2832 -0.0261 + 1712W W 1719 0.302 6.413 3.141 -0.0037 -0.4343 0.0210 + 1713W W 1720 5.201 1.539 5.079 -0.0464 0.0960 0.1484 + 1714W W 1721 3.958 6.179 6.005 -0.0008 -0.2179 0.0190 + 1715W W 1722 0.663 1.316 5.793 0.0021 0.1325 0.3528 + 1716W W 1723 0.343 6.521 3.998 -0.0839 0.1114 -0.0569 + 1717W W 1724 2.512 4.150 4.354 -0.3269 -0.2989 0.4159 + 1718W W 1725 3.407 6.403 2.018 0.2278 -0.1702 0.0252 + 1719W W 1726 3.154 1.043 1.427 -0.0391 -0.3803 0.4460 + 1720W W 1727 0.948 2.349 5.433 -0.1435 0.0101 -0.2631 + 1721W W 1728 5.205 4.638 1.493 -0.3659 -0.1464 0.3956 + 1722W W 1729 6.123 2.751 6.450 -0.2123 -0.1433 -0.0328 + 1723W W 1730 2.713 4.813 2.608 0.0334 -0.4475 0.2286 + 1724W W 1731 2.541 2.948 3.085 -0.1173 0.3277 -0.1133 + 1725W W 1732 4.025 1.549 2.059 -0.1158 -0.0866 0.0609 + 1726W W 1733 4.039 2.072 6.345 -0.1848 -0.0841 0.2392 + 1727W W 1734 1.171 2.033 2.244 -0.0320 -0.2611 0.4020 + 1728W W 1735 4.086 6.148 1.535 0.0384 -0.0439 -0.1323 + 1729W W 1736 0.175 6.372 5.983 -0.0011 0.0749 0.1244 + 1730W W 1737 4.144 1.462 0.931 -0.4927 -0.1288 0.0110 + 1731W W 1738 5.281 0.537 1.413 -0.0289 -0.2043 -0.0921 + 1732W W 1739 5.293 5.090 3.143 0.0306 0.0561 -0.0968 + 1733W W 1740 4.430 4.369 3.730 -0.2471 -0.2183 0.1623 + 1734W W 1741 3.588 5.594 0.444 -0.1547 0.0808 0.0207 + 1735W W 1742 6.045 4.701 6.789 0.0448 -0.0258 -0.0580 + 1736W W 1743 4.877 1.838 5.991 0.3105 0.1072 -0.2299 + 1737W W 1744 3.998 0.011 0.941 0.0747 0.2674 -0.0338 + 1738W W 1745 2.444 4.478 3.934 -0.2460 -0.1388 0.4042 + 1739W W 1746 5.315 2.362 2.422 -0.0973 -0.2134 -0.0544 + 1740W W 1747 5.795 6.369 5.160 -0.0646 -0.0504 0.0766 + 1741W W 1748 5.721 6.498 1.036 -0.1977 -0.0818 -0.1803 + 1742W W 1749 3.268 3.619 0.825 0.1832 0.0005 0.2455 + 1743W W 1750 2.840 3.855 1.543 0.3068 -0.3420 0.2683 + 1744W W 1751 4.950 5.242 2.747 -0.0144 -0.1767 0.1746 + 1745W W 1752 0.938 1.961 1.312 -0.1768 -0.2909 0.3674 + 1746W W 1753 1.020 4.268 3.501 -0.0959 0.2430 -0.2756 + 1747W W 1754 6.518 4.794 6.523 -0.1895 0.0135 -0.0525 + 1748W W 1755 6.086 0.390 0.262 0.0359 0.0642 -0.1074 + 1749W W 1756 3.430 6.556 4.286 -0.2367 -0.1750 -0.0032 + 1750W W 1757 0.042 4.533 6.274 0.0136 -0.1328 0.2174 + 1751W W 1758 5.662 1.592 3.656 0.1044 0.0535 0.0474 + 1752W W 1759 2.632 0.758 3.910 -0.0765 -0.0925 0.0835 + 1753W W 1760 3.307 5.859 5.107 0.0495 0.0406 -0.0518 + 1754W W 1761 2.909 6.343 2.243 0.0453 -0.0235 -0.1537 + 1755W W 1762 4.440 3.144 5.747 0.2787 -0.0540 -0.1405 + 1756W W 1763 0.035 2.162 2.847 0.2199 -0.0133 0.1619 + 1757W W 1764 3.444 3.888 6.133 -0.1685 -0.0667 0.2196 + 1758W W 1765 3.044 1.949 2.136 0.2143 0.0438 0.2381 + 1759W W 1766 0.323 1.346 1.291 0.1323 0.1213 -0.2268 + 1760W W 1767 2.596 0.960 0.433 0.2677 0.0566 -0.2219 + 1761W W 1768 3.605 4.653 5.696 0.1654 0.3299 -0.3184 + 1762W W 1769 3.758 6.116 0.343 -0.0717 -0.0222 0.3165 + 1763W W 1770 2.352 6.577 1.595 -0.0404 -0.2060 -0.1406 + 1764W W 1771 6.775 0.956 1.432 -0.5291 0.1187 -0.0897 + 1765W W 1772 1.019 6.020 6.471 -0.0477 -0.0748 0.1039 + 1766W W 1773 1.775 5.491 1.330 -0.2159 -0.1237 -0.0088 + 1767W W 1774 6.116 1.330 3.885 0.1873 0.0748 0.1608 + 1768W W 1775 3.371 4.200 2.189 0.0867 -0.0461 0.0062 + 1769W W 1776 1.311 5.225 3.583 0.2122 0.0977 -0.0926 + 1770W W 1777 2.647 1.234 1.569 0.0231 -0.0467 -0.0484 + 1771W W 1778 2.142 1.867 6.252 0.3387 -0.2107 -0.1497 + 1772W W 1779 6.125 1.838 3.733 0.1900 0.2419 -0.4223 + 1773W W 1780 4.147 1.535 6.173 -0.2184 0.2051 0.2854 + 1774W W 1781 2.177 2.221 5.516 0.1248 0.0215 0.1093 + 1775W W 1782 5.969 4.324 6.435 -0.0922 0.0630 -0.0266 + 1776W W 1783 0.241 5.237 4.562 0.3138 -0.3364 0.0202 + 1777W W 1784 4.666 1.471 6.249 0.0268 0.1645 0.1669 + 1778W W 1785 6.343 4.130 6.098 -0.1087 0.0351 -0.0408 + 1779W W 1786 6.743 4.618 1.474 -0.2311 -0.1290 -0.1408 + 1780W W 1787 0.070 5.721 4.334 -0.0990 0.0854 -0.1526 + 1781W W 1788 3.003 6.261 4.224 -0.1459 0.1420 -0.3746 + 1782W W 1789 1.207 3.015 2.042 -0.0084 0.2977 0.1874 + 1783W W 1790 6.761 2.879 4.803 0.1151 0.2722 0.0796 + 1784W W 1791 6.589 0.543 1.682 0.2955 0.3070 0.0031 + 1785W W 1792 1.625 6.179 5.186 0.1070 -0.0553 0.2784 + 1786W W 1793 5.295 2.148 1.294 0.1531 0.4553 -0.1026 + 1787W W 1794 4.062 2.393 3.809 -0.0154 0.0264 -0.0759 + 1788W W 1795 0.154 1.165 5.896 -0.2066 -0.0077 -0.1582 + 1789W W 1796 0.334 1.952 3.686 0.0398 0.0926 0.1933 + 1790W W 1797 5.964 1.986 4.398 0.0785 0.1335 -0.2614 + 1791W W 1798 1.126 2.463 6.229 -0.0448 -0.2087 -0.0335 + 1792W W 1799 2.263 6.391 4.385 0.2618 0.0810 0.2114 + 1793W W 1800 1.873 6.269 0.274 -0.2137 -0.0041 0.1234 + 1794W W 1801 3.086 1.439 6.081 -0.1589 -0.3019 0.2946 + 1795W W 1802 4.974 2.318 2.060 0.0107 0.0663 -0.1743 + 1796W W 1803 1.014 1.170 6.093 -0.0642 0.1564 -0.2240 + 1797W W 1804 3.058 3.643 5.251 0.2616 0.0159 0.0975 + 1798W W 1805 5.949 1.319 6.714 0.1349 0.2864 0.0728 + 1799W W 1806 4.712 0.460 6.723 -0.3000 0.2143 0.2362 + 1800W W 1807 3.859 0.299 5.601 0.4244 0.0538 -0.1175 + 1801W W 1808 0.012 5.552 3.573 -0.1699 -0.0377 -0.0395 + 1802W W 1809 2.610 6.233 3.425 -0.1398 0.0728 -0.3932 + 1803W W 1810 3.079 1.712 5.304 0.0703 -0.0786 -0.0525 + 1804W W 1811 4.212 2.574 2.669 -0.1262 0.1795 0.1108 + 1805W W 1812 3.852 4.385 1.932 -0.1999 0.0593 0.0329 + 1806W W 1813 5.648 0.366 1.865 -0.0409 -0.1803 -0.0812 + 1807W W 1814 2.519 1.611 0.760 -0.0685 -0.2149 -0.1711 + 1808W W 1815 5.292 0.006 2.551 -0.1129 -0.1465 -0.3599 + 1809W W 1816 5.874 1.224 2.478 0.3141 -0.1313 -0.0767 + 1810W W 1817 5.102 1.732 5.515 0.0029 -0.1045 0.1866 + 1811W W 1818 2.578 3.757 6.451 -0.0612 0.1624 -0.2281 + 1812W W 1819 4.095 5.185 0.632 0.0636 -0.2355 0.2903 + 1813W W 1820 2.251 6.564 6.356 -0.3405 -0.0931 0.1310 + 1814W W 1821 0.531 4.287 1.657 0.2410 -0.2250 0.5648 + 1815W W 1822 1.090 3.383 6.189 -0.5513 -0.2086 -0.4253 + 1816W W 1823 0.701 3.245 4.428 0.1455 0.1137 0.3091 + 1817W W 1824 1.519 5.249 4.172 -0.0668 -0.0683 0.1698 + 1818W W 1825 2.138 0.148 3.306 -0.2589 0.0098 0.0513 + 1819W W 1826 3.852 5.258 3.488 -0.0227 0.1844 0.0252 + 1820W W 1827 2.000 2.980 3.894 0.0180 0.1227 0.1720 + 1821W W 1828 3.698 5.030 4.265 0.1533 0.2327 0.3495 + 1822W W 1829 5.420 2.148 6.603 0.1866 0.0513 0.2589 + 1823W W 1830 3.194 4.315 6.017 -0.0552 -0.1607 -0.0623 + 1824W W 1831 1.543 2.554 3.494 -0.2987 -0.2809 0.2279 + 1825W W 1832 3.328 1.249 2.619 0.0675 0.1982 -0.0110 + 1826W W 1833 1.398 2.637 0.895 -0.2003 0.1681 -0.0301 + 1827W W 1834 5.772 0.698 5.134 -0.0519 0.2669 -0.3597 + 1828W W 1835 4.220 0.191 6.223 -0.4336 -0.1386 0.1421 + 1829W W 1836 3.485 5.428 3.747 -0.1550 -0.2248 0.1014 + 1830W W 1837 1.895 1.896 3.748 -0.0758 0.1948 0.2057 + 1831W W 1838 3.783 6.813 1.977 -0.3971 -0.0444 0.1289 + 1832W W 1839 2.647 3.968 5.199 0.4068 0.3209 0.2815 + 1833W W 1840 3.707 0.787 1.462 -0.0854 0.0689 -0.1769 + 1834W W 1841 3.709 2.549 6.481 0.1726 -0.1628 0.0656 + 1835W W 1842 5.554 6.232 4.788 0.2960 -0.2844 0.2193 + 1836W W 1843 4.683 4.149 0.910 -0.0769 -0.0554 -0.0321 + 1837W W 1844 0.349 1.480 3.504 0.0322 -0.2115 -0.2235 + 1838W W 1845 1.087 6.515 1.279 0.1188 -0.1943 0.1798 + 1839W W 1846 3.205 2.723 0.835 -0.3624 0.1342 -0.1357 + 1840W W 1847 2.989 6.771 4.054 0.0683 -0.2907 -0.0282 + 1841W W 1848 2.585 4.936 5.156 0.0436 -0.1265 0.0628 + 1842W W 1849 6.747 2.610 2.466 0.1337 -0.1094 0.1718 + 1843W W 1850 5.610 3.049 5.464 0.1339 0.0755 -0.1287 + 1844W W 1851 5.444 4.664 1.013 -0.1430 -0.1662 0.0561 + 1845W W 1852 1.490 6.749 1.286 0.0123 -0.3359 0.1807 + 1846W W 1853 5.314 6.787 6.044 -0.0264 0.0380 -0.0336 + 1847W W 1854 0.910 2.503 3.841 -0.2575 -0.1523 0.2263 + 1848W W 1855 6.791 0.358 3.058 -0.0575 0.0199 0.2118 + 1849W W 1856 4.464 4.833 4.541 -0.3941 0.0333 0.0389 + 1850W W 1857 0.537 0.034 4.421 -0.2408 0.2641 -0.2862 + 1851W W 1858 4.724 5.482 2.410 0.0436 -0.1407 -0.0066 + 1852W W 1859 5.974 3.352 5.750 0.2335 -0.1907 0.3309 + 1853W W 1860 4.461 3.432 2.630 -0.0872 0.1444 0.2105 + 1854W W 1861 5.784 5.778 2.978 0.0012 -0.2881 0.1303 + 1855W W 1862 2.167 0.467 5.621 0.1929 0.1798 0.0743 + 1856W W 1863 1.412 2.762 5.376 -0.0117 0.3822 0.1062 + 1857W W 1864 4.653 0.061 0.258 0.1460 -0.1475 -0.0488 + 1858W W 1865 6.384 4.404 2.811 -0.2548 0.4322 -0.0434 + 1859W W 1866 5.938 5.565 6.778 0.0242 0.3450 -0.0634 + 1860W W 1867 3.793 1.963 0.426 -0.3009 0.1059 0.2287 + 1861W W 1868 3.619 3.959 3.538 -0.0455 0.0009 0.4023 + 1862W W 1869 0.559 2.156 2.865 0.0588 -0.0454 -0.0855 + 1863W W 1870 5.833 4.016 4.472 0.2786 -0.2760 -0.2600 + 1864W W 1871 0.919 4.236 5.751 0.2089 0.0089 -0.1627 + 1865W W 1872 0.480 5.015 0.428 0.2563 -0.3180 0.1755 + 1866W W 1873 0.796 6.149 3.265 -0.1776 -0.1443 0.1179 + 1867W W 1874 1.900 0.620 3.616 0.1071 0.0371 0.1268 + 1868W W 1875 3.528 0.043 0.656 -0.0863 -0.1186 0.1644 + 1869W W 1876 6.709 0.767 3.500 -0.0031 -0.1358 0.1067 + 1870W W 1877 4.111 3.461 0.172 0.1075 -0.0317 0.0532 + 1871W W 1878 3.582 3.624 2.739 -0.0121 -0.0911 -0.0488 + 1872W W 1879 1.022 3.296 2.391 -0.1479 -0.4856 -0.0836 + 1873W W 1880 5.622 1.350 0.334 0.0234 -0.2161 0.1267 + 1874W W 1881 5.022 1.352 5.859 -0.0438 -0.0674 -0.1244 + 1875W W 1882 4.003 1.296 4.012 -0.0449 -0.2142 0.1968 + 1876W W 1883 3.764 3.326 1.432 -0.1846 -0.1102 0.0580 + 1877W W 1884 3.476 6.090 4.489 -0.1296 -0.2982 -0.0844 + 1878W W 1885 1.832 2.148 3.304 -0.0080 -0.3164 0.3240 + 1879W W 1886 2.798 4.179 4.794 -0.3286 -0.1287 0.0267 + 1880W W 1887 3.564 2.215 3.666 -0.0128 0.1368 -0.0994 + 1881W W 1888 1.948 6.169 4.802 0.2259 0.2482 -0.1434 + 1882W W 1889 2.531 0.756 1.731 0.2026 0.1923 0.0405 + 1883W W 1890 6.489 3.502 2.260 0.0940 -0.2005 -0.2935 + 1884W W 1891 6.278 4.157 4.030 -0.1895 -0.2931 0.0136 + 1885W W 1892 2.542 6.399 6.748 -0.1280 -0.2227 0.1293 + 1886W W 1893 3.530 5.939 6.015 -0.1118 0.1628 0.0268 + 1887W W 1894 6.534 4.582 5.430 -0.4105 0.2825 -0.1337 + 1888W W 1895 1.375 2.701 0.378 -0.2251 0.0097 -0.2356 + 1889W W 1896 2.938 4.604 0.392 0.1837 0.0804 -0.1115 + 1890W W 1897 2.724 5.892 2.179 0.1568 -0.0194 -0.1974 + 1891W W 1898 6.516 6.857 5.421 -0.1887 -0.1630 0.2268 + 1892W W 1899 1.321 4.893 1.430 0.0910 0.1095 0.0696 + 1893W W 1900 6.820 1.487 1.681 -0.0172 -0.2036 0.1851 + 1894W W 1901 3.585 5.065 0.705 -0.1177 -0.1357 0.2466 + 1895W W 1902 3.113 1.817 3.813 0.0161 -0.3845 0.0318 + 1896W W 1903 3.031 1.427 2.228 -0.1949 0.0310 0.0572 + 1897W W 1904 0.312 4.334 3.995 0.3672 0.0973 -0.0041 + 1898W W 1905 4.740 3.417 6.576 -0.1611 0.1387 -0.1880 + 1899W W 1906 6.343 1.120 1.688 -0.0698 0.2194 0.1483 + 1900W W 1907 3.241 4.998 0.204 0.0043 0.1160 0.2970 + 1901W W 1908 6.094 1.182 4.382 -0.0471 0.2663 0.0983 + 1902W W 1909 4.508 3.899 1.447 0.1452 -0.1869 -0.1261 + 1903W W 1910 2.832 0.974 4.287 0.1493 0.1331 -0.1283 + 1904W W 1911 1.940 2.621 5.294 0.2943 -0.1112 0.1441 + 1905W W 1912 6.248 1.980 2.107 0.1241 0.3441 -0.1199 + 1906W W 1913 6.532 2.294 6.512 -0.1237 0.0909 0.2215 + 1907W W 1914 0.844 0.018 5.057 0.1309 0.0916 -0.1739 + 1908W W 1915 2.965 3.433 1.838 -0.0865 -0.0856 -0.3525 + 1909W W 1916 2.910 4.334 1.724 0.2828 0.1474 0.0899 + 1910W W 1917 3.000 2.844 2.078 0.3090 -0.2528 0.2501 + 1911W W 1918 0.879 2.716 6.648 -0.1533 0.3618 0.1172 + 1912W W 1919 6.655 1.814 6.405 -0.0096 -0.0595 0.1733 + 1913W W 1920 6.152 1.739 6.420 -0.0763 -0.2973 0.0927 + 1914W W 1921 1.819 0.085 2.440 -0.2265 0.2127 -0.0520 + 1915W W 1922 1.003 4.447 1.432 -0.0838 0.1939 0.1595 + 1916W W 1923 6.261 3.940 2.552 -0.1418 0.0852 0.0478 + 1917W W 1924 0.693 0.572 4.336 0.2008 -0.2714 0.0117 + 1918W W 1925 2.226 6.447 3.165 -0.1341 -0.0206 0.1510 + 1919W W 1926 4.117 3.312 3.931 -0.2758 0.5286 -0.0344 + 1920W W 1927 5.125 0.142 3.032 -0.1160 0.0068 -0.0253 + 1921W W 1928 6.293 1.215 0.216 0.0216 -0.3275 -0.4159 + 1922W W 1929 0.452 1.705 0.188 0.2975 -0.0669 -0.0877 + 1923W W 1930 4.091 4.329 6.415 0.1658 -0.0799 0.1714 + 1924W W 1931 3.601 5.642 4.223 -0.0160 -0.1520 -0.0275 + 1925W W 1932 0.055 4.218 1.736 0.1720 0.0558 -0.0330 + 1926W W 1933 4.133 5.155 4.353 -0.2345 0.0960 0.0837 + 1927W W 1934 1.969 6.042 1.539 -0.1021 0.3464 0.0026 + 1928W W 1935 5.454 6.033 5.491 0.1332 -0.2571 -0.0232 + 1929W W 1936 3.909 5.578 5.985 0.2811 -0.3748 -0.3066 + 1930W W 1937 5.234 6.583 5.397 -0.0067 0.0613 -0.1240 + 1931W W 1938 0.547 0.682 0.616 0.1003 0.0597 0.0076 + 1932W W 1939 1.381 1.260 3.382 0.1448 -0.1597 0.0419 + 1933W W 1940 1.221 0.513 1.291 -0.1063 -0.0318 -0.1531 + 1934W W 1941 3.223 5.607 2.494 -0.1371 0.3039 -0.1261 + 1935W W 1942 2.359 6.694 1.086 0.1271 -0.0104 -0.0395 + 1936W W 1943 2.420 5.454 2.122 -0.1288 -0.2151 0.2811 + 1937W W 1944 4.885 0.642 5.759 -0.2384 -0.0483 0.0763 + 1938W W 1945 3.149 3.954 3.507 0.0797 -0.1951 -0.3412 + 1939W W 1946 5.608 1.017 4.114 -0.5346 -0.0582 -0.0747 + 1940W W 1947 3.571 0.263 6.153 -0.0478 0.0947 -0.0618 + 1941W W 1948 2.738 3.494 5.595 -0.0428 -0.2703 0.0769 + 1942W W 1949 5.616 5.255 2.801 0.2361 -0.1386 0.5011 + 1943W W 1950 6.571 3.656 1.756 -0.1938 -0.0690 0.1101 + 1944W W 1951 5.311 2.818 2.751 -0.1145 0.2172 -0.1459 + 1945W W 1952 6.068 1.507 2.936 -0.1453 0.2701 0.2321 + 1946W W 1953 5.201 1.978 3.514 -0.0184 -0.2377 0.0676 + 1947W W 1954 2.622 2.057 0.552 0.2193 -0.1736 0.1297 + 1948W W 1955 2.868 3.289 0.193 -0.0173 -0.2668 -0.0189 + 1949W W 1956 0.534 0.392 6.393 0.2887 -0.3496 -0.3204 + 1950W W 1957 0.216 2.026 4.173 0.0959 0.0517 -0.1044 + 1951W W 1958 5.501 1.806 0.693 0.0590 -0.0118 -0.3477 + 1952W W 1959 4.773 5.388 5.992 0.0676 -0.2284 0.1431 + 1953W W 1960 3.120 4.312 4.090 -0.1018 -0.2920 -0.3336 + 1954W W 1961 1.814 2.285 4.937 0.1100 -0.0289 0.5883 + 1955W W 1962 5.259 1.734 0.075 -0.0625 -0.1678 -0.0773 + 1956W W 1963 1.005 0.973 1.131 -0.1636 -0.0584 -0.0658 + 1957W W 1964 5.078 2.483 4.731 -0.2010 -0.1183 0.0809 + 1958W W 1965 0.998 1.824 5.052 -0.1776 0.0775 0.1814 + 1959W W 1966 0.211 3.429 1.424 0.0566 0.0978 -0.2968 + 1960W W 1967 2.430 1.336 3.029 0.0333 0.1162 -0.1644 + 1961W W 1968 3.897 2.655 3.227 -0.0437 0.1492 0.0052 + 1962W W 1969 5.696 3.206 2.563 -0.0857 -0.0057 0.1121 + 1963W W 1970 5.117 4.067 2.298 0.1034 0.0551 0.2887 + 1964W W 1971 4.248 5.267 5.802 -0.0241 0.0663 -0.3390 + 1965W W 1972 6.599 3.116 3.182 0.0314 -0.0093 0.1024 + 1966W W 1973 2.535 6.732 3.459 0.0577 -0.0325 -0.0131 + 1967W W 1974 4.737 6.392 0.485 0.1855 0.1375 0.0506 + 1968W W 1975 4.527 3.535 0.701 -0.1764 0.0422 -0.1477 + 1969W W 1976 0.031 5.168 4.059 0.2915 -0.1275 -0.0155 + 1970W W 1977 4.700 0.105 4.780 0.0848 0.0125 -0.1699 + 1971W W 1978 2.602 1.987 1.107 -0.0142 -0.1376 -0.0333 + 1972W W 1979 1.363 0.482 3.534 -0.3139 -0.2641 0.2485 + 1973W W 1980 2.514 3.881 5.840 0.0113 -0.1497 0.0506 + 1974W W 1981 5.309 4.972 4.813 0.2513 -0.0230 0.0950 + 1975W W 1982 4.278 2.901 2.330 -0.3007 -0.0882 0.0324 + 1976W W 1983 6.567 0.544 2.642 0.3987 0.1746 -0.2650 + 1977W W 1984 5.702 2.395 2.719 -0.2276 -0.0049 0.1663 + 1978W W 1985 2.726 4.108 3.302 0.0520 0.4909 0.1263 + 1979W W 1986 1.605 0.721 5.923 -0.1958 -0.0989 0.0563 + 1980W W 1987 3.140 0.426 3.854 -0.2491 0.3616 -0.1654 + 1981W W 1988 0.428 5.803 2.267 0.3842 -0.5409 -0.2575 + 1982W W 1989 2.052 1.619 3.266 0.1550 -0.0516 0.0383 + 1983W W 1990 2.389 5.951 6.827 -0.1565 0.0502 0.0005 + 1984W W 1991 1.947 6.682 4.078 0.2005 0.1926 -0.1317 + 1985W W 1992 1.398 3.180 5.089 -0.1045 -0.0176 0.1033 + 1986W W 1993 5.886 6.184 2.632 0.2010 -0.0276 -0.1067 + 1987W W 1994 2.953 0.296 1.812 -0.0651 -0.1409 -0.2546 + 1988W W 1995 0.065 4.263 5.276 0.0768 -0.0075 0.3236 + 1989W W 1996 5.543 6.755 1.651 -0.1190 0.2150 0.1150 + 1990W W 1997 2.938 3.142 4.395 0.0873 -0.0923 0.0817 + 1991W W 1998 1.848 3.326 5.395 0.1169 -0.1724 0.0742 + 1992W W 1999 4.234 4.642 3.341 -0.0633 0.1206 -0.1377 + 1993W W 2000 6.768 2.726 6.190 0.2174 0.1514 0.0122 + 1994W W 2001 5.375 6.593 3.425 -0.1462 0.2623 -0.0225 + 1995W W 2002 0.741 0.500 1.468 -0.1080 -0.0239 0.0155 + 1996W W 2003 1.711 5.885 0.596 -0.1411 -0.2675 -0.0503 + 1997W W 2004 0.148 1.401 6.763 0.1387 -0.2498 0.2238 + 1998W W 2005 0.333 3.889 5.095 -0.2052 0.3004 -0.6647 + 1999W W 2006 4.204 2.055 1.653 -0.1610 -0.0257 -0.4744 + 2000W W 2007 5.417 3.884 1.956 -0.3432 0.3039 -0.1838 + 2001W W 2008 5.526 3.101 1.022 0.1346 -0.2169 -0.4473 + 2002W W 2009 5.022 3.441 0.219 -0.0348 0.2618 0.0356 + 2003W W 2010 1.246 1.261 3.901 -0.1653 0.1381 0.0350 + 2004W W 2011 0.542 1.942 5.098 0.0712 0.0375 -0.0862 + 2005W W 2012 6.804 6.796 2.282 -0.0764 0.4319 0.0820 + 2006W W 2013 4.118 3.514 6.027 -0.0734 -0.0753 -0.1808 + 2007W W 2014 4.994 4.967 0.311 -0.0094 -0.0433 0.1096 + 2008W W 2015 5.688 6.786 5.564 0.2556 0.0984 0.0353 + 2009W W 2016 1.118 6.256 4.310 0.3772 -0.1941 0.0940 + 2010W W 2017 5.072 0.142 5.617 -0.0449 -0.2799 0.2383 + 2011W W 2018 5.893 5.581 2.507 0.1185 0.2607 -0.0232 + 2012W W 2019 4.778 6.751 6.174 -0.2323 -0.1559 -0.1243 + 2013W W 2020 0.633 3.882 0.789 0.3651 -0.1768 -0.1477 + 2014W W 2021 5.948 4.352 5.870 0.0538 0.1390 -0.0583 + 2015W W 2022 0.495 0.970 2.877 0.2197 -0.1125 -0.1011 + 2016W W 2023 0.799 0.887 5.627 -0.1076 -0.1681 -0.2493 + 2017W W 2024 5.348 5.975 6.057 -0.1432 0.0533 0.6162 + 2018W W 2025 4.743 5.090 5.575 -0.0412 0.0929 -0.0624 + 2019W W 2026 2.395 1.229 4.122 -0.1422 0.2188 -0.0847 + 2020W W 2027 2.181 1.372 6.536 0.2306 0.1635 0.1982 + 2021W W 2028 2.370 2.605 0.269 -0.0086 0.1900 0.3144 + 2022W W 2029 5.811 4.787 4.588 0.0363 0.0753 -0.3264 + 2023W W 2030 0.184 1.189 3.946 0.0588 -0.0334 -0.0098 + 2024W W 2031 5.088 6.072 5.146 -0.0080 -0.1417 -0.3242 + 2025W W 2032 2.930 4.023 5.586 -0.1405 0.0509 0.0274 + 2026W W 2033 0.358 3.945 6.337 -0.3124 0.1183 0.0044 + 2027W W 2034 0.989 5.089 0.592 0.0824 0.1891 0.0089 + 2028W W 2035 1.737 3.105 1.936 0.2049 -0.2121 0.2665 + 2029W W 2036 6.683 0.444 5.317 0.1072 -0.2825 0.0537 + 2030W W 2037 3.167 5.111 2.743 -0.0568 -0.0380 0.0686 + 2031W W 2038 1.287 4.168 4.921 0.2804 -0.0857 0.0027 + 2032W W 2039 2.799 4.888 1.600 -0.1570 0.0323 -0.1640 + 2033W W 2040 4.763 2.480 4.285 0.1153 0.1155 -0.1479 + 2034W W 2041 5.275 6.388 1.957 -0.0383 0.0095 0.1933 + 2035W W 2042 6.846 5.381 5.437 0.0855 -0.0769 0.0929 + 2036W W 2043 5.785 3.460 6.685 -0.0118 0.2394 0.1129 + 2037W W 2044 3.281 1.268 0.967 -0.0005 -0.2183 -0.1272 + 2038W W 2045 0.248 5.743 6.582 -0.1224 0.0080 -0.0554 + 2039W W 2046 5.335 0.753 3.761 0.0096 0.1028 0.1520 + 2040W W 2047 4.093 2.562 1.783 0.0633 -0.1165 -0.1623 + 2041W W 2048 4.850 5.650 5.120 0.1018 0.0239 -0.0307 + 2042W W 2049 3.373 2.866 6.214 -0.1763 0.1880 0.2430 + 2043W W 2050 4.529 5.587 5.564 -0.2947 -0.1712 -0.0360 + 2044W W 2051 2.366 0.305 0.230 0.0866 -0.0473 -0.0839 + 2045W W 2052 6.405 4.461 0.667 0.2832 0.0154 0.0588 + 2046W W 2053 6.066 6.766 4.767 0.1942 0.0021 -0.3401 + 2047W W 2054 5.716 0.413 3.811 -0.1140 -0.2584 0.0298 + 2048W W 2055 1.174 4.374 4.461 -0.0221 0.0193 0.0684 + 2049W W 2056 5.426 1.014 5.052 0.1600 0.1914 0.0129 + 2050W W 2057 6.034 3.317 0.986 -0.0923 -0.0948 -0.0184 + 2051W W 2058 0.818 5.246 3.372 -0.0030 -0.2325 0.2107 + 2052W W 2059 1.690 0.064 3.588 0.1211 -0.0596 0.0953 + 2053W W 2060 0.907 4.689 0.234 -0.2634 0.0010 -0.0415 + 2054W W 2061 0.802 4.264 6.854 -0.1181 -0.0843 -0.0874 + 2055W W 2062 5.458 5.576 4.481 -0.2794 -0.2157 -0.0707 + 2056W W 2063 4.853 5.863 2.780 -0.0618 -0.2765 -0.0792 + 2057W W 2064 1.936 5.275 2.970 0.0166 -0.1119 -0.2375 + 2058W W 2065 2.139 6.382 0.787 -0.6002 -0.0704 0.0310 + 2059W W 2066 0.482 3.345 0.307 -0.2199 -0.0337 0.1706 + 2060W W 2067 6.754 0.250 6.263 -0.4552 -0.0587 -0.3480 + 2061W W 2068 2.695 1.629 4.016 -0.3249 0.0083 0.6354 + 2062W W 2069 5.887 5.717 1.455 0.0733 0.2451 0.5023 + 2063W W 2070 4.185 1.137 5.248 -0.2096 0.1291 0.4236 + 2064W W 2071 2.260 4.783 2.919 0.1248 0.0788 -0.0763 + 2065W W 2072 2.323 1.322 4.928 0.0120 0.2378 0.1593 + 2066W W 2073 0.696 2.265 4.285 0.2259 0.2132 -0.0577 + 2067W W 2074 5.126 6.384 0.885 -0.2438 0.1161 -0.2988 + 2068W W 2075 6.492 1.372 4.649 -0.1687 -0.1086 -0.1892 + 2069W W 2076 4.688 6.696 5.498 -0.1388 -0.1715 0.2071 + 2070W W 2077 1.837 0.190 4.919 0.0325 0.1029 0.0413 + 2071W W 2078 3.121 2.499 3.496 -0.3354 -0.1432 0.0355 + 2072W W 2079 6.260 1.028 2.208 -0.2465 -0.1065 0.0729 + 2073W W 2080 3.423 6.264 3.406 -0.3612 0.3799 0.2332 + 2074W W 2081 4.203 3.531 6.549 -0.0995 0.2423 0.1864 + 2075W W 2082 6.647 6.088 4.718 -0.2692 -0.0457 -0.0533 + 2076W W 2083 3.137 5.463 0.499 0.1013 0.2410 0.1665 + 2077W W 2084 5.990 6.656 2.464 -0.1365 0.0503 0.2806 + 2078W W 2085 0.057 0.816 2.520 -0.0078 0.2432 -0.0478 + 2079W W 2086 4.928 1.196 6.665 -0.1123 -0.2321 -0.1535 + 2080W W 2087 6.697 6.718 0.007 -0.2054 0.1921 -0.2282 + 2081W W 2088 4.848 0.730 0.244 -0.1847 -0.1762 0.1193 + 2082W W 2089 2.760 0.361 3.233 0.1155 -0.0112 0.2729 + 2083W W 2090 0.543 2.987 5.040 0.2240 0.1653 0.0556 + 2084W W 2091 1.046 3.743 5.616 -0.2656 0.0568 -0.2616 + 2085W W 2092 1.083 5.877 0.305 0.1345 0.1269 -0.2992 + 2086W W 2093 1.481 6.217 4.715 0.3908 0.0664 0.3254 + 2087W W 2094 1.847 4.968 2.581 0.0364 0.1939 -0.2322 + 2088W W 2095 1.491 5.963 0.032 0.1171 -0.1213 -0.0420 + 2089W W 2096 5.751 6.411 3.063 0.1464 0.1245 -0.4368 + 2090W W 2097 0.446 2.396 0.602 -0.3718 0.1543 0.0828 + 2091W W 2098 3.531 1.628 4.032 0.0478 -0.2666 -0.1551 + 2092W W 2099 4.256 1.725 0.115 -0.0013 -0.0587 0.1046 + 2093W W 2100 1.492 6.692 4.992 -0.2775 -0.1682 -0.1322 + 2094W W 2101 1.076 6.457 6.812 -0.0821 -0.2285 -0.0908 + 2095W W 2102 0.030 3.355 3.804 -0.0470 0.2518 0.0362 + 2096W W 2103 4.005 5.390 3.937 0.3180 -0.1283 0.2886 + 2097W W 2104 2.583 2.488 6.564 0.2062 0.2076 -0.0733 + 2098W W 2105 3.770 4.877 1.996 -0.1198 0.0866 -0.3466 + 2099W W 2106 0.976 3.186 4.843 -0.2141 0.0449 0.1779 + 2100W W 2107 5.651 5.960 1.134 0.0550 0.1253 -0.0605 + 2101W W 2108 6.333 3.486 3.550 0.0812 -0.0966 0.0610 + 2102W W 2109 3.028 0.845 2.449 -0.0565 -0.0383 -0.0589 + 2103W W 2110 4.425 1.484 5.710 -0.2852 0.2253 -0.1087 + 2104W W 2111 5.543 6.480 2.376 -0.2805 0.0106 -0.0650 + 2105W W 2112 1.337 2.169 2.655 -0.0137 -0.1329 -0.1912 + 2106W W 2113 4.027 6.599 6.350 0.2717 0.2777 -0.0719 + 2107W W 2114 3.414 6.316 2.474 0.1170 0.2366 -0.1434 + 2108W W 2115 4.077 1.893 5.456 0.1881 -0.0249 0.1007 + 2109W W 2116 0.095 4.495 0.993 -0.0853 -0.1395 -0.3034 + 2110W W 2117 3.111 6.383 0.705 -0.0546 0.1468 -0.2358 + 2111W W 2118 1.278 4.701 0.777 0.0286 -0.3617 -0.0361 + 2112W W 2119 6.196 2.259 4.116 0.2199 0.0175 0.1452 + 2113W W 2120 2.668 2.619 2.709 0.2296 -0.2009 -0.3064 + 2114W W 2121 2.386 5.422 2.954 0.2670 0.0749 0.3534 + 2115W W 2122 3.847 1.305 5.563 0.1908 -0.2936 0.1382 + 2116W W 2123 6.749 3.564 3.273 0.0257 0.1682 0.0643 + 2117W W 2124 5.754 2.265 0.885 0.0053 0.1086 -0.1361 + 2118W W 2125 4.569 1.006 5.807 -0.0462 -0.2776 -0.0126 + 2119W W 2126 1.523 3.993 0.515 -0.2356 -0.2538 -0.2497 + 2120W W 2127 1.393 2.160 5.826 -0.0092 0.0465 -0.0637 + 2121W W 2128 1.052 4.063 1.086 0.0762 0.0946 0.1544 + 2122W W 2129 0.435 4.837 4.069 0.2986 -0.0452 0.0924 + 2123W W 2130 4.784 0.512 2.629 -0.0404 -0.0618 -0.2468 + 2124W W 2131 1.035 5.390 6.289 0.0400 0.1430 0.1043 + 2125W W 2132 4.404 6.578 4.605 -0.0986 -0.0737 0.1708 + 2126W W 2133 4.326 0.664 5.556 0.0939 -0.2737 -0.0002 + 2127W W 2134 4.877 5.116 1.182 0.2725 -0.1206 0.1720 + 2128W W 2135 1.878 2.209 5.920 0.1341 -0.1038 0.2775 + 2129W W 2136 6.584 6.183 6.165 0.0845 -0.3981 0.0580 + 2130W W 2137 1.318 3.592 2.829 0.3615 -0.1479 -0.0895 + 2131W W 2138 0.478 0.041 2.292 0.1545 -0.2202 -0.1941 + 2132W W 2139 5.719 0.318 4.695 0.0277 0.2352 -0.0594 + 2133W W 2140 1.224 3.999 0.121 0.2682 0.2410 0.1297 + 2134W W 2141 0.348 0.673 1.123 0.0186 0.1005 -0.1662 + 2135W W 2142 1.483 1.029 4.858 -0.2009 -0.0180 -0.0902 + 2136W W 2143 1.708 0.751 2.076 0.1973 -0.2425 0.2112 + 2137W W 2144 6.606 5.175 1.450 0.1153 0.0149 0.0582 + 2138W W 2145 3.208 3.215 3.942 -0.0393 0.1361 -0.1330 + 2139W W 2146 4.390 2.988 2.990 0.1108 -0.3294 0.1966 + 2140W W 2147 0.280 3.199 3.113 -0.1503 0.1565 -0.1018 + 2141W W 2148 2.717 6.712 6.386 -0.0523 -0.0623 -0.1622 + 2142W W 2149 0.326 2.924 2.310 0.3338 0.1066 0.2256 + 2143W W 2150 6.083 2.756 3.999 0.0161 -0.2002 -0.4174 + 2144W W 2151 0.671 6.272 2.268 0.0713 -0.0906 -0.0911 + 2145W W 2152 0.760 4.034 2.286 0.1183 -0.0400 -0.0590 + 2146W W 2153 0.781 5.971 1.779 0.2027 0.0246 -0.1055 + 2147W W 2154 1.814 0.246 5.929 0.1141 0.0741 0.1831 + 2148W W 2155 0.875 4.126 5.249 -0.4261 0.1662 0.0433 + 2149W W 2156 1.644 5.203 1.751 -0.0625 0.2453 -0.1744 + 2150W W 2157 5.371 5.614 1.425 -0.0195 0.0146 0.2396 + 2151W W 2158 1.512 3.582 1.927 -0.0115 0.2291 0.0109 + 2152W W 2159 3.860 3.854 3.074 -0.0220 0.2053 0.2379 + 2153W W 2160 0.177 0.338 2.604 0.1565 0.0443 0.0742 + 2154W W 2161 6.233 5.245 4.641 0.0797 0.2343 -0.2574 + 2155W W 2162 3.785 4.883 3.818 -0.1103 -0.2560 -0.2566 + 2156W W 2163 5.747 1.486 5.158 -0.3190 -0.1665 0.2818 + 2157W W 2164 5.588 5.487 5.429 -0.0628 -0.3838 0.0270 + 2158W W 2165 6.839 5.674 2.768 0.1277 0.1492 0.0045 + 2159W W 2166 3.160 0.896 3.902 0.2804 0.1164 -0.2269 + 2160W W 2167 4.343 3.675 4.306 0.0161 -0.0314 -0.1962 + 2161W W 2168 2.572 4.152 1.213 -0.0843 -0.2219 -0.0150 + 2162W W 2169 6.205 5.052 3.275 0.1890 0.0202 0.2047 + 2163W W 2170 1.057 5.902 4.716 0.2836 0.0534 0.2524 + 2164W W 2171 3.339 0.812 5.022 0.1761 0.1498 -0.0268 + 2165W W 2172 6.705 6.096 6.708 0.0357 0.1937 0.1116 + 2166W W 2173 4.332 4.038 0.465 -0.2513 0.2756 0.1392 + 2167W W 2174 2.858 2.827 1.520 -0.3691 -0.0147 -0.0567 + 2168W W 2175 1.193 0.562 5.726 -0.1441 -0.0965 0.3419 + 2169W W 2176 1.368 3.893 3.199 -0.2352 -0.3467 0.0436 + 2170W W 2177 1.614 0.962 2.646 -0.3506 0.0068 0.0226 + 2171W W 2178 1.338 2.103 1.086 0.2536 0.3911 0.1194 + 2172W W 2179 5.563 2.159 0.219 -0.2505 -0.1846 0.1388 + 2173W W 2180 1.359 1.504 5.037 -0.1324 0.3840 -0.1101 + 2174W W 2181 5.743 5.184 3.350 -0.0894 -0.0821 -0.1197 + 2175W W 2182 5.231 0.262 3.989 -0.2352 0.1367 0.1381 + 2176W W 2183 3.788 6.671 5.465 0.1013 0.1854 -0.0598 + 2177W W 2184 0.789 5.289 5.886 0.1419 -0.1461 0.2554 + 2178W W 2185 3.596 3.179 4.621 -0.2382 -0.1679 0.0659 + 2179W W 2186 4.647 2.190 1.738 -0.1506 0.0846 -0.1233 + 2180W W 2187 0.847 6.853 6.632 0.2119 0.0703 -0.0605 + 2181W W 2188 3.885 5.607 0.047 0.2472 0.2265 -0.1990 + 2182W W 2189 2.777 5.348 2.536 0.0439 -0.0956 0.2648 + 2183W W 2190 6.506 0.228 3.536 -0.2186 0.1035 0.0453 + 2184W W 2191 0.789 1.340 2.614 0.1109 -0.1455 -0.0204 + 2185W W 2192 0.833 2.966 6.172 -0.0357 0.1985 0.0205 + 2186W W 2193 5.615 1.404 3.164 0.0218 -0.1050 -0.0527 + 2187W W 2194 1.079 3.720 5.054 -0.3563 -0.2838 -0.2520 + 2188W W 2195 5.711 3.678 5.390 -0.0447 -0.1986 -0.2790 + 2189W W 2196 3.601 1.219 2.222 -0.3131 0.1979 0.2577 + 2190W W 2197 4.261 0.368 1.139 0.0745 0.1442 -0.0674 + 2191W W 2198 4.995 3.557 2.119 0.0577 -0.0901 0.1595 + 2192W W 2199 0.104 2.643 1.999 0.3376 0.1028 0.2933 + 2193W W 2200 0.489 3.470 6.228 0.0654 -0.0956 0.2215 + 2194W W 2201 2.601 1.978 2.475 -0.3728 0.0864 0.2128 + 2195W W 2202 4.362 5.162 2.750 -0.3332 -0.1911 0.0065 + 2196W W 2203 3.412 5.475 1.859 0.3063 0.2473 -0.0218 + 2197W W 2204 6.022 3.709 4.783 0.0744 -0.1277 0.0100 + 2198W W 2205 1.318 0.888 5.308 -0.1127 0.2861 0.1382 + 2199W W 2206 4.129 4.191 4.209 -0.2093 -0.3056 -0.0152 + 2200W W 2207 6.176 3.392 2.619 0.1674 0.0860 -0.1888 + 2201W W 2208 3.207 2.686 0.328 -0.0973 0.1272 -0.2685 + 2202W W 2209 0.091 5.835 5.658 0.3003 0.1214 -0.3294 + 2203W W 2210 1.787 2.819 4.814 -0.0266 -0.1922 -0.0674 + 2204W W 2211 3.262 4.538 6.794 -0.1620 0.1003 -0.1257 + 2205W W 2212 5.002 2.970 4.862 -0.2677 0.0910 0.0719 + 2206W W 2213 1.130 6.321 2.755 0.2821 -0.1674 0.0298 + 2207W W 2214 4.775 2.242 3.425 -0.0892 -0.1025 0.2551 + 2208W W 2215 5.247 5.580 1.983 -0.0251 0.2879 0.1685 + 2209W W 2216 4.621 1.408 3.308 -0.1257 0.2637 -0.3288 + 2210W W 2217 3.354 3.669 6.600 -0.1753 -0.2456 0.1512 + 2211W W 2218 4.328 2.428 3.379 -0.1306 0.1695 -0.1440 + 2212W W 2219 4.308 2.824 1.427 0.1585 0.0160 0.4397 + 2213W W 2220 2.330 3.071 1.553 0.1686 -0.1909 0.0049 + 2214W W 2221 0.198 2.492 4.311 -0.2342 -0.0554 -0.5091 + 2215W W 2222 3.770 4.313 6.052 0.2777 -0.0506 -0.0493 + 2216W W 2223 0.375 0.361 5.936 0.0426 0.0649 -0.1836 + 2217W W 2224 6.481 2.560 4.414 0.1889 -0.0409 0.1921 + 2218W W 2225 0.108 4.605 4.461 -0.0995 -0.0620 0.0297 + 2219W W 2226 0.692 6.067 0.993 -0.1997 -0.0413 0.0303 + 2220W W 2227 5.522 0.578 4.246 -0.2511 0.2178 -0.1075 + 2221W W 2228 3.617 4.457 4.151 0.0520 0.0955 -0.1614 + 2222W W 2229 0.057 6.266 4.291 0.2801 0.0167 -0.2145 + 2223W W 2230 6.672 1.592 0.310 0.1815 -0.0891 0.1800 + 2224W W 2231 3.514 2.304 3.209 0.1611 -0.0044 0.1356 + 2225W W 2232 6.750 2.240 6.066 -0.1947 -0.1335 -0.3477 + 2226W W 2233 1.655 1.295 5.395 0.0743 -0.1037 0.1198 + 2227W W 2234 1.500 4.229 3.561 0.1570 0.0705 -0.0814 + 2228W W 2235 1.560 3.636 5.802 0.3108 -0.1769 -0.1351 + 2229W W 2236 3.856 1.014 0.903 -0.0281 -0.2339 -0.1766 + 2230W W 2237 1.852 6.669 4.581 0.0762 -0.0558 -0.1764 + 2231W W 2238 2.215 5.880 0.604 -0.1491 0.0042 0.0600 + 2232W W 2239 4.172 3.748 1.050 -0.1277 0.0133 -0.3645 + 2233W W 2240 3.358 3.737 2.347 0.3363 -0.4100 0.1530 + 2234W W 2241 5.298 0.541 2.290 -0.0084 -0.0674 0.0013 + 2235W W 2242 4.818 6.335 4.446 0.0329 -0.3562 0.1230 + 2236W W 2243 4.945 2.141 6.738 -0.1296 -0.0473 -0.2049 + 2237W W 2244 1.856 6.013 1.052 0.0563 -0.1066 0.0937 + 2238W W 2245 6.038 2.093 5.736 0.0973 0.0501 0.1331 + 2239W W 2246 2.195 5.430 6.656 -0.2170 -0.2610 0.0300 + 2240W W 2247 5.621 4.110 3.310 0.1799 -0.2888 0.3630 + 2241W W 2248 3.896 4.434 3.686 0.0860 -0.0882 -0.1464 + 2242W W 2249 6.278 2.540 0.042 -0.1451 -0.0939 -0.1738 + 2243W W 2250 0.130 5.050 1.092 0.2076 -0.2341 0.1373 + 2244W W 2251 2.789 6.785 4.988 0.5591 -0.3903 -0.0702 + 2245W W 2252 1.307 3.592 6.576 -0.0602 -0.1959 -0.1472 + 2246W W 2253 5.947 0.141 5.202 0.0227 -0.0684 0.0201 + 2247W W 2254 6.122 3.291 3.116 -0.2278 0.0358 0.1194 + 2248W W 2255 4.261 0.036 2.248 -0.1096 -0.0625 -0.2288 + 2249W W 2256 5.530 0.514 0.032 0.0455 0.3776 0.0766 + 2250W W 2257 1.061 1.783 0.809 -0.2075 0.0966 0.0213 + 2251W W 2258 0.795 2.712 4.610 -0.1126 -0.3223 -0.0809 + 2252W W 2259 0.136 1.487 4.427 0.1406 0.0085 -0.2263 + 2253W W 2260 6.165 5.294 1.713 -0.5619 -0.1822 -0.1743 + 2254W W 2261 5.907 2.171 6.544 0.1667 -0.3549 -0.2249 + 2255W W 2262 1.392 3.160 0.159 0.2672 0.1131 -0.0689 + 2256W W 2263 2.804 0.790 5.609 0.0354 -0.0092 0.4080 + 2257W W 2264 3.754 5.147 0.242 0.0055 0.2319 0.0295 + 2258W W 2265 6.811 5.987 1.526 -0.2358 0.0034 -0.0845 + 2259W W 2266 5.081 2.951 0.467 -0.1568 0.1043 0.1630 + 2260W W 2267 6.140 6.238 4.829 -0.1342 0.2982 0.0293 + 2261W W 2268 3.317 0.648 4.389 0.0469 0.2359 -0.0410 + 2262W W 2269 2.454 6.492 5.323 0.1914 -0.0406 0.2161 + 2263W W 2270 1.370 1.476 4.422 -0.0468 -0.2221 0.1230 + 2264W W 2271 2.761 0.495 5.151 -0.0842 0.0585 0.4385 + 2265W W 2272 2.600 1.427 2.529 0.0776 -0.0667 -0.3996 + 2266W W 2273 5.927 1.092 5.437 0.0362 0.2110 0.3253 + 2267W W 2274 6.219 2.268 1.014 -0.1951 0.2924 0.2731 + 2268W W 2275 2.804 4.521 0.866 0.0185 0.1796 0.0387 + 2269W W 2276 6.736 4.639 4.051 0.4397 -0.1322 -0.0360 + 2270W W 2277 6.853 4.337 5.787 -0.1396 -0.0122 0.1900 + 2271W W 2278 4.681 4.524 4.136 0.2037 0.2489 0.0991 + 2272W W 2279 6.596 1.251 3.626 -0.1498 0.1027 -0.0736 + 2273W W 2280 5.942 3.569 2.218 -0.3669 -0.0427 -0.2169 + 2274W W 2281 1.741 3.917 4.843 0.3896 0.3423 -0.0788 + 2275W W 2282 3.110 2.136 1.198 0.3013 -0.1279 0.0060 + 2276W W 2283 6.190 0.919 6.585 -0.1227 0.0726 -0.2112 + 2277W W 2284 6.173 2.936 4.513 -0.1821 -0.2468 -0.1184 + 2278W W 2285 4.584 4.345 2.392 -0.0450 -0.1352 -0.0086 + 2279W W 2286 1.420 4.401 3.078 0.0559 0.0679 -0.2202 + 2280W W 2287 4.518 6.209 2.931 0.2278 -0.0229 0.1770 + 2281W W 2288 5.548 3.520 3.659 -0.2832 0.0623 -0.1207 + 2282W W 2289 2.052 4.582 6.102 0.0122 -0.0657 -0.2715 + 2283W W 2290 2.605 6.822 2.992 0.1501 -0.1451 0.1938 + 2284W W 2291 0.961 2.456 2.775 -0.0878 -0.3976 0.0474 + 2285W W 2292 6.121 3.108 2.231 -0.2287 0.0472 -0.0109 + 2286W W 2293 4.007 4.724 0.479 -0.1996 0.1608 0.2431 + 2287W W 2294 3.290 0.504 0.327 -0.1121 -0.0782 -0.0050 + 2288W W 2295 2.535 1.566 5.317 -0.2279 0.4401 0.0611 + 2289W W 2296 4.378 6.087 4.390 0.0273 -0.1060 -0.2463 + 2290W W 2297 3.238 6.273 1.185 -0.1784 -0.3671 0.1712 + 2291W W 2298 4.148 0.708 2.055 0.2914 -0.3495 -0.0912 + 2292W W 2299 4.393 1.285 2.912 0.0473 0.0512 -0.1845 + 2293W W 2300 2.200 4.786 5.484 0.0295 -0.2060 0.1305 + 2294W W 2301 4.811 1.409 4.073 -0.3137 0.0188 0.0279 + 2295W W 2302 1.768 6.018 2.367 -0.0325 0.2930 -0.0413 + 2296W W 2303 3.530 5.899 0.839 0.0021 0.1541 -0.4202 + 2297W W 2304 1.262 1.729 0.324 0.3255 0.2582 -0.0327 + 2298W W 2305 0.342 1.842 6.491 -0.2681 -0.1122 0.2299 + 2299W W 2306 4.577 4.932 0.755 0.1884 0.1463 -0.0121 + 2300W W 2307 5.854 3.828 5.833 0.1418 -0.0641 0.0450 + 2301W W 2308 4.478 6.060 0.133 0.0309 0.1098 -0.1255 + 2302W W 2309 2.102 4.713 2.217 0.0358 -0.2657 -0.0461 + 2303W W 2310 6.503 0.033 2.751 0.1081 -0.3834 0.1752 + 2304W W 2311 0.847 0.554 0.953 -0.1189 -0.0387 0.2172 + 2305W W 2312 2.667 2.082 5.361 -0.3100 0.0388 0.1513 + 2306W W 2313 4.109 0.910 2.770 -0.0006 0.1990 0.0017 + 2307W W 2314 4.220 0.635 6.540 -0.0336 0.0865 0.1033 + 2308W W 2315 5.334 4.334 6.578 0.0110 0.2375 -0.1657 + 2309W W 2316 4.619 4.112 4.463 0.2114 0.3181 0.1674 + 2310W W 2317 3.702 0.301 3.658 0.3728 0.0930 0.1833 + 2311W W 2318 4.599 2.067 0.311 0.4465 -0.1776 -0.1298 + 2312W W 2319 4.166 5.214 6.813 -0.1585 0.4272 0.2577 + 2313W W 2320 5.243 4.362 5.895 0.2185 0.2434 0.2533 + 2314W W 2321 5.124 2.290 3.900 -0.2361 0.0794 -0.0165 + 2315W W 2322 4.895 3.820 5.730 0.1334 -0.4207 -0.1141 + 2316W W 2323 4.060 2.295 0.810 0.0639 0.0701 -0.4428 + 2317W W 2324 0.653 3.195 1.338 0.0612 0.1127 0.0226 + 2318W W 2325 2.779 6.498 1.244 -0.4337 -0.1024 -0.1622 + 2319W W 2326 0.472 1.767 0.736 -0.0606 0.1316 -0.1572 + 2320W W 2327 4.179 2.381 1.297 -0.1172 -0.0361 0.0788 + 2321W W 2328 2.438 6.845 4.156 -0.0308 -0.1450 -0.2266 + 2322W W 2329 6.075 3.280 6.224 0.0414 -0.0663 -0.4091 + 2323W W 2330 1.610 1.829 6.191 0.1096 0.0546 0.0961 + 2324W W 2331 3.554 2.438 0.612 -0.0563 -0.0963 0.0225 + 2325W W 2332 3.182 4.641 5.001 0.2899 0.2028 0.1454 + 2326W W 2333 2.542 6.010 4.477 0.0254 0.0933 0.0354 + 2327W W 2334 6.120 6.208 1.088 0.0648 -0.1098 -0.1647 + 2328W W 2335 6.179 0.350 6.201 -0.0689 0.0810 0.1763 + 2329W W 2336 2.466 3.508 5.130 0.0062 0.1317 0.4313 + 2330W W 2337 4.378 1.354 6.639 0.0223 -0.1757 0.3044 + 2331W W 2338 1.643 6.786 0.512 0.0807 -0.0843 -0.1204 + 2332W W 2339 3.628 0.794 2.932 0.0310 0.3384 0.0374 + 2333W W 2340 3.766 2.996 6.659 0.0130 0.2757 0.1729 + 2334W W 2341 5.271 0.726 4.640 0.0049 -0.4622 0.0375 + 2335W W 2342 3.981 3.353 2.910 0.0178 -0.0175 -0.1869 + 2336W W 2343 1.761 5.707 6.500 -0.0641 -0.1235 -0.2877 + 2337W W 2344 6.302 3.451 0.280 -0.1235 0.0680 0.3923 + 2338W W 2345 6.621 0.343 4.432 -0.1834 0.1767 0.1294 + 2339W W 2346 5.079 0.356 1.003 0.0115 -0.0110 0.1192 + 2340W W 2347 0.885 3.588 3.713 -0.0692 -0.0246 -0.0461 + 2341W W 2348 2.287 5.106 3.367 -0.2629 0.0863 0.0101 + 2342W W 2349 0.672 4.987 6.691 -0.0826 -0.0461 0.1042 + 2343W W 2350 3.509 3.251 5.337 -0.0650 -0.2162 0.0912 + 2344W W 2351 6.825 1.915 5.657 -0.1296 -0.0580 -0.0396 + 2345W W 2352 4.611 4.439 6.313 0.2038 -0.0590 0.1411 + 2346W W 2353 2.159 6.828 0.542 0.1396 0.1235 0.2752 + 2347W W 2354 0.737 3.794 1.432 -0.1332 0.2118 0.3839 + 2348W W 2355 6.104 3.082 0.549 0.1465 -0.3165 0.2405 + 2349W W 2356 1.295 1.553 2.403 -0.0364 -0.2076 -0.3143 + 2350W W 2357 2.170 1.249 1.755 -0.2793 0.0492 0.2142 + 2351W W 2358 1.983 2.641 3.395 -0.1548 0.2326 0.0501 + 2352W W 2359 3.615 2.903 0.600 -0.0081 -0.1197 0.2286 + 2353W W 2360 6.621 0.566 2.173 -0.0142 0.3859 -0.0181 + 2354W W 2361 4.623 1.714 1.615 0.0085 0.0258 -0.0354 + 2355W W 2362 2.678 4.307 6.200 0.2048 0.1436 0.2999 + 2356W W 2363 2.000 3.476 1.762 0.2540 0.1386 0.1111 + 2357W W 2364 6.076 2.092 0.515 -0.0796 -0.1404 0.0985 + 2358W W 2365 4.417 2.986 5.287 -0.1340 -0.0536 0.1479 + 2359W W 2366 3.864 1.138 6.070 0.0027 0.0659 -0.0166 + 2360W W 2367 0.403 1.249 1.837 0.1463 0.0506 0.1816 + 2361W W 2368 3.382 1.831 3.009 0.4401 0.0541 0.0451 + 2362W W 2369 4.054 6.784 3.725 0.0406 -0.0470 -0.1073 + 2363W W 2370 6.525 6.404 5.665 0.0870 0.0876 -0.3260 + 2364W W 2371 1.358 2.416 5.029 -0.0884 -0.0089 0.1137 + 2365W W 2372 6.655 1.002 6.665 -0.2839 -0.0356 -0.3042 + 2366W W 2373 4.583 4.506 4.963 0.2239 -0.1833 0.2309 + 2367W W 2374 3.866 6.075 4.140 0.0100 -0.1184 -0.2315 + 2368W W 2375 3.109 4.940 0.734 0.0745 0.1278 0.1066 + 2369W W 2376 6.112 0.107 5.682 -0.0168 -0.1390 0.2781 + 2370W W 2377 2.968 5.856 3.643 0.0738 -0.1162 -0.2054 + 2371W W 2378 3.217 5.431 5.686 0.0535 0.1842 -0.0065 + 2372W W 2379 3.684 4.144 4.880 -0.0048 0.0105 0.0822 + 2373W W 2380 5.484 2.361 1.716 -0.2043 0.2854 -0.0297 + 2374W W 2381 1.715 0.664 4.570 0.1460 -0.0179 -0.0860 + 2375W W 2382 3.544 4.471 5.215 0.3676 -0.0541 -0.3083 + 2376W W 2383 0.924 2.653 0.656 -0.0896 0.0904 0.0365 + 2377W W 2384 5.466 1.119 1.275 0.2740 0.2208 0.0162 + 2378W W 2385 0.875 4.812 3.596 -0.3720 0.5052 -0.3093 + 2379W W 2386 1.484 6.473 5.621 -0.4995 -0.2411 0.2707 + 2380W W 2387 2.440 3.302 3.360 0.0250 -0.0228 0.1131 + 2381W W 2388 0.954 0.453 6.630 0.0280 -0.1347 0.2779 + 2382W W 2389 2.603 1.652 6.561 0.0271 -0.1986 -0.0164 + 2383W W 2390 6.086 1.624 0.471 -0.0142 0.1717 0.1426 + 2384W W 2391 1.712 1.865 1.300 -0.0453 -0.0648 -0.2431 + 2385W W 2392 3.224 4.789 4.291 -0.0031 -0.2151 -0.1779 + 2386W W 2393 3.781 3.830 2.090 -0.0376 0.2790 -0.0855 + 2387W W 2394 4.968 4.636 5.563 0.0162 0.0216 -0.3135 + 2388W W 2395 2.062 0.241 4.403 0.1133 0.1602 -0.0117 + 2389W W 2396 5.398 5.649 0.018 -0.1486 0.0562 0.0919 + 2390W W 2397 0.456 1.468 4.997 -0.1489 -0.3124 0.1687 + 2391W W 2398 4.786 1.585 2.756 0.1326 0.0849 0.0052 + 2392W W 2399 0.297 5.997 4.710 0.1354 0.1649 0.0062 + 2393W W 2400 1.756 0.347 3.066 -0.3672 0.0701 0.5453 + 2394W W 2401 1.831 3.399 4.930 -0.0078 -0.0084 -0.0389 + 2395W W 2402 2.095 6.816 2.832 0.0732 -0.3402 -0.0609 + 2396W W 2403 0.942 1.375 4.751 0.1516 0.3840 0.2016 + 2397W W 2404 3.400 3.162 2.752 0.1216 0.2611 0.3061 + 2398W W 2405 1.891 5.187 4.978 -0.1805 -0.2497 -0.0236 + 2399W W 2406 1.339 5.446 0.485 0.0429 0.3500 0.0831 + 2400W W 2407 0.079 0.037 5.060 -0.0477 0.0040 -0.1694 + 2401W W 2408 1.208 1.215 0.173 0.0120 0.0231 -0.0028 + 2402W W 2409 3.982 1.094 1.725 -0.1355 -0.0125 -0.2143 + 2403W W 2410 0.068 1.154 5.362 -0.2148 -0.1756 -0.1563 + 2404W W 2411 1.305 5.831 2.367 -0.3532 0.0840 0.1364 + 2405W W 2412 3.412 5.034 4.790 0.1407 -0.3050 -0.0241 + 2406W W 2413 3.907 5.886 4.637 -0.1396 -0.0392 0.0966 + 2407W W 2414 2.405 6.229 2.327 -0.2351 0.0079 -0.0759 + 2408W W 2415 2.205 2.079 1.419 -0.0079 0.1872 -0.2488 + 2409W W 2416 1.669 1.266 2.024 0.3691 -0.0926 0.2140 + 2410W W 2417 2.598 2.397 3.181 0.0828 0.0119 0.0210 + 2411W W 2418 4.726 1.332 0.854 0.0353 0.0827 0.0357 + 2412W W 2419 1.049 3.649 4.564 -0.0034 0.0016 -0.1436 + 2413W W 2420 1.854 6.590 6.095 0.1806 0.1950 -0.2427 + 2414W W 2421 0.194 1.397 0.563 -0.1891 0.0126 -0.2078 + 2415W W 2422 5.023 6.390 5.842 0.0162 -0.2771 0.1418 + 2416W W 2423 2.574 6.633 2.508 -0.2251 0.0517 -0.0680 + 2417W W 2424 1.819 5.003 5.900 0.0886 -0.0530 -0.3160 + 2418W W 2425 1.983 3.998 4.445 0.0942 0.3384 0.2785 + 2419W W 2426 5.487 4.353 2.108 -0.4293 0.1962 -0.3505 + 2420W W 2427 4.239 4.466 5.911 -0.0985 -0.3113 0.0372 + 2421W W 2428 2.151 4.879 3.791 0.0878 0.1591 -0.1898 + 2422W W 2429 1.198 1.250 5.597 -0.1349 -0.3759 0.1862 + 2423W W 2430 3.299 3.683 0.290 -0.0795 -0.0686 0.0639 + 2424W W 2431 0.541 4.343 4.438 -0.0935 -0.1407 -0.0383 + 2425W W 2432 5.256 2.729 1.957 0.1615 -0.0688 -0.1998 + 2426W W 2433 6.361 3.973 4.440 0.3241 0.0938 0.2057 + 2427W W 2434 4.850 6.084 6.214 -0.5285 -0.0665 -0.0239 + 2428W W 2435 1.112 5.517 2.733 0.1554 0.2389 0.2002 + 2429W W 2436 5.725 2.148 3.826 0.0655 -0.1976 -0.1390 + 2430W W 2437 4.599 3.610 6.059 -0.1572 0.0543 0.0279 + 2431W W 2438 0.584 1.152 0.844 -0.0632 -0.0847 -0.2118 + 2432W W 2439 2.997 1.030 0.128 -0.1752 0.1677 0.1833 + 2433W W 2440 4.725 0.966 4.477 -0.0854 -0.1121 -0.4141 + 2434W W 2441 4.906 3.683 2.589 0.0461 0.1815 -0.1198 + 2435W W 2442 2.911 6.847 2.202 0.3889 -0.1794 -0.1833 + 2436W W 2443 4.893 6.538 3.964 -0.1656 -0.0592 0.0675 + 2437W W 2444 1.500 6.246 6.455 0.0299 0.1580 -0.0578 + 2438W W 2445 1.768 3.504 3.122 0.1427 -0.2070 -0.2641 + 2439W W 2446 0.656 6.396 5.338 -0.1885 0.1353 0.1061 + 2440W W 2447 3.956 6.374 4.576 -0.1770 0.0759 0.1304 + 2441W W 2448 6.322 6.733 6.098 0.1276 0.0267 -0.0171 + 2442W W 2449 1.457 5.195 4.785 -0.0532 -0.0806 0.1801 + 2443W W 2450 5.318 3.809 4.602 -0.0272 -0.0470 -0.0650 + 2444W W 2451 4.006 3.563 3.483 0.0335 0.1880 0.0887 + 2445W W 2452 0.842 2.801 2.381 -0.1238 0.0516 0.0705 + 2446W W 2453 6.265 1.659 2.530 -0.1540 -0.3266 0.2293 + 2447W W 2454 1.952 6.466 2.494 -0.1159 -0.0646 -0.0538 + 2448W W 2455 5.358 2.259 5.740 -0.0826 -0.0443 0.1218 + 2449W W 2456 5.413 3.000 0.056 -0.2723 0.2978 0.1214 + 2450W W 2457 4.581 3.906 6.492 0.0302 -0.0734 0.1572 + 2451W W 2458 3.671 3.115 4.169 -0.3758 0.0886 -0.0218 + 2452W W 2459 1.967 2.351 6.737 -0.1849 -0.2739 -0.2024 + 2453W W 2460 3.320 1.618 1.311 -0.1122 0.0890 0.1233 + 2454W W 2461 1.851 1.437 0.903 0.3066 -0.0853 -0.1025 + 2455W W 2462 2.823 3.784 0.027 0.1493 -0.3307 -0.0316 + 2456W W 2463 2.813 2.265 4.840 -0.2967 -0.0747 0.0645 + 2457W W 2464 5.955 3.559 3.939 -0.2612 -0.1034 -0.0424 + 2458W W 2465 4.153 3.176 4.477 -0.0007 0.0489 0.2117 + 2459W W 2466 2.416 2.375 5.067 0.0572 -0.0734 -0.4095 + 2460W W 2467 2.343 2.151 1.891 -0.3374 0.1402 0.0593 + 2461W W 2468 6.475 6.674 4.437 -0.0900 0.1550 0.1203 + 2462W W 2469 3.845 5.810 5.126 -0.2731 -0.0623 0.3900 + 2463W W 2470 4.563 5.491 1.001 0.2974 0.0630 0.2978 + 2464W W 2471 6.018 1.513 2.050 -0.0521 0.2572 0.1988 + 2465W W 2472 3.973 3.036 6.046 -0.1609 0.0796 0.0611 + 2466W W 2473 3.454 2.870 3.212 0.0207 -0.0499 -0.1090 + 2467W W 2474 0.125 3.098 6.412 0.1034 0.1457 -0.0228 + 2468W W 2475 6.352 5.021 5.425 0.0995 0.0902 0.1375 + 2469W W 2476 0.677 4.330 1.062 0.3630 -0.0670 -0.0181 + 2470W W 2477 2.627 4.006 2.738 0.2811 -0.0885 -0.0683 + 2471W W 2478 0.787 3.794 6.027 -0.0280 -0.1446 0.1370 + 2472W W 2479 4.498 1.762 1.090 -0.2452 0.0584 0.1575 + 2473W W 2480 0.290 2.152 1.747 0.0670 -0.1488 -0.1167 + 2474W W 2481 6.015 6.148 6.129 -0.0252 0.1570 0.1635 + 2475W W 2482 2.054 2.662 5.824 0.0805 -0.3574 -0.0398 + 2476W W 2483 3.958 5.517 2.642 0.1120 0.0537 0.1803 + 2477W W 2484 0.616 6.706 3.587 -0.0100 0.4541 0.3946 + 2478W W 2485 3.453 2.051 4.421 -0.1965 0.2205 0.6202 + 2479W W 2486 3.538 0.388 3.188 0.6762 0.0246 -0.2820 + 2480W W 2487 1.082 0.874 2.700 -0.0864 0.3632 -0.2889 + 2481W W 2488 0.357 2.305 4.738 0.2601 0.1797 -0.1119 + 2482W W 2489 2.420 0.980 6.312 -0.2224 -0.5427 0.0444 + 2483W W 2490 5.174 4.235 3.169 0.4004 0.1830 0.0590 + 2484W W 2491 2.102 5.746 5.625 -0.0396 -0.2359 -0.1963 + 2485W W 2492 6.523 1.776 2.930 -0.3163 -0.1888 -0.1381 + 2486W W 2493 5.207 5.606 0.879 0.0856 0.1608 0.4051 + 2487W W 2494 4.816 6.756 2.718 0.1099 0.1941 -0.1470 + 2488W W 2495 3.431 2.857 2.286 -0.0555 -0.0121 -0.3059 + 2489W W 2496 1.431 4.965 0.350 0.0137 0.3795 -0.0567 + 2490W W 2497 0.831 0.841 0.098 0.0368 -0.2798 0.2215 + 2491W W 2498 6.413 3.178 6.706 0.0720 -0.2747 0.0063 + 2492W W 2499 5.677 6.160 3.976 0.0168 0.3179 -0.0842 + 2493W W 2500 1.463 1.849 6.701 0.0944 -0.1765 0.0370 + 2494W W 2501 2.297 0.418 1.258 0.3147 -0.2553 0.2347 + 2495W W 2502 4.921 3.252 0.859 -0.0166 -0.0579 -0.0547 + 2496W W 2503 2.875 3.037 2.585 -0.1887 0.0381 -0.3140 + 2497W W 2504 4.628 6.852 1.118 -0.0665 -0.2531 0.1420 + 2498W W 2505 2.687 5.541 3.374 -0.1119 0.3483 0.2637 + 2499W W 2506 0.624 6.682 0.205 0.0739 0.0933 -0.0441 + 2500W W 2507 4.102 6.763 5.863 0.2027 -0.0962 -0.1748 + 2501W W 2508 4.553 0.911 6.744 -0.1150 0.0621 -0.0215 + 2502W W 2509 5.500 4.480 2.746 0.0383 -0.0433 -0.0307 + 2503W W 2510 4.159 5.673 4.265 0.1713 -0.2953 0.1395 + 2504W W 2511 3.146 4.066 2.632 0.0802 0.0063 0.1554 + 2505W W 2512 0.402 6.788 6.196 -0.0053 -0.0911 -0.0500 + 2506W W 2513 6.206 6.510 0.700 -0.3345 -0.2254 -0.1897 + 2507W W 2514 3.447 2.809 3.778 -0.1322 -0.1238 0.2206 + 2508W W 2515 0.954 5.345 0.176 0.1344 -0.2392 -0.0952 + 2509W W 2516 4.253 0.876 4.743 -0.2017 -0.0138 0.3136 + 2510W W 2517 0.338 4.225 0.579 0.1947 -0.2607 -0.2718 + 2511W W 2518 6.075 4.597 5.329 -0.0554 0.2596 0.0436 + 2512W W 2519 2.422 2.828 6.152 0.1990 0.2851 -0.1551 + 2513W W 2520 2.433 5.798 1.560 -0.0701 -0.0978 0.0396 + 2514W W 2521 3.643 3.671 1.105 -0.0573 0.1650 -0.0333 + 2515W W 2522 3.001 5.803 6.008 -0.1513 0.0498 0.0362 + 2516W W 2523 2.577 6.288 4.858 -0.0687 0.0392 -0.2845 + 2517W W 2524 4.161 3.972 1.864 -0.1357 -0.0407 -0.0190 + 2518W W 2525 4.077 0.149 0.345 0.0840 -0.2931 0.0844 + 2519W W 2526 2.149 1.251 2.242 0.0678 0.3100 -0.3364 + 2520W W 2527 3.749 0.777 2.444 0.0834 -0.0718 -0.0723 + 2521W W 2528 6.206 2.563 2.432 0.2837 0.2480 -0.1507 + 2522W W 2529 3.098 4.587 1.300 0.2338 0.0637 -0.0731 + 2523W W 2530 6.828 3.887 6.032 0.3476 -0.3603 -0.3397 + 2524W W 2531 0.094 6.638 2.756 0.0080 -0.0290 -0.0642 + 2525W W 2532 6.757 1.951 1.346 0.2612 -0.0717 -0.0865 + 2526W W 2533 3.189 2.427 6.156 -0.0315 0.3173 -0.0503 + 2527W W 2534 0.111 6.765 1.072 -0.0459 0.0144 0.1478 + 2528W W 2535 1.603 6.416 0.815 -0.0705 0.2559 0.3015 + 2529W W 2536 1.168 4.044 3.956 0.0748 -0.2159 0.0421 + 2530W W 2537 0.012 2.733 0.736 -0.1441 -0.5794 0.0746 + 2531W W 2538 6.634 1.299 6.167 -0.1157 0.0152 -0.2662 + 2532W W 2539 5.358 3.384 5.700 0.1535 -0.0928 -0.1171 + 2533W W 2540 2.322 2.940 2.530 -0.0289 0.1671 0.1399 + 2534W W 2541 1.418 1.971 4.785 -0.0556 -0.2031 -0.1073 + 2535W W 2542 0.419 5.123 2.119 -0.0273 -0.3166 -0.0446 + 2536W W 2543 3.278 5.777 1.375 -0.0889 0.1372 -0.1485 + 2537W W 2544 4.972 5.418 0.021 0.2720 0.0608 0.4090 + 2538W W 2545 5.943 0.039 0.730 -0.1179 -0.0499 -0.2624 + 2539W W 2546 5.418 3.408 0.636 -0.0239 0.0486 0.0170 + 2540W W 2547 5.298 4.212 5.364 -0.0208 0.0808 0.0057 + 2541W W 2548 3.622 1.688 5.216 -0.1590 -0.2820 -0.3444 + 2542W W 2549 5.429 1.969 5.099 -0.0982 0.0273 0.0164 + 2543W W 2550 0.758 2.014 3.449 0.0281 -0.3240 0.2006 + 2544W W 2551 1.068 3.131 2.843 -0.1533 0.0842 0.4765 + 2545W W 2552 4.670 6.187 3.693 0.3365 -0.0670 -0.0778 + 2546W W 2553 0.725 5.136 2.917 -0.4465 -0.2249 -0.2528 + 2547W W 2554 2.803 6.670 1.758 -0.2320 -0.2347 -0.0751 + 2548W W 2555 3.406 3.891 3.990 0.0184 0.0387 0.0344 + 2549W W 2556 1.437 1.210 1.113 0.4788 -0.1721 -0.1012 + 2550W W 2557 0.587 0.964 1.454 -0.0097 0.1667 -0.0858 + 2551W W 2558 5.305 1.297 0.731 0.2495 0.0417 0.0704 + 2552W W 2559 5.742 3.682 0.977 0.0166 0.0708 -0.2734 + 2553W W 2560 6.312 1.653 1.680 0.0538 -0.1719 0.1113 + 2554W W 2561 1.090 1.997 4.463 -0.0245 0.1515 0.3797 + 2555W W 2562 3.612 1.712 3.496 -0.2800 0.2849 -0.0367 + 2556W W 2563 2.891 1.728 5.744 0.2244 -0.0645 0.0859 + 2557W W 2564 0.380 5.836 6.097 0.4192 0.0701 0.1473 + 2558W W 2565 0.549 3.309 3.941 0.2186 0.1911 -0.1212 + 2559W W 2566 3.058 2.303 0.655 -0.2265 0.1895 -0.2562 + 2560W W 2567 6.661 2.556 1.139 -0.2252 0.1961 -0.2190 + 2561W W 2568 0.447 2.088 5.597 -0.0579 -0.0468 0.0213 + 2562W W 2569 1.002 6.593 5.690 -0.0373 0.1654 0.2596 + 2563W W 2570 0.341 1.255 6.312 -0.2185 0.2014 -0.1757 + 2564W W 2571 5.157 4.329 0.215 0.0097 0.1347 0.1287 + 2565W W 2572 6.077 3.672 1.353 0.0535 0.0734 0.0499 + 2566W W 2573 5.384 3.423 1.837 -0.0473 0.2399 0.1563 + 2567W W 2574 0.501 6.744 5.690 0.1120 0.0058 0.0659 + 2568W W 2575 2.750 2.106 4.253 -0.0876 -0.1204 0.1977 + 2569W W 2576 1.592 5.943 5.595 -0.0455 0.0795 -0.1164 + 2570W W 2577 3.196 2.041 1.689 0.0110 -0.0828 -0.3061 + 2571W W 2578 5.482 0.791 5.580 0.1319 -0.0583 0.1079 + 2572W W 2579 0.878 0.300 3.423 0.0598 0.2071 0.2000 + 2573W W 2580 1.638 2.417 4.457 -0.0251 -0.1354 -0.0341 + 2574W W 2581 0.610 4.635 0.666 -0.1179 0.2311 -0.0946 + 2575W W 2582 6.208 2.322 6.130 0.1352 -0.1190 0.3178 + 2576W W 2583 6.047 4.807 0.494 -0.5204 -0.1129 0.2007 + 2577W W 2584 2.657 0.519 6.305 -0.0924 0.3246 -0.0247 + 2578W W 2585 0.049 2.170 0.869 0.1496 0.0237 0.0567 + 2579W W 2586 1.589 2.652 1.992 0.2990 0.2084 -0.0216 + 2580W W 2587 4.729 4.435 1.512 -0.1152 0.4504 -0.1264 + 2581W W 2588 0.476 4.810 4.755 0.2289 -0.1232 0.2967 + 2582W W 2589 4.002 2.228 4.598 -0.0130 -0.0507 -0.0101 + 2583W W 2590 1.726 3.155 6.677 -0.0106 -0.1531 -0.1093 + 2584W W 2591 4.011 5.067 3.079 0.0598 0.0498 0.2976 + 2585W W 2592 6.789 6.593 1.531 0.2460 -0.0127 -0.0738 + 2586W W 2593 4.414 3.095 0.980 -0.1313 -0.0798 0.3176 + 2587W W 2594 3.453 2.864 4.986 -0.0306 0.0290 -0.3064 + 2588W W 2595 6.238 0.890 3.619 0.0542 0.2020 -0.1827 + 2589W W 2596 4.131 5.837 5.626 0.3735 -0.1173 0.1712 + 2590W W 2597 3.100 1.357 4.105 0.0954 -0.0736 -0.1296 + 2591W W 2598 3.603 1.220 3.639 -0.1288 -0.1789 -0.0329 + 2592W W 2599 2.046 4.245 1.992 0.0179 -0.2525 0.2795 + 2593W W 2600 4.814 1.731 3.654 -0.0302 -0.0511 0.1822 + 2594W W 2601 6.405 0.843 4.523 0.0412 0.1840 -0.1809 + 2595W W 2602 2.827 0.648 1.381 0.1446 -0.4442 0.1017 + 2596W W 2603 2.522 4.622 4.741 -0.0307 0.1200 -0.0735 + 2597W W 2604 0.120 3.358 2.589 0.2180 0.3112 0.0193 + 2598W W 2605 1.159 3.260 5.662 0.0825 0.0789 -0.0074 + 2599W W 2606 1.769 1.382 3.700 0.3504 -0.0523 0.2786 + 2600W W 2607 0.901 5.470 5.215 0.5172 0.0088 -0.0548 + 2601W W 2608 5.072 3.065 3.206 -0.0968 -0.0328 0.1983 + 2602W W 2609 0.613 6.363 4.409 0.2237 0.1576 -0.0538 + 2603W W 2610 4.793 0.604 4.794 -0.2723 0.0579 0.1317 + 2604W W 2611 5.719 4.883 4.059 0.1306 -0.2419 0.0497 + 2605W W 2612 3.196 2.389 5.090 -0.6968 -0.0425 -0.1311 + 2606W W 2613 3.401 6.807 2.348 0.1790 0.0805 0.3097 + 2607W W 2614 3.679 5.145 6.509 0.1961 -0.0886 0.0199 + 2608W W 2615 2.464 1.703 4.483 0.0781 -0.0912 0.1501 + 2609W W 2616 0.170 3.752 0.442 -0.0889 -0.1607 -0.0825 + 2610W W 2617 1.006 3.420 0.145 -0.1386 0.0073 -0.1738 + 2611W W 2618 6.132 2.457 4.769 -0.0629 -0.1902 0.0807 + 2612W W 2619 4.852 3.572 3.061 -0.0243 0.1288 0.1485 + 2613W W 2620 4.239 2.565 4.354 0.0862 -0.1133 -0.0360 + 2614W W 2621 6.461 1.494 6.718 -0.0167 0.3039 -0.0803 + 2615W W 2622 4.483 2.239 6.747 0.0455 0.0479 -0.1841 + 2616W W 2623 1.412 2.607 6.721 -0.3323 -0.1377 -0.2464 + 2617W W 2624 2.573 3.096 2.021 0.0314 0.1230 0.0103 + 2618W W 2625 6.528 2.996 0.289 -0.1759 0.3598 0.3238 + 2619W W 2626 2.600 3.181 4.702 -0.0466 0.0937 -0.2787 + 2620W W 2627 6.623 2.119 4.349 -0.2541 -0.1665 -0.3180 + 2621W W 2628 3.335 4.990 5.395 0.0679 0.0105 -0.1025 + 2622W W 2629 0.907 0.347 4.729 -0.2323 -0.3074 0.1506 + 2623W W 2630 0.283 6.640 1.923 -0.2199 -0.1431 0.3175 + 2624W W 2631 1.334 0.162 2.086 -0.2188 -0.0513 0.0688 + 2625W W 2632 2.958 3.941 4.377 -0.1279 -0.3780 0.0402 + 2626W W 2633 2.910 0.832 4.807 0.1043 0.2356 0.2443 + 2627W W 2634 1.336 0.874 6.417 0.1470 -0.0681 -0.0046 + 2628W W 2635 0.454 1.099 2.328 -0.2015 0.2534 -0.3788 + 2629W W 2636 4.893 5.521 1.447 0.2545 -0.0015 0.2451 + 2630W W 2637 6.539 3.727 4.007 0.2003 0.0800 0.0205 + 2631W W 2638 4.878 1.098 2.998 0.2683 -0.0386 0.3002 + 2632W W 2639 0.839 1.450 2.135 -0.1910 -0.2247 0.1075 + 2633W W 2640 2.034 5.491 6.106 0.0157 0.1840 0.1370 + 2634W W 2641 3.799 2.502 5.309 0.1170 -0.1076 -0.1029 + 2635W W 2642 6.701 2.727 6.744 -0.2245 -0.2030 0.0907 + 2636W W 2643 3.062 3.262 6.012 0.2159 0.1198 0.0213 + 2637W W 2644 4.449 0.872 0.612 -0.3139 -0.0040 0.0252 + 2638W W 2645 6.507 4.349 1.150 0.1749 0.2130 0.1274 + 2639W W 2646 5.499 3.797 1.418 -0.0162 -0.0109 -0.0224 + 2640W W 2647 4.858 2.499 0.540 0.2767 -0.1432 -0.0946 + 2641W W 2648 6.769 1.094 0.296 0.2080 -0.1137 -0.4886 + 2642W W 2649 1.220 6.061 0.824 -0.1054 -0.0941 0.0896 + 2643W W 2650 6.024 1.102 4.955 -0.1142 -0.2002 0.3691 + 2644W W 2651 3.504 3.015 1.081 -0.2982 -0.0638 0.3201 + 2645W W 2652 5.197 2.554 0.180 0.2887 -0.1605 0.0205 + 2646W W 2653 5.426 1.289 6.207 0.1059 0.0698 -0.1368 + 2647W W 2654 6.254 3.614 5.310 0.0555 0.0077 0.0050 + 2648W W 2655 0.382 0.531 3.249 -0.0202 -0.2379 -0.2573 + 2649W W 2656 1.950 0.879 4.993 0.1387 -0.0116 0.1326 + 2650W W 2657 2.534 2.301 5.928 -0.0099 0.1915 0.1975 + 2651W W 2658 6.383 3.958 0.352 -0.0565 -0.0171 0.2276 + 2652W W 2659 2.481 2.990 4.293 0.1070 0.0998 -0.1815 + 2653W W 2660 6.355 2.554 0.617 -0.0359 0.0787 -0.2010 + 2654W W 2661 0.374 2.519 2.565 -0.3189 0.1057 0.0642 + 2655W W 2662 3.711 0.683 6.363 0.1031 0.1496 0.2220 + 2656W W 2663 0.756 6.416 6.337 -0.1224 -0.2168 -0.0643 + 2657W W 2664 5.452 1.116 2.274 0.3198 -0.2537 0.0607 + 2658W W 2665 2.248 4.217 4.831 -0.1237 -0.0180 -0.1324 + 2659W W 2666 2.850 3.688 0.491 -0.0173 -0.2209 -0.4030 + 2660W W 2667 5.821 2.057 2.372 -0.2564 0.4895 0.3208 + 2661W W 2668 4.672 3.105 6.185 0.3163 -0.1222 -0.1703 + 2662W W 2669 1.608 3.420 6.227 0.0847 -0.0779 -0.0995 + 2663W W 2670 2.514 1.599 2.064 -0.0626 0.3450 -0.0740 + 2664W W 2671 4.421 6.773 0.703 -0.0335 0.2171 0.0429 + 2665W W 2672 5.288 3.415 6.581 0.0741 0.0359 0.1059 + 2666W W 2673 1.355 5.768 6.076 -0.2061 -0.0836 0.1534 + 2667W W 2674 4.563 0.527 6.180 -0.2864 -0.1544 0.0545 + 2668W W 2675 4.655 2.539 5.132 -0.2780 -0.2033 0.1557 + 2669W W 2676 5.179 3.422 1.284 0.0144 0.1621 -0.0302 + 2670W W 2677 3.463 6.458 2.920 0.3722 0.2591 0.5413 + 2671W W 2678 5.578 1.351 5.630 0.3871 0.2899 0.1204 + 2672W W 2679 3.444 5.422 6.110 0.0932 0.0419 0.1162 + 2673W W 2680 5.958 4.855 1.943 0.0459 0.2089 0.3111 + 2674W W 2681 6.771 4.127 4.212 -0.0748 -0.2488 -0.1921 + 2675W W 2682 3.794 0.321 2.412 0.1214 0.0783 -0.1844 + 2676W W 2683 4.751 3.641 1.142 -0.2706 -0.1782 0.0603 + 2677W W 2684 4.818 5.838 6.659 0.2340 0.0030 -0.0413 + 2678W W 2685 0.459 0.065 3.042 -0.0222 -0.0792 0.2020 + 2679W W 2686 5.032 3.490 3.561 0.1770 0.2211 -0.1108 + 2680W W 2687 6.181 3.414 4.379 0.0394 0.0055 -0.0222 + 2681W W 2688 5.685 4.304 0.029 -0.0146 -0.1528 -0.1842 + 2682W W 2689 5.308 6.315 1.428 -0.1009 -0.0933 -0.1036 + 2683W W 2690 3.546 2.578 2.772 0.0696 -0.1181 -0.0339 + 2684W W 2691 0.849 4.799 1.070 0.0255 -0.4389 0.4262 + 2685W W 2692 2.806 2.860 6.826 -0.1467 0.2372 -0.2163 + 2686W W 2693 3.161 2.313 4.015 -0.5682 0.2570 0.0061 + 2687W W 2694 1.955 1.097 4.491 -0.2524 -0.2735 0.1762 + 2688W W 2695 0.485 0.033 1.520 0.2282 0.0970 -0.0314 + 2689W W 2696 0.531 0.211 3.953 0.1373 -0.0318 0.1935 + 2690W W 2697 2.818 3.653 1.065 -0.1807 0.2447 -0.2448 + 2691W W 2698 5.707 3.343 1.433 -0.1670 -0.0935 0.0519 + 2692W W 2699 6.606 0.655 4.026 -0.0801 0.1854 0.0575 + 2693W W 2700 6.573 1.203 4.149 0.1100 0.0042 -0.0778 + 2694W W 2701 6.420 0.823 6.145 -0.1045 -0.0272 -0.0958 + 2695W W 2702 1.048 5.973 1.363 -0.0304 -0.2457 0.0535 + 2696W W 2703 1.528 4.309 1.440 0.3895 -0.3613 -0.1011 + 2697W W 2704 2.350 4.015 1.670 -0.1132 0.2028 0.1334 + 2698W W 2705 4.812 1.911 4.112 -0.2072 -0.2805 0.0912 + 2699W W 2706 0.972 0.124 1.147 -0.2538 0.0397 0.0581 + 2700W W 2707 1.525 3.455 0.600 -0.1575 -0.2820 0.1895 + 2701W W 2708 1.975 6.201 6.625 0.0036 0.1664 -0.1642 + 2702W W 2709 4.301 3.342 1.379 -0.1293 -0.1352 -0.2467 + 2703W W 2710 3.671 2.397 6.009 0.0508 0.0352 0.0895 + 2704W W 2711 5.800 2.764 5.035 -0.1177 -0.1528 0.0000 + 2705W W 2712 6.639 3.898 1.301 0.0357 0.3257 -0.2098 + 6.85823 6.85823 6.85823 From 1ccaba6d73f386eabab8202e12dac184db7de683 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Fri, 18 Aug 2023 19:07:23 +0100 Subject: [PATCH 05/49] Use OOP forcefields --- mdpow/equil.py | 70 +++---- mdpow/forcefields.py | 306 +++++++++++++++++++++--------- mdpow/templates/system.top | 14 +- mdpow/templates/system_octwet.top | 16 +- mdpow/tests/test_forcefields.py | 2 +- 5 files changed, 263 insertions(+), 145 deletions(-) diff --git a/mdpow/equil.py b/mdpow/equil.py index d1ac36ff..6a18de9c 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -29,9 +29,12 @@ .. autodata:: DIST """ import pickle +import re import os, errno import shutil +from string import Template +from typing import Optional import MDAnalysis as mda @@ -139,7 +142,9 @@ class Simulation(Journalled): "energy_minimize": "em_opls.mdp", } - def __init__(self, molecule=None, **kwargs): + def __init__( + self, molecule=None, ff_class: Optional[forcefields.Forcefield] = None, **kwargs + ): """Set up Simulation instance. The *molecule* of the compound molecule should be supplied. Existing files @@ -155,8 +160,11 @@ def __init__(self, molecule=None, **kwargs): :meth:`~mdpow.equil.Simulation.save`. *dirname* base directory; all other directories are created under it + *ff_class* + A :class:`mdpow.forcefields.Forcefield` instance. *forcefield* - 'OPLS-AA' or 'CHARMM' or 'AMBER' + A string representation of the forcefield, when using one of the defaults: + 'OPLS-AA' or 'CHARMM' or 'AMBER'. Not needed when :arg:`ff_class` is specified. *solvent* 'water' or 'octanol' or 'cyclohexane' or 'wetoctanol' or 'toluene' *solventmodel* @@ -180,7 +188,17 @@ def __init__(self, molecule=None, **kwargs): filename = kwargs.pop("filename", None) dirname = kwargs.pop("dirname", self.dirname_default) - forcefield = kwargs.pop("forcefield", "OPLS-AA") + if ff_class is not None: + assert isinstance(ff_class, forcefields.Forcefield) + forcefield: forcefields.Forcefield = ff_class + else: + forcefield_name = kwargs.pop("forcefield", "OPLS-AA") + try: + forcefield = forcefields.ALL_FORCEFIELDS[forcefield_name] + except KeyError: + raise ValueError( + f"No forcefield called `{forcefield_name}` is implemented. Please amend the `mdpow.forcefields.ALL_FORCEFIELDS` dictionary if you think it should be." + ) solvent = kwargs.pop("solvent", self.solvent_default) # mdp files --- should get values from default runinput.cfg # None values in the kwarg mdp dict are ignored @@ -350,7 +368,6 @@ def topology(self, itp="drug.itp", prm=None, **kwargs): dirname = kwargs.pop("dirname", self.BASEDIR("top")) self.dirs.topology = realpath(dirname) - setting = forcefields.get_ff_paths(self.forcefield) template = forcefields.get_top_template(self.solvent_type) top_template = config.get_template(kwargs.pop("top_template", template)) @@ -367,40 +384,23 @@ def topology(self, itp="drug.itp", prm=None, **kwargs): prm_kw = '#include "{}"'.format(_prm) with in_dir(dirname): + with open(top_template, "r") as f: + top_string_template = Template(f.read()) + top_string_formatted = top_string_template.substitute( + forcefield_itp=self.forcefield.forcefield_dir / "forcefield.itp", + prm_line=f'#include "{prm_kw}"' if prm_kw else "", + compound_itp=_itp, + solvent_itp=self.forcefield.forcefield_dir / self.solvent.itp, + ions_itp=self.forcefield.ions_itp, + water_itp=self.forcefield.default_water_itp, + compound_name=self.molecule, + solvent=self.solvent_type, + ) + with open(topol, "w") as f: + f.write(top_string_formatted) shutil.copy(itp, _itp) if prm is not None: shutil.copy(prm, _prm) - gromacs.cbook.edit_txt( - top_template, - [ - ( - r'#include +"oplsaa\.ff/forcefield\.itp"', - r"oplsaa\.ff/", - setting[0], - ), - (r'#include +"compound\.itp"', r"compound\.itp", _itp), - ( - r'#include +"oplsaa\.ff/tip4p\.itp"', - r"oplsaa\.ff/tip4p\.itp", - setting[0] + self.solvent.itp, - ), - ( - r'#include +"oplsaa\.ff/ions_opls\.itp"', - r"oplsaa\.ff/ions_opls\.itp", - setting[1], - ), - ( - r'#include +"compound\.prm"', - r'#include +"compound\.prm"', - prm_kw, - ), - (r'#include +"water\.itp"', r"water\.itp", setting[2]), - (r"Compound", "solvent", self.solvent_type), - (r"Compound", "DRUG", self.molecule), - (r"DRUG\s*1", "DRUG", self.molecule), - ], - newname=topol, - ) logger.info( "[%(dirname)s] Created topology %(topol)r that includes %(_itp)r", vars() ) diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 348944da..4d098ebe 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -55,12 +55,18 @@ """ import os +from dataclasses import dataclass from collections import defaultdict +from pathlib import Path +from typing import Dict, List, Union import logging logger = logging.getLogger("mdpow.forecefields") +HERE = Path(__file__).parent +TOP_DIR = HERE / "top" + #: Default force field. At the moment, OPLS-AA, CHARMM/CGENFF, and AMBER/GAFF #: are directly supported. However, it is not recommended to change the #: default here as this behavior is not tested. @@ -130,9 +136,10 @@ def __repr__(self): ) -def _create_water_models(watermodelsdat): +def _create_water_models(watermodelsdat: Path) -> Dict[str, GromacsSolventModel]: models = {} - for line in GMX_WATERMODELS_DAT.split("\n"): + data = watermodelsdat.read_text() + for line in data.split("\n"): line = line.strip() if not line or line.startswith("#"): continue @@ -164,7 +171,56 @@ def _create_water_models(watermodelsdat): #: model available under the force field directory. The keys are the water model #: identifiers. #: For OPLS-AA the following ones are available. -GROMACS_WATER_MODELS = _create_water_models(GMX_WATERMODELS_DAT) +GROMACS_WATER_MODELS: Dict[str, GromacsSolventModel] = { + "tip4p": GromacsSolventModel( + "tip4p", + name="TIP4P", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip4p"], + description="TIP 4-point, recommended", + ), + "tip3p": GromacsSolventModel( + "tip3p", + name="TIP3P", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip3p"], + description="TIP 3-point", + ), + "tip5p": GromacsSolventModel( + "tip5p", + name="TIP5P", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip5p"], + description="TIP 5-point", + ), + "spc": GromacsSolventModel( + "spc", + name="SPC", + coordinates=SPECIAL_WATER_COORDINATE_FILES["spc"], + description="simple point charge", + ), + "spce": GromacsSolventModel( + "spce", + name="SPC/E", + coordinates=SPECIAL_WATER_COORDINATE_FILES["spce"], + description="extended simple point charge", + ), + "m24": GromacsSolventModel( + "m24", + name="M24", + coordinates=SPECIAL_WATER_COORDINATE_FILES["m24"], + description="TIP 3-point with modified LJ (M24)", + ), + "tip4pd": GromacsSolventModel( + "tip4pd", + name="TIP4P-D", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip4pd"], + description="TIP 4-point with modified dispersion (TIP4P-D)", + ), + "tip4pew": GromacsSolventModel( + "tip4pew", + name="TIP4PEW", + coordinates=SPECIAL_WATER_COORDINATE_FILES["tip4pew"], + description="TIP 4-point modified for use with Ewald techniques (TIP4PEW)", + ), +} def get_water_model(watermodel=DEFAULT_WATER_MODEL): @@ -180,78 +236,147 @@ def get_water_model(watermodel=DEFAULT_WATER_MODEL): raise ValueError(msg) +@dataclass +class Forcefield: + """Contains information about files corresponding to a forcefield.""" + + name: str + solvent_models: Dict[str, GromacsSolventModel] + forcefield_dir: Path + ions_itp: Path + default_water_itp: Path + + def __post_init__(self): + """Check that the provided paths exist and populate the :attr:`water_models`.""" + for path_ in self.ff_paths: + if not path_.exists(): + raise ValueError(f"Could not find required forcefield files: {path_}") + + self.water_models: Dict[str, GromacsSolventModel] = _create_water_models( + self.forcefield_dir / "watermodels.dat" + ) + + @property + def ff_paths(self) -> List[Path]: + """Get the path to the forcefield directory and the ITP files for the ions and default water model.""" + return [self.forcefield_dir, self.ions_itp, self.default_water_itp] + + def __repr__(self) -> str: + """Get the name of the force field.""" + return self.name + + #: Other solvents (not water, see :data:`GROMACS_WATER_MODELS` for those). -new_octanol = """Zangi R (2018) Refinement of the OPLSAA force-field - for liquid alcohols.; ACS Omega 3(12):18089-18099. - doi: 10.1021/acsomega.8b03132""" +NEW_OCTANOL_DESC = "Zangi R (2018) Refinement of the OPLSAA force-field for liquid alcohols.; ACS Omega 3(12):18089-18099. doi: 10.1021/acsomega.8b03132" -OPLS_SOLVENT_MODELS = { - "octanol": GromacsSolventModel( - identifier="octanol", itp="1oct.itp", coordinates="1oct.gro" - ), - "octanolnew": GromacsSolventModel( - identifier="octanol", - itp="1octnew.itp", - coordinates="1oct.gro", - description=new_octanol, - ), - "cyclohexane": GromacsSolventModel( - identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo.gro" - ), - "wetoctanol": GromacsSolventModel( - identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet.gro" - ), - "wetoctanolnew": GromacsSolventModel( - identifier="wetoctanol", - itp="1octwetnew.itp", - coordinates="1octwet.gro", - description=new_octanol, - ), - "toluene": GromacsSolventModel( - identifier="toluene", itp="1tol.itp", coordinates="1tol_oplsaa.gro" - ), -} -CHARMM_SOLVENT_MODELS = { - "octanol": GromacsSolventModel( - identifier="octanol", itp="1oct.itp", coordinates="1oct_charmm.gro" - ), - "wetoctanol": GromacsSolventModel( - identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_charmm.gro" - ), - "cyclohexane": GromacsSolventModel( - identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_charmm.gro" - ), - "toluene": GromacsSolventModel( - identifier="toluene", itp="1tol.itp", coordinates="1tol_charmm.gro" - ), -} +#: See the file ``top/oplsaa.ff/watermodels.dat`` for a description of +#: available water models that are bundled with MDPOW. -AMBER_SOLVENT_MODELS = { - "octanol": GromacsSolventModel( - identifier="octanol", itp="1oct.itp", coordinates="1oct_amber.gro" - ), - "wetoctanol": GromacsSolventModel( - identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_amber.gro" - ), - "cyclohexane": GromacsSolventModel( - identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_amber.gro" - ), - "toluene": GromacsSolventModel( - identifier="toluene", itp="1tol.itp", coordinates="1tol_amber.gro" - ), +OPLS_AA_FF_DIR = TOP_DIR / "oplsaa.ff" +OPLS_AA = Forcefield( + "OPLS-AA", + { + "octanol": GromacsSolventModel( + identifier="octanol", itp="1oct.itp", coordinates="1oct.gro" + ), + "octanolnew": GromacsSolventModel( + identifier="octanol", + itp="1octnew.itp", + coordinates="1oct.gro", + description=NEW_OCTANOL_DESC, + ), + "cyclohexane": GromacsSolventModel( + identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo.gro" + ), + "wetoctanol": GromacsSolventModel( + identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet.gro" + ), + "wetoctanolnew": GromacsSolventModel( + identifier="wetoctanol", + itp="1octwetnew.itp", + coordinates="1octwet.gro", + description=NEW_OCTANOL_DESC, + ), + "toluene": GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_oplsaa.gro" + ), + }, + OPLS_AA_FF_DIR, + OPLS_AA_FF_DIR / "ions_opls.itp", + OPLS_AA_FF_DIR / "tip4p.itp", +) + +CHARMM_FF_DIR = TOP_DIR / "charmm36-mar2019.ff" +CHARMM = Forcefield( + "CHARMM", + { + "octanol": GromacsSolventModel( + identifier="octanol", itp="1oct.itp", coordinates="1oct_charmm.gro" + ), + "wetoctanol": GromacsSolventModel( + identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_charmm.gro" + ), + "cyclohexane": GromacsSolventModel( + identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_charmm.gro" + ), + "toluene": GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_charmm.gro" + ), + }, + CHARMM_FF_DIR, + CHARMM_FF_DIR / "ions.itp", + CHARMM_FF_DIR / "tip3p.itp", +) + +AMBER_FF_DIR = TOP_DIR / "amber99sb.ff" +AMBER = Forcefield( + "AMBER", + { + "octanol": GromacsSolventModel( + identifier="octanol", itp="1oct.itp", coordinates="1oct_amber.gro" + ), + "wetoctanol": GromacsSolventModel( + identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_amber.gro" + ), + "cyclohexane": GromacsSolventModel( + identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_amber.gro" + ), + "toluene": GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_amber.gro" + ), + }, + AMBER_FF_DIR, + AMBER_FF_DIR / "ions.itp", + AMBER_FF_DIR / "tip3p.itp", +) + +ALL_FORCEFIELDS: Dict[str, Forcefield] = { + "OPLS-AA": OPLS_AA, + "CHARMM": CHARMM, + "AMBER": AMBER, } #: Solvents available in GROMACS; the keys of the dictionary #: are the forcefields. GROMACS_SOLVENT_MODELS = { - "OPLS-AA": OPLS_SOLVENT_MODELS, - "CHARMM": CHARMM_SOLVENT_MODELS, - "AMBER": AMBER_SOLVENT_MODELS, + "OPLS-AA": OPLS_AA.solvent_models, + "CHARMM": CHARMM.solvent_models, + "AMBER": AMBER.solvent_models, } -def get_solvent_identifier(solvent_type, model=None, forcefield="OPLS-AA"): +def _get_forcefield(ff_name: str) -> Forcefield: + """Get the :class:`Forcefield` instance corresponding to a given name.""" + try: + return ALL_FORCEFIELDS[ff_name] + except KeyError: + raise ValueError(f"Forcefield `{ff_name}` not found.") + + +def get_solvent_identifier( + solvent_type, model=None, forcefield: Union[Forcefield, str] = OPLS_AA +): """Get the identifier for a solvent model. The identifier is needed to access a water model (i.e., a @@ -273,61 +398,54 @@ def get_solvent_identifier(solvent_type, model=None, forcefield="OPLS-AA"): of OPLS-AA forcefield, the ``model`` is used to select a specific model. For other solvents and forcefields, "model" is not required. - :Returns: Either an identifier or ``None`` + :Raises ValueError: If there is no identifier found for the combination. + + :Returns: An identifier """ + if isinstance(forcefield, str): + forcefield = _get_forcefield(forcefield) if solvent_type == "water": identifier = model if not model in (None, "water") else DEFAULT_WATER_MODEL - return identifier if identifier in GROMACS_WATER_MODELS else None - if model not in GROMACS_SOLVENT_MODELS[forcefield]: - if solvent_type in GROMACS_SOLVENT_MODELS[forcefield]: + if identifier in forcefield.water_models: + return identifier + else: + raise ValueError( + f"Cannot find {identifier} in {forcefield.name} water models." + ) + if model not in forcefield.solvent_models: + if solvent_type in forcefield.solvent_models: model = solvent_type else: - model = None + raise ValueError( + f"Solvent type {solvent_type} not available in {forcefield.name} solvent models." + ) return model -def get_solvent_model(identifier, forcefield="OPLS-AA"): +def get_solvent_model(identifier, forcefield: Union[Forcefield, str] = OPLS_AA): """Return a :class:`GromacsSolventModel` corresponding to identifier *identifier*. If identifier is "water" then the :data:`DEFAULT_WATER_MODEL` is assumed. """ + if isinstance(forcefield, str): + forcefield = _get_forcefield(forcefield) if identifier == "water": identifier = DEFAULT_WATER_MODEL try: - return GROMACS_WATER_MODELS[identifier] + return forcefield.water_models[identifier] except KeyError: try: - return GROMACS_SOLVENT_MODELS[forcefield][identifier] + return forcefield.solvent_models[identifier] except KeyError: - msg = "No solvent model with name {0} is available.".format(identifier) + msg = "No solvent model with name {0} is available for forcefield {1}.".format( + identifier, forcefield.name + ) logger.critical(msg) raise ValueError(msg) -def get_ff_paths(forcefield="OPLS-AA"): - """Return a :list: containing the forcefield directory, paths of ions - and default watermodel itp files. - """ - - settings = { - "OPLS-AA": ["oplsaa.ff/", "oplsaa.ff/ions_opls.itp", "oplsaa.ff/tip4p.itp"], - "AMBER": ["amber99sb.ff/", "amber99sb.ff/ions.itp", "amber99sb.ff/tip3p.itp"], - "CHARMM": [ - "charmm36-mar2019.ff/", - "charmm36-mar2019.ff/ions.itp", - "charmm36-mar2019.ff/tip3p.itp", - ], - } - try: - return settings[forcefield] - except KeyError: - msg = "No forcefield with name {0} is available".format(forcefield) - logger.critical(msg) - raise ValueError(msg) - - def get_top_template(identifier): """Return the topology file template suitable for the solvent model.""" diff --git a/mdpow/templates/system.top b/mdpow/templates/system.top index 21fa8baa..fefad275 100644 --- a/mdpow/templates/system.top +++ b/mdpow/templates/system.top @@ -6,22 +6,22 @@ ; to change it as needed. See the source mdpow/equil.py for details. ; Include forcefield parameters -#include "oplsaa.ff/forcefield.itp" +#include "$forcefield_itp" ; Include compound topology -#include "compound.prm" -#include "compound.itp" +$prm_line +#include "$compound_itp" ; Include solvent topology -#include "oplsaa.ff/tip4p.itp" +#include "$solvent_itp" ; Include topology for OPLS/AA ions -#include "oplsaa.ff/ions_opls.itp" +#include "$ions_itp" [ system ] ; Name -Compound DRUG in solvent +Compound $compound_name in $solvent [ molecules ] ; Compound #mols -DRUG 1 +$compound_name 1 diff --git a/mdpow/templates/system_octwet.top b/mdpow/templates/system_octwet.top index 4c8c6054..be32d0db 100644 --- a/mdpow/templates/system_octwet.top +++ b/mdpow/templates/system_octwet.top @@ -6,24 +6,24 @@ ; to change it as needed. See the source mdpow/equil.py for details. ; Include forcefield parameters -#include "oplsaa.ff/forcefield.itp" +#include "$forcefield_itp" ; Include compound topology -#include "compound.prm" -#include "compound.itp" +$prm_line +#include "$compound_itp" ; Include solvent topology -#include "oplsaa.ff/tip4p.itp" -#include "water.itp" +#include "$solvent_itp" ; Include topology for OPLS/AA ions -#include "oplsaa.ff/ions_opls.itp" +#include "$ions_itp" +#include "$water_itp" [ system ] ; Name -Compound DRUG in solvent +Compound $compound_name in $solvent [ molecules ] ; Compound #mols -DRUG 1 +$compound_name 1 ;OcOH 1 diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py index bc5c3112..25d06488 100644 --- a/mdpow/tests/test_forcefields.py +++ b/mdpow/tests/test_forcefields.py @@ -112,7 +112,7 @@ def test_get_solvent_default_water(): defaultmodel = mdpow.forcefields.DEFAULT_WATER_MODEL assert ( mdpow.forcefields.get_solvent_model(model) - is mdpow.forcefields.GROMACS_WATER_MODELS[defaultmodel] + == mdpow.forcefields.GROMACS_WATER_MODELS[defaultmodel] ) @staticmethod From 4331ebe8fcb20acb999bf6ff655e2f7a24b465f5 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Fri, 18 Aug 2023 19:10:40 +0100 Subject: [PATCH 06/49] Add Sphinx docstring --- mdpow/forcefields.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 4d098ebe..6d176e90 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -47,6 +47,9 @@ .. autoclass:: GromacsSolventModel :members: +.. autoclass:: Forcefield + :members: + .. autofunction:: get_water_model .. autofunction:: get_solvent_identifier From 8053d7353af727de0ebdd62a0e721b769551b2eb Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 21 Aug 2023 14:10:26 +0100 Subject: [PATCH 07/49] Change template file extensions --- mdpow/templates/{system.top => system.top.template} | 0 mdpow/templates/{system_octwet.top => system_octwet.top.template} | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename mdpow/templates/{system.top => system.top.template} (100%) rename mdpow/templates/{system_octwet.top => system_octwet.top.template} (100%) diff --git a/mdpow/templates/system.top b/mdpow/templates/system.top.template similarity index 100% rename from mdpow/templates/system.top rename to mdpow/templates/system.top.template diff --git a/mdpow/templates/system_octwet.top b/mdpow/templates/system_octwet.top.template similarity index 100% rename from mdpow/templates/system_octwet.top rename to mdpow/templates/system_octwet.top.template From 68bef441e67680a1938adc8fa7f898d1ca4e3ed4 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Tue, 29 Aug 2023 16:23:59 +0100 Subject: [PATCH 08/49] Fix references to system.top --- doc/sphinx/source/init.txt | 2 +- mdpow/forcefields.py | 10 +++++----- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/doc/sphinx/source/init.txt b/doc/sphinx/source/init.txt index f07aa47f..23e071fb 100644 --- a/doc/sphinx/source/init.txt +++ b/doc/sphinx/source/init.txt @@ -312,7 +312,7 @@ Hydration free energy Reopen the python session and set up a :class:`~mdpow.fep.Ghyd` object:: import mdpow.fep - gwat = mdpow.fep.Ghyd(molecule="OcOH", top="Equilibrium/water/top/system.top", struct="Equilibrium/water/MD_NPT/md.pdb", ndx="Equilibrium/water/solvation/main.ndx", runtime=100) + gwat = mdpow.fep.Ghyd(molecule="OcOH", top="Equilibrium/water/top/system.top.template", struct="Equilibrium/water/MD_NPT/md.pdb", ndx="Equilibrium/water/solvation/main.ndx", runtime=100) Alternatively, one can save some typing if we continue the last session and use the :class:`mdpow.equil.Simulation` object (which we can re-load from its saved diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 92d8d28b..61152f9d 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -447,11 +447,11 @@ def get_top_template(identifier): """Return the topology file template suitable for the solvent model.""" templates = { - "water": "system.top", - "octanol": "system.top", - "cyclohexane": "system.top", - "wetoctanol": "system_octwet.top", - "toluene": "system.top", + "water": "system.top.template", + "octanol": "system.top.template", + "cyclohexane": "system.top.template", + "wetoctanol": "system_octwet.top.template", + "toluene": "system.top.template", } try: return templates[identifier] From 703442800702c654ccc609daab7247d2a65b8a02 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 21 Aug 2023 17:51:32 +0100 Subject: [PATCH 09/49] [WIP] Boilerplate for Martini benzene Pow --- .gitignore | 6 + doc/examples/martini/em.mdp | 16 + doc/examples/martini/eq.mdp | 23 + doc/examples/martini/martini-benzene.ipynb | 122 + doc/examples/martini/run.mdp | 101 + doc/examples/martini/water.gro | 2707 ++++++++++++++++++++ 6 files changed, 2975 insertions(+) create mode 100644 doc/examples/martini/em.mdp create mode 100644 doc/examples/martini/eq.mdp create mode 100644 doc/examples/martini/martini-benzene.ipynb create mode 100644 doc/examples/martini/run.mdp create mode 100644 doc/examples/martini/water.gro diff --git a/.gitignore b/.gitignore index ed42a5df..53a68245 100644 --- a/.gitignore +++ b/.gitignore @@ -15,3 +15,9 @@ coverage.xml *.lock *.npz dir.csv + +# Files for the Martini example that can be downloaded at runtime +doc/examples/martini/* +!doc/examples/martini/*.mdp +!doc/examples/martini/*.ipynb +!doc/examples/martini/water.gro diff --git a/doc/examples/martini/em.mdp b/doc/examples/martini/em.mdp new file mode 100644 index 00000000..5035d5e6 --- /dev/null +++ b/doc/examples/martini/em.mdp @@ -0,0 +1,16 @@ +integrator = steep +dt = 0.02 +nsteps = 1000 +nstxout = 0 +nstvout = 0 +nstlog = 100 +nstxtcout = 100 +xtc-precision = 1000 +rlist = 1.4 +coulombtype = Reaction-Field +rcoulomb = 1.1 +epsilon_r = 15 +vdw-type = cutoff +vdw-modifier = Potential-shift-verlet +rvdw = 1.1 +constraints = none diff --git a/doc/examples/martini/eq.mdp b/doc/examples/martini/eq.mdp new file mode 100644 index 00000000..2a15bc2a --- /dev/null +++ b/doc/examples/martini/eq.mdp @@ -0,0 +1,23 @@ +dt = 0.005 +nsteps = 25000 +nstxout = 0 +nstvout = 0 +nstlog = 1000 +nstxout-compressed = 1000 +cutoff-scheme = Verlet +coulombtype = Reaction-Field +rcoulomb = 1.1 +epsilon_r = 15 +vdw-type = cutoff +vdw-modifier = Potential-shift-verlet +rvdw = 1.1 +tcoupl = v-rescale +tc-grps = System +tau-t = 1.0 +ref-t = 300 +Pcoupl = c-rescale +Pcoupltype = isotropic +tau-p = 3.0 +compressibility = 3e-4 +ref-p = 1.0 +refcoord_scaling = all diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb new file mode 100644 index 00000000..0e0d1b28 --- /dev/null +++ b/doc/examples/martini/martini-benzene.ipynb @@ -0,0 +1,122 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Example: using a different force field\n", + "\n", + "Here we show how to use MDPOW to calculate partition coefficients using an force field that isn't included in the package. To follow along, install `jupyter` in your `mdpow` environment.\n", + "\n", + "To implement a new force field, you will need:\n", + "\n", + "* `ITP` files for the molecule, the solvents, ions and also the general atom type definitions file (usually just named after the force field itself).\n", + "* `MDP` files for the energy minimisation, initial relaxation, NPT ensemble run and free energy calculation.\n", + "* Structure files (`.gro` or `.pdb`) for the solute and non-aqueous solvent. If you are using a type of water that does not come bundled with GROMACS, like in this example, you will also need to create an equilibrated box of pure water.\n", + "\n", + "The first thing we'll do is to download the files we need for Martini 3.0." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "from typing import Optional\n", + "\n", + "import requests as req\n", + "from zipfile import ZipFile\n", + "\n", + "HERE = Path(\".\")\n", + "\n", + "MARTINI_ITP = HERE / \"martini_v3.0.0.itp\"\n", + "MARTINI_IONS = HERE / \"martini_v3.0.0_ions_v1.itp\"\n", + "MARTINI_SMALL_MOLS = HERE / \"martini_v3.0.0_small_molecules_v1.itp\"\n", + "MARTINI_SOLVENTS = HERE / \"martini_v3.0.0_solvents_v1.itp\"\n", + "MARTINI_WATER = HERE / \"water.gro\"\n", + "MARTINI_OCTANOL = HERE / \"octanol.gro\"\n", + "\n", + "EM_FILE = HERE / \"em.mdp\"\n", + "EQ_FILE = HERE / \"eq.mdp\"\n", + "RUN_FILE = HERE / \"run.mdp\"\n", + "\n", + "def download_file(\n", + " url: str, out: Optional[Path] = None, chunk_size: int = 128, overwrite: bool = False\n", + "):\n", + " \"\"\"Utility function to download files.\"\"\"\n", + " if out is None:\n", + " out = HERE / Path(url).name\n", + "\n", + " if out.exists() and not overwrite:\n", + " return\n", + "\n", + " r = req.get(url, stream=True)\n", + " r.raise_for_status()\n", + "\n", + " with out.open(\"wb\") as f:\n", + " for chunk in r.iter_content(chunk_size=chunk_size):\n", + " f.write(chunk)\n", + "\n", + "\n", + "ZIP_DOWNLOAD = {\n", + " HERE / \"BENZ.itp\": \"https://mad.ibcp.fr/api/molecule/download?id=731653322400583591&filename=BENZ.zip\"\n", + "}\n", + "DOWNLOADS = {\n", + " MARTINI_ITP: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0.itp\",\n", + " MARTINI_IONS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_ions_v1.itp\",\n", + " MARTINI_SMALL_MOLS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_small_molecules_v1.itp\",\n", + " MARTINI_SOLVENTS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_solvents_v1.itp\",\n", + "}\n", + "DOWNLOADS.update(ZIP_DOWNLOAD)\n", + "\n", + "for fname, url in DOWNLOADS.items():\n", + " download_file(url, fname)\n", + "\n", + "for zip_file in ZIP_DOWNLOAD.keys():\n", + " with ZipFile(zip_file, \"r\") as zip_ref:\n", + " zip_ref.extractall(HERE)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This should have downloaded several files to your workspace." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import gromacs\n", + "from mdpow import equil, forcefields, fep" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "mdpow", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.4" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/doc/examples/martini/run.mdp b/doc/examples/martini/run.mdp new file mode 100644 index 00000000..aed06872 --- /dev/null +++ b/doc/examples/martini/run.mdp @@ -0,0 +1,101 @@ +integrator = sd +; start time and timestep in ps = +tinit = 0 +dt = 0.020 + +nsteps = 200000 + +; We remove center of mass motion. In periodic boundary conditions, the center of mass motion is spurious; the periodic system is the same in all translational directions. +comm-mode = Linear +; number of steps for center of mass motion removal = +nstcomm = 10 + +; Output frequency for energies to log file and energy file = +nstxout = 0 +nstvout = 0 +nstfout = 0 +nstlog = 10000 +nstenergy = 10000 +nstcalcenergy = 10 +nstxtcout = 10000 + +cutoff-scheme = Verlet +nstlist = 20 +;rlist = 1.2 + +coulombtype = cutoff +coulomb-modifier = Potential-shift-verlet +rcoulomb = 1.1 +epsilon_r = 15 ; 2.5 (with polarizable water) +vdw_type = cutoff +vdw-modifier = Potential-shift-verlet +rvdw = 1.1 + +;coulombtype = Shift +;rcoulomb_switch = 0.0 +;rcoulomb = 1.2 +;epsilon_r = 15 +;vdw_type = Shift +;rvdw_switch = 0.9 +;rvdw = 1.2 + + +gen-vel = no +gen_seed = 175547 +tc-grps = System +tcoupl = v-rescale +tau_t = 1.0 +ref_t = 300 +; Pressure coupling = +Pcoupl = Parrinello-Rahman +tau_p = 4.0 +compressibility = 4.5e-5 +ref_p = 1.0 + +;lincs-iter = 2 +;lincs-order = 8 + +;-------------------- +; Free energy parameters +free-energy = yes +sc-power = 1 +sc-alpha = 0.5 +sc-r-power = 6 + +; Which intermediate state do we start with? Doesn't really matter, it leaves soon +------- +init-lambda-state = 0 + +; What are the values of lambda at the intermediate states? +;------- +vdw-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 + +; This makes sure we print out the differences in Hamiltonians between all states, and not just the neighboring states +;-------- +calc-lambda-neighbors = -1 + +; the frequency the free energy information is calculated. This +; frequency (every 0.2 ps) is pretty good for small molecule solvation. +;------- +nstdhdl = 10 + +; not required, but useful if you are doing any temperature reweighting. Without +; temperature reweighting, you don't need the total energy -- differences are enough +dhdl-print-energy = yes + +; We are doing free energies with the solute molecule alone +couple-moltype = SOLUTE + +; decharging free energy +; couple-lambda0 = vdw-q +; couple-lambda1 = vdw +; LJ decoupling free energy +; couple-lambda0 = vdw +; couple-lambda1 = none +; +; fully coupled (change for BAR!) +couple-lambda0 = vdw-q +couple-lambda1 = vdw-q + +; we are keeping the intramolecular interactions ON in all the interactions from state 0 to state 8 +couple-intramol = no diff --git a/doc/examples/martini/water.gro b/doc/examples/martini/water.gro new file mode 100644 index 00000000..81cc49ef --- /dev/null +++ b/doc/examples/martini/water.gro @@ -0,0 +1,2707 @@ +Bulk water + 2704 + 2W W 9 0.623 6.453 2.746 -0.0737 -0.1789 -0.1413 + 3W W 10 1.495 0.821 3.127 -0.1418 -0.1647 0.0677 + 4W W 11 2.276 4.379 0.851 0.2728 0.0220 0.2236 + 5W W 12 5.055 4.688 2.860 0.0937 -0.3331 -0.0833 + 6W W 13 4.012 4.510 5.068 -0.1118 -0.1475 -0.0498 + 7W W 14 3.595 3.790 5.262 -0.0778 0.2281 -0.1970 + 8W W 15 5.358 3.850 0.162 -0.4069 0.0149 -0.2239 + 9W W 16 3.026 2.679 3.002 -0.0954 -0.1023 -0.1055 + 10W W 17 1.767 5.981 3.865 -0.0407 -0.2463 0.1740 + 11W W 18 1.607 5.505 2.571 0.1889 -0.0966 -0.1597 + 12W W 19 1.525 3.724 1.065 -0.0622 -0.2190 0.1383 + 13W W 20 5.038 4.095 6.235 0.2992 0.2551 -0.0924 + 14W W 21 3.372 0.445 2.683 -0.0263 -0.1986 -0.1561 + 15W W 22 2.891 2.358 2.013 0.2005 -0.3125 -0.3680 + 16W W 23 3.484 6.747 3.727 0.0395 0.0813 -0.2420 + 17W W 24 0.394 3.593 2.307 0.0876 0.4153 -0.1754 + 18W W 25 5.421 0.071 0.703 -0.1936 0.0101 -0.0361 + 19W W 26 0.121 0.230 1.920 -0.1463 -0.1812 0.0213 + 20W W 27 5.873 3.814 1.767 0.2144 -0.2329 -0.3887 + 21W W 28 3.247 1.444 4.917 -0.2452 0.0449 -0.1365 + 22W W 29 6.536 3.378 1.289 0.0752 -0.0211 -0.4815 + 23W W 30 6.560 2.604 2.963 -0.0422 0.0859 -0.0071 + 24W W 31 3.212 5.952 2.122 0.2179 -0.0334 -0.1594 + 25W W 32 5.320 2.953 1.452 -0.0715 0.4087 0.0248 + 26W W 33 6.377 0.752 0.250 -0.1550 -0.0127 0.0174 + 27W W 34 0.698 1.568 6.237 0.0740 -0.1080 -0.0125 + 28W W 35 2.688 3.049 5.235 0.0295 0.1629 0.2172 + 29W W 36 3.273 4.052 1.223 0.1699 -0.0973 0.0092 + 30W W 37 2.431 4.545 1.793 0.1082 0.2825 -0.1479 + 31W W 38 1.455 5.386 5.294 -0.0707 0.0382 -0.1311 + 32W W 39 4.616 0.921 5.212 -0.0638 -0.1584 0.0205 + 33W W 40 3.269 5.536 4.719 0.3254 0.1263 0.1213 + 34W W 41 0.823 0.105 0.652 -0.1772 0.0511 0.0192 + 35W W 42 3.481 1.089 6.369 -0.1815 0.0325 0.0530 + 36W W 43 2.618 5.168 6.458 0.0969 0.1620 -0.2941 + 37W W 44 6.385 5.082 2.096 -0.0818 0.0769 0.2357 + 38W W 45 5.815 1.072 1.921 0.0622 0.2031 0.0505 + 39W W 46 4.785 5.907 4.110 0.1423 -0.1447 -0.4017 + 40W W 47 6.796 6.585 6.387 -0.0173 -0.0163 0.2549 + 41W W 48 1.259 3.336 3.304 0.2275 0.0985 0.0315 + 42W W 49 3.139 1.761 0.834 -0.0537 0.0305 -0.1154 + 43W W 50 5.968 3.805 6.331 0.2139 0.3587 0.0376 + 44W W 51 3.415 1.193 3.145 0.1488 -0.1317 -0.2214 + 45W W 52 4.952 5.998 1.738 -0.3219 -0.0336 -0.0133 + 46W W 53 3.505 3.173 5.824 -0.1645 -0.1756 -0.0430 + 47W W 54 5.780 6.314 3.547 -0.0756 -0.0882 -0.0656 + 48W W 55 0.097 2.465 0.167 -0.1592 -0.1234 -0.0037 + 49W W 56 4.675 2.727 1.936 0.0914 -0.2342 0.1907 + 50W W 57 6.254 1.994 0.052 -0.1546 -0.0236 0.1653 + 51W W 58 5.138 3.730 5.338 -0.3757 0.0532 -0.0515 + 52W W 59 4.158 0.392 3.947 0.1395 -0.1566 0.1498 + 53W W 60 3.600 0.648 5.838 0.1288 0.2750 0.1085 + 54W W 61 1.555 5.294 6.289 -0.0164 0.0364 -0.0824 + 55W W 62 2.276 2.197 3.599 -0.1442 0.0631 0.1655 + 56W W 63 5.420 6.654 3.909 0.0633 -0.2813 0.2127 + 57W W 64 0.722 2.399 1.416 0.2827 -0.2743 -0.0243 + 58W W 65 6.709 5.673 6.099 -0.1199 -0.3740 0.2590 + 59W W 66 0.086 5.758 0.199 0.0145 -0.2705 0.0590 + 60W W 67 1.664 0.521 5.479 -0.0370 -0.3252 0.2405 + 61W W 68 0.877 2.100 5.898 -0.1912 0.2092 -0.0338 + 62W W 69 1.461 4.768 6.323 0.1194 0.3317 -0.0010 + 63W W 70 4.388 5.306 4.807 0.4870 0.0131 0.0575 + 64W W 71 4.724 1.452 5.257 0.0666 -0.2087 -0.0773 + 65W W 72 3.520 4.799 1.136 0.0457 0.0964 0.1966 + 66W W 73 3.430 2.494 1.925 -0.0901 -0.3680 -0.1724 + 67W W 74 2.218 3.970 3.977 0.0282 0.2623 0.1526 + 68W W 75 4.689 3.442 5.393 -0.0952 -0.2044 0.2897 + 69W W 76 2.969 3.123 1.046 -0.1540 0.1697 -0.2391 + 70W W 77 5.664 0.471 0.583 0.1134 -0.2033 -0.0980 + 71W W 78 3.033 6.480 3.180 0.2048 -0.1331 0.0108 + 72W W 79 2.770 5.603 5.604 -0.1846 0.0403 0.1356 + 73W W 80 5.782 3.639 2.804 -0.1266 0.0905 -0.4088 + 74W W 81 1.123 1.975 6.304 0.2302 -0.2883 -0.0463 + 75W W 82 3.659 3.388 6.269 0.2311 0.0460 -0.1485 + 76W W 83 6.372 6.047 0.665 -0.2837 -0.0670 0.2080 + 77W W 84 5.871 5.269 0.340 -0.0024 0.2348 0.0764 + 78W W 85 6.746 6.308 1.953 0.0787 0.3941 0.1213 + 79W W 86 1.691 6.685 1.753 0.1630 -0.2161 0.0405 + 80W W 87 6.416 3.197 3.971 0.0646 -0.0985 -0.1653 + 81W W 88 0.756 5.712 6.729 -0.1927 0.1804 0.2030 + 82W W 89 4.335 0.636 1.571 0.0444 0.0368 0.2909 + 83W W 90 1.251 1.355 0.676 -0.0613 0.1659 -0.1272 + 84W W 91 0.181 0.529 3.770 -0.1486 -0.0435 0.0102 + 85W W 92 2.114 6.753 5.692 0.2170 0.1139 0.3048 + 86W W 93 5.643 0.026 0.242 -0.0462 -0.0519 -0.0084 + 87W W 94 4.596 2.487 3.814 0.1331 -0.0658 0.0811 + 88W W 95 5.108 6.494 4.852 0.0040 -0.1609 0.1140 + 89W W 96 6.724 3.707 5.010 0.0569 -0.1112 -0.0516 + 90W W 97 3.634 2.447 4.145 -0.1429 0.0617 0.0806 + 91W W 98 0.259 0.398 4.461 -0.1591 -0.2219 0.0932 + 92W W 99 3.829 2.971 1.985 0.1200 0.2072 -0.0150 + 93W W 100 5.704 2.332 5.333 -0.0238 -0.0977 0.1183 + 94W W 101 2.297 3.616 1.311 0.0625 -0.0028 -0.4109 + 95W W 102 3.961 4.264 5.533 0.0719 -0.1977 -0.0395 + 96W W 103 2.743 4.463 2.923 0.0341 -0.0371 -0.2380 + 97W W 104 1.660 1.930 0.709 -0.1397 -0.3434 -0.1177 + 98W W 105 2.402 3.083 0.186 -0.2103 -0.0294 0.0539 + 99W W 106 1.381 6.332 0.372 -0.2543 -0.0637 0.1207 + 100W W 107 0.377 3.967 5.720 -0.0547 0.1223 0.0649 + 101W W 108 1.782 3.863 6.482 0.1190 -0.3493 0.1271 + 102W W 109 1.224 0.608 4.407 0.3173 -0.1408 -0.5725 + 103W W 110 3.685 5.069 2.606 -0.0514 -0.0848 -0.0879 + 104W W 111 1.426 4.625 2.645 0.1119 0.0985 -0.0028 + 105W W 112 1.347 0.060 3.224 -0.0591 0.2788 -0.1976 + 106W W 113 2.972 1.640 0.098 0.1864 -0.1394 0.1135 + 107W W 114 0.187 6.409 0.259 -0.1015 -0.0685 0.1748 + 108W W 115 1.794 6.027 6.073 0.1053 0.1511 -0.1261 + 109W W 116 3.587 0.662 0.683 -0.1686 0.0667 -0.0593 + 110W W 117 1.996 0.566 2.654 0.1283 0.1299 0.2314 + 111W W 118 3.672 3.356 0.461 0.0226 0.0009 -0.2185 + 112W W 119 4.610 1.902 5.506 0.0792 0.0540 0.0736 + 113W W 120 2.715 5.057 0.371 -0.0917 -0.1348 -0.2115 + 114W W 121 4.727 4.081 2.883 0.2173 -0.1562 0.0220 + 115W W 122 2.586 6.748 0.229 0.1330 -0.1213 -0.0064 + 116W W 123 0.432 4.714 1.334 -0.0538 -0.2311 0.3177 + 117W W 124 4.010 2.783 0.941 -0.0349 0.0609 0.0107 + 118W W 125 1.910 2.466 2.474 0.0299 0.0577 -0.0675 + 119W W 126 4.400 5.658 2.818 -0.2874 -0.1428 -0.2661 + 120W W 127 1.615 2.376 6.351 -0.0485 0.0288 0.2445 + 121W W 128 0.212 1.630 6.043 0.0370 -0.1874 -0.3820 + 122W W 129 2.707 4.346 2.332 0.0196 -0.1819 -0.1883 + 123W W 130 4.965 5.248 3.529 0.1028 0.1143 0.1252 + 124W W 131 6.341 3.685 6.620 0.2650 0.0634 -0.2187 + 125W W 132 1.675 4.349 4.596 -0.1331 0.0417 -0.0359 + 126W W 133 2.239 1.523 3.757 -0.1996 0.0368 -0.3723 + 127W W 134 6.399 2.797 3.577 0.3518 0.1209 0.2011 + 128W W 135 6.441 3.576 0.812 -0.0448 0.3009 -0.1872 + 129W W 136 6.818 5.130 6.232 0.1467 0.0653 0.1426 + 130W W 137 5.967 3.855 0.107 0.1478 0.1778 0.0561 + 131W W 138 5.047 0.493 1.860 -0.5506 -0.0437 0.0046 + 132W W 139 3.142 0.401 0.801 -0.0331 0.2719 -0.2546 + 133W W 140 3.703 6.616 6.754 -0.1270 0.0235 -0.2003 + 134W W 141 5.385 5.174 1.213 -0.1979 0.2377 0.2093 + 135W W 142 2.603 5.439 4.222 0.0493 0.0140 0.1511 + 136W W 143 5.959 1.527 4.672 -0.2137 -0.1211 -0.1493 + 137W W 144 5.704 3.109 2.016 -0.0214 0.1062 -0.2844 + 138W W 145 2.787 1.298 4.646 -0.1067 0.2794 0.1005 + 139W W 146 4.602 5.904 0.621 -0.0444 -0.0651 0.1908 + 140W W 147 3.607 4.596 2.373 -0.0577 0.1170 0.1514 + 141W W 148 6.828 0.400 0.726 -0.5202 0.0475 0.0676 + 142W W 149 0.805 3.617 2.721 -0.2309 -0.2459 0.1602 + 143W W 150 4.206 0.084 5.304 -0.2162 0.0235 -0.0448 + 144W W 151 1.639 4.307 0.941 0.0228 -0.1012 0.1822 + 145W W 152 4.021 0.958 0.403 -0.1296 -0.3219 -0.1705 + 146W W 153 6.608 0.300 0.265 -0.1977 0.0112 -0.2814 + 147W W 154 0.855 5.170 1.338 -0.0607 -0.0881 0.3293 + 148W W 155 2.629 1.826 1.619 0.0506 -0.0785 -0.0427 + 149W W 156 3.845 0.296 5.077 0.3714 0.2637 -0.2466 + 150W W 157 4.695 2.262 6.269 0.1591 0.0673 0.2955 + 151W W 158 6.024 0.472 2.784 -0.0279 0.2423 0.0068 + 152W W 159 6.831 5.095 1.888 -0.2497 0.1575 -0.0927 + 153W W 160 6.498 3.019 0.883 -0.0159 -0.0016 0.2127 + 154W W 161 1.567 5.632 3.495 -0.0004 0.1925 0.4089 + 155W W 162 4.311 0.988 6.194 -0.3438 0.1522 -0.1881 + 156W W 163 5.403 4.414 4.629 0.1737 0.1925 -0.0578 + 157W W 164 2.474 0.860 2.542 -0.0268 -0.1411 -0.0629 + 158W W 165 4.393 5.052 3.890 0.1080 -0.1541 -0.0598 + 159W W 166 4.659 2.651 0.118 0.1217 -0.2997 0.0240 + 160W W 167 6.323 5.837 2.785 0.0724 0.2761 0.1902 + 161W W 168 3.137 4.186 0.256 0.0817 -0.0333 -0.1771 + 162W W 169 3.725 4.390 3.221 -0.0426 0.0769 -0.2106 + 163W W 170 6.009 2.378 1.941 -0.0570 -0.2498 -0.0787 + 164W W 171 0.344 5.523 5.089 0.0881 -0.1493 -0.1128 + 165W W 172 5.251 6.513 2.891 0.0394 -0.2271 0.0369 + 166W W 173 0.479 5.491 2.626 0.0431 0.0258 -0.1001 + 167W W 174 3.561 6.067 1.715 -0.2364 0.0533 -0.0298 + 168W W 175 1.563 3.319 2.342 0.2234 0.1229 -0.1678 + 169W W 176 2.126 3.860 2.688 -0.1042 -0.2812 0.1303 + 170W W 177 1.772 0.220 0.149 -0.1772 0.0878 0.1093 + 171W W 178 1.203 6.442 1.748 0.1699 0.1073 -0.0115 + 172W W 179 2.416 4.609 6.478 0.3672 0.0205 0.0945 + 173W W 180 3.115 4.526 5.566 -0.0320 0.1392 0.1813 + 174W W 181 4.459 6.380 5.971 -0.2715 0.0730 -0.0473 + 175W W 182 5.725 3.015 6.005 0.0828 0.0900 0.0102 + 176W W 183 1.625 5.282 0.026 0.0315 -0.0473 0.0202 + 177W W 184 1.096 2.511 2.028 -0.1880 0.1423 0.1671 + 178W W 185 6.030 0.714 4.114 -0.0378 -0.0582 -0.0240 + 179W W 186 0.260 3.389 5.325 -0.2252 -0.7736 0.0323 + 180W W 187 2.281 5.042 0.053 -0.1849 0.4279 0.1114 + 181W W 188 1.265 1.050 2.287 0.0521 -0.3272 -0.0341 + 182W W 189 3.667 4.200 2.636 0.0622 0.1763 -0.0628 + 183W W 190 5.386 5.108 3.719 0.2600 -0.2791 -0.1021 + 184W W 191 1.043 5.713 3.434 0.2509 0.1770 0.1272 + 185W W 192 3.932 2.834 3.884 -0.0171 -0.1537 0.0044 + 186W W 193 5.369 0.872 0.290 -0.0113 -0.0857 -0.0999 + 187W W 194 2.799 4.083 3.835 0.1625 -0.1387 -0.0690 + 188W W 195 6.657 4.056 6.497 -0.0524 -0.1149 -0.2834 + 189W W 196 1.718 3.025 0.671 -0.1350 -0.0579 0.0285 + 190W W 197 1.603 2.247 0.244 -0.0677 0.2224 0.1440 + 191W W 198 0.288 3.851 4.587 -0.0625 0.0276 0.1360 + 192W W 199 0.822 3.805 6.569 -0.0842 0.0291 -0.0250 + 193W W 200 5.086 5.845 4.659 0.0815 -0.1320 0.2291 + 194W W 201 3.298 2.833 4.270 0.0153 -0.2766 -0.1584 + 195W W 202 2.879 2.756 3.896 -0.0413 -0.0351 0.0401 + 196W W 203 4.890 0.589 3.646 -0.2571 0.1374 -0.4181 + 197W W 204 6.793 3.811 5.470 0.3975 0.2644 -0.2113 + 198W W 205 6.275 6.496 1.473 0.1304 -0.1217 -0.1981 + 199W W 206 6.532 4.734 3.212 -0.2305 -0.1558 0.0471 + 200W W 207 6.413 0.114 1.203 -0.0489 -0.0003 0.4051 + 201W W 208 1.718 4.138 0.067 0.0686 -0.2347 0.0608 + 202W W 209 1.839 1.570 4.703 0.1481 0.2182 -0.0514 + 203W W 210 6.027 2.496 3.142 0.0258 0.0855 0.0212 + 204W W 211 3.532 1.017 0.380 -0.2934 -0.0433 0.2055 + 205W W 212 2.947 4.722 6.273 0.1395 -0.0521 -0.3470 + 206W W 213 3.437 0.112 0.153 -0.2604 0.4323 -0.2100 + 207W W 214 4.048 3.825 2.619 -0.2926 -0.2020 0.0883 + 208W W 215 2.669 3.494 2.326 0.2425 -0.0316 -0.2504 + 209W W 216 6.490 1.486 1.248 0.0345 0.0119 0.1440 + 210W W 217 4.492 1.300 4.872 0.0830 0.1418 -0.1509 + 211W W 218 1.954 2.646 1.644 0.0839 -0.2988 -0.1100 + 212W W 219 5.688 0.258 2.407 0.1092 0.0102 0.3281 + 213W W 220 0.470 2.876 0.556 0.0894 -0.0176 -0.1112 + 214W W 221 5.261 1.349 2.704 0.3239 -0.1406 -0.0943 + 215W W 222 2.868 0.734 3.498 0.0796 0.3292 -0.2516 + 216W W 223 2.398 3.151 1.051 0.2165 0.6361 0.1116 + 217W W 224 4.306 5.957 3.913 0.0598 -0.1014 -0.2513 + 218W W 225 0.097 5.527 1.385 -0.0120 -0.1912 0.1569 + 219W W 226 4.535 3.317 3.298 -0.1194 -0.0248 -0.0489 + 220W W 227 0.071 3.639 1.009 -0.0855 0.0775 -0.1595 + 221W W 228 3.315 2.030 0.316 -0.0718 0.0633 0.1281 + 222W W 229 2.339 6.722 4.796 0.0330 -0.0365 0.3511 + 223W W 230 4.559 0.044 1.785 -0.1959 0.3087 0.3154 + 224W W 231 5.581 1.883 2.868 -0.1109 -0.1263 0.1282 + 225W W 232 3.861 6.618 2.450 0.0229 -0.4263 0.0812 + 226W W 233 5.142 0.216 6.751 0.4576 -0.0264 0.0366 + 227W W 234 6.617 2.018 2.427 -0.0126 -0.1929 -0.2457 + 228W W 235 1.811 5.130 3.504 -0.0573 -0.3465 -0.2426 + 229W W 236 6.705 3.602 4.547 -0.0621 -0.1284 -0.0481 + 230W W 237 5.087 4.547 5.047 0.1762 0.1160 -0.1794 + 231W W 238 4.372 5.280 3.385 0.3384 0.1897 0.0287 + 232W W 239 0.852 1.797 6.679 -0.0556 -0.1097 -0.2765 + 233W W 240 6.413 0.094 0.675 -0.0742 -0.2908 0.1837 + 234W W 241 6.446 4.695 0.211 -0.4239 -0.2077 -0.0186 + 235W W 242 0.550 5.584 0.479 -0.0336 0.2285 -0.0231 + 236W W 243 2.539 1.218 6.808 0.0296 0.2335 -0.1451 + 237W W 244 4.355 3.617 2.165 -0.0350 0.0502 -0.2085 + 238W W 245 0.412 2.566 3.745 -0.1571 -0.4833 -0.2770 + 239W W 246 3.761 1.346 1.277 -0.0176 -0.0441 0.1141 + 240W W 247 6.247 5.980 1.763 0.1828 -0.2494 0.0613 + 241W W 248 1.153 1.644 5.938 -0.2831 0.3645 0.2982 + 242W W 249 0.088 5.304 0.608 -0.1606 -0.1848 0.0222 + 243W W 250 3.809 1.285 2.830 0.0083 0.0307 0.0331 + 244W W 251 2.182 6.373 3.655 -0.0835 0.0501 0.2429 + 245W W 252 5.240 3.957 3.589 -0.2087 -0.1414 0.2352 + 246W W 253 2.952 5.398 3.853 0.4698 -0.0850 -0.0432 + 247W W 254 6.009 5.208 3.811 0.0634 0.2487 -0.3848 + 248W W 255 6.584 0.592 1.151 -0.0327 0.0536 0.0693 + 249W W 256 3.062 0.772 6.540 -0.1262 0.1053 -0.3174 + 250W W 257 4.981 1.063 1.177 0.0385 0.0061 0.2374 + 251W W 258 4.051 4.744 2.677 -0.0607 0.2741 0.1045 + 252W W 259 5.542 4.306 1.633 0.0714 -0.0164 -0.1462 + 253W W 260 1.623 4.790 6.823 -0.0035 -0.1341 0.1874 + 254W W 261 4.499 2.277 4.704 -0.0274 0.0915 -0.4818 + 255W W 262 3.781 4.942 5.191 0.1039 -0.2537 0.3888 + 256W W 263 3.132 3.273 6.467 0.0303 -0.0547 -0.2762 + 257W W 264 6.531 6.432 2.547 -0.2676 -0.3557 0.1148 + 258W W 265 1.906 5.372 4.521 -0.1933 0.0407 0.0001 + 259W W 266 2.467 0.229 1.758 -0.2953 0.0933 -0.0896 + 260W W 267 6.629 6.001 3.551 0.1395 0.2791 0.3697 + 261W W 268 1.487 0.977 4.262 0.0019 0.2823 0.0008 + 262W W 269 4.292 1.817 0.572 -0.0398 0.0202 -0.0047 + 263W W 270 6.230 2.867 5.992 -0.1315 0.1355 -0.0608 + 264W W 271 1.766 5.805 2.960 0.0526 0.2296 -0.1569 + 265W W 272 4.140 4.677 4.146 0.3292 -0.2166 -0.2652 + 266W W 273 3.715 4.305 1.393 0.0780 0.5395 0.1588 + 267W W 274 2.065 2.754 2.108 0.0454 -0.0304 -0.0160 + 268W W 275 4.412 0.937 3.338 0.0610 0.0018 0.0536 + 269W W 276 1.217 2.215 3.110 0.2041 -0.2101 -0.3015 + 270W W 277 0.220 2.079 2.294 0.0383 0.0908 0.1695 + 271W W 278 0.727 4.505 2.142 -0.3240 -0.0421 -0.2374 + 272W W 279 0.196 0.681 1.774 0.0796 -0.1600 -0.0203 + 273W W 280 4.435 0.434 3.540 -0.2016 0.1738 0.1880 + 274W W 281 3.466 3.436 1.858 -0.1616 -0.1398 0.3198 + 275W W 282 0.574 1.785 2.484 -0.0480 -0.0894 0.0330 + 276W W 283 6.206 4.837 4.187 0.1560 0.3152 0.0486 + 277W W 284 1.764 6.629 3.173 -0.1412 -0.0056 -0.0630 + 278W W 285 0.945 4.764 6.165 0.0575 -0.0569 -0.0775 + 279W W 286 4.249 4.328 1.597 0.2193 -0.0575 0.3744 + 280W W 287 2.219 3.722 3.162 -0.0690 0.1125 0.0749 + 281W W 288 5.515 6.390 5.803 0.2180 0.1393 -0.0225 + 282W W 289 2.596 1.706 3.480 -0.1103 0.1358 0.2261 + 283W W 290 3.035 0.005 0.522 0.3071 0.1340 0.3345 + 284W W 291 6.529 1.339 0.750 -0.0868 0.1391 -0.1581 + 285W W 292 5.413 2.168 4.266 -0.1670 0.1929 -0.0571 + 286W W 293 3.402 6.792 5.147 0.1870 0.0533 0.2976 + 287W W 294 4.796 6.830 2.212 0.0023 -0.1367 -0.2270 + 288W W 295 2.404 4.698 1.277 0.1890 0.0099 0.0009 + 289W W 296 5.772 5.814 5.876 0.3195 0.1072 -0.0113 + 290W W 297 2.305 2.589 1.276 0.3423 -0.0951 0.0738 + 291W W 298 5.261 2.521 3.511 -0.1452 -0.1228 -0.0576 + 292W W 299 1.052 4.049 2.752 -0.0480 0.0044 -0.1126 + 293W W 300 4.458 3.623 3.737 -0.0526 0.0343 0.1016 + 294W W 301 3.629 3.485 3.814 -0.0879 -0.1220 -0.5874 + 295W W 302 4.098 3.967 5.193 0.1641 -0.1781 -0.0489 + 296W W 303 6.199 4.705 1.464 -0.0118 -0.0571 0.0117 + 297W W 304 6.601 6.448 3.925 -0.0905 0.1369 0.0840 + 298W W 305 5.734 3.266 4.696 0.0092 0.0904 -0.1935 + 299W W 306 6.271 1.551 5.082 -0.1070 0.6940 0.2629 + 300W W 307 3.810 2.095 2.003 -0.2153 0.0805 -0.0596 + 301W W 308 1.695 1.918 4.358 0.1840 0.1680 -0.1955 + 302W W 309 2.191 5.161 4.178 -0.0106 0.2465 0.1211 + 303W W 310 4.991 6.083 3.202 0.0228 -0.1087 0.2621 + 304W W 311 2.153 4.505 4.366 -0.1667 0.1613 -0.4160 + 305W W 312 3.139 5.746 4.263 0.2760 -0.2009 -0.0373 + 306W W 313 2.893 1.105 2.836 -0.5075 0.2879 0.1608 + 307W W 314 0.826 1.222 3.335 0.1286 0.2687 -0.1663 + 308W W 315 5.424 3.600 2.392 -0.0387 -0.4265 0.0808 + 309W W 316 2.049 1.670 0.420 -0.0098 0.0794 -0.0674 + 310W W 317 4.102 4.363 2.335 -0.0293 0.1982 -0.0734 + 311W W 318 3.031 2.197 5.681 0.2761 0.0078 -0.0462 + 312W W 319 1.546 1.747 3.344 0.0396 0.1620 -0.2244 + 313W W 320 1.291 0.610 0.047 -0.1545 -0.2268 -0.0571 + 314W W 321 3.547 1.517 4.523 0.2898 -0.0209 0.1862 + 315W W 322 4.912 2.532 1.494 -0.1597 0.0463 -0.0521 + 316W W 323 5.516 2.581 1.204 -0.0762 0.1968 -0.0611 + 317W W 324 2.384 2.507 4.029 0.3590 -0.0376 -0.4197 + 318W W 325 0.736 2.846 3.026 0.1879 0.2045 0.0893 + 319W W 326 5.916 0.721 4.579 0.1097 0.0510 -0.0479 + 320W W 327 6.410 4.172 5.121 -0.2195 0.0090 -0.1660 + 321W W 328 3.062 6.072 2.682 0.2969 0.0966 -0.3055 + 322W W 329 5.860 5.704 3.499 0.0454 0.2121 -0.3815 + 323W W 330 0.105 1.060 0.939 -0.2890 0.2601 -0.1701 + 324W W 331 2.010 5.458 0.820 0.2025 0.0232 -0.0239 + 325W W 332 5.636 3.317 3.152 -0.1361 0.1607 -0.1643 + 326W W 333 1.283 2.088 3.576 0.2260 0.0164 0.0852 + 327W W 334 3.712 2.625 0.175 -0.1060 0.0689 0.0895 + 328W W 335 3.237 0.312 1.313 -0.0214 -0.0773 0.0868 + 329W W 336 1.102 0.072 1.631 0.1134 0.0040 -0.3316 + 330W W 337 4.758 2.111 1.302 0.1558 0.1078 0.2361 + 331W W 338 6.661 3.031 2.117 -0.2084 0.1436 -0.1821 + 332W W 339 5.157 1.885 2.541 0.1218 0.0611 -0.4087 + 333W W 340 3.701 5.214 5.641 -0.0261 -0.2698 0.0348 + 334W W 341 0.916 1.594 3.678 -0.2059 0.0557 0.0838 + 335W W 342 1.841 2.837 1.127 -0.0177 -0.0816 0.0770 + 336W W 343 6.550 2.402 2.097 0.1232 -0.0395 0.0200 + 337W W 344 1.917 4.899 4.579 0.1492 0.3281 0.1784 + 338W W 345 6.140 0.561 1.911 0.0762 -0.0484 0.0685 + 339W W 346 5.580 6.491 6.784 -0.4625 0.0423 0.1879 + 340W W 347 2.810 0.489 0.376 -0.1031 0.0950 0.0582 + 341W W 348 1.248 5.841 5.217 0.0345 0.0434 0.1739 + 342W W 349 2.092 2.191 0.393 0.1777 -0.0723 0.0687 + 343W W 350 5.338 6.105 2.671 0.2112 0.1885 -0.2516 + 344W W 351 5.891 0.874 0.187 0.4692 0.1985 -0.0278 + 345W W 352 5.085 1.960 4.607 -0.2918 0.1221 0.0408 + 346W W 353 4.559 3.608 0.177 -0.1220 0.0085 0.1361 + 347W W 354 3.895 6.135 3.226 0.3305 0.2042 0.1937 + 348W W 355 2.793 2.228 3.730 -0.5008 -0.0013 -0.1520 + 349W W 356 0.238 5.973 3.341 -0.0069 -0.0455 -0.2203 + 350W W 357 4.244 6.487 0.059 -0.0564 0.0048 0.0079 + 351W W 358 6.110 1.654 5.540 -0.2387 0.1329 -0.0876 + 352W W 359 2.617 1.074 2.111 -0.0674 -0.0563 0.4472 + 353W W 360 5.292 5.974 4.173 0.1626 0.1362 -0.0256 + 354W W 361 0.143 6.470 5.454 -0.1921 -0.3321 -0.0871 + 355W W 362 6.776 4.170 4.764 -0.1825 0.1288 -0.0431 + 356W W 363 0.384 5.144 3.636 -0.0083 0.0914 0.1649 + 357W W 364 3.357 5.428 0.970 -0.0568 0.0191 0.0887 + 358W W 365 4.393 3.380 4.847 -0.1466 0.1239 0.1446 + 359W W 366 3.941 5.830 1.999 0.0256 0.0357 0.0258 + 360W W 367 0.802 1.981 0.370 -0.0088 0.0873 -0.1178 + 361W W 368 6.050 1.895 3.274 -0.0488 0.1383 0.1733 + 362W W 369 1.940 3.367 0.980 -0.0389 -0.1106 0.1080 + 363W W 370 5.432 1.233 6.738 -0.0699 0.0743 -0.5510 + 364W W 371 1.250 0.073 5.377 0.0888 -0.2433 0.2510 + 365W W 372 1.546 0.911 3.760 0.4204 0.1545 -0.1172 + 366W W 373 2.186 2.539 2.885 0.0366 0.0980 0.0634 + 367W W 374 0.011 6.138 0.682 0.0584 0.0365 0.0590 + 368W W 375 4.854 5.355 0.607 0.1593 0.1995 0.1440 + 369W W 376 3.725 3.813 0.120 -0.1498 -0.1359 -0.2339 + 370W W 377 1.197 6.209 3.745 0.0136 -0.2167 0.0952 + 371W W 378 4.551 5.555 3.787 -0.1520 -0.1612 0.1057 + 372W W 379 4.151 2.124 5.068 -0.0933 0.1997 -0.0037 + 373W W 380 6.413 4.471 4.501 -0.0462 0.1618 -0.0565 + 374W W 381 1.455 5.590 0.940 0.1752 -0.0007 -0.1826 + 375W W 382 5.723 4.003 3.914 0.1543 -0.0407 0.2464 + 376W W 383 3.708 2.636 4.593 0.0771 -0.1054 -0.2441 + 377W W 384 5.444 6.072 3.291 -0.1162 0.1891 0.2282 + 378W W 385 1.961 1.540 4.169 0.0533 -0.1175 -0.1764 + 379W W 386 0.457 4.532 3.515 0.0766 -0.1712 -0.1941 + 380W W 387 3.009 3.572 2.696 -0.1677 0.0319 -0.0615 + 381W W 388 6.822 3.826 2.131 -0.2674 -0.1431 0.0816 + 382W W 389 4.509 2.925 4.124 0.1226 -0.2985 0.1651 + 383W W 390 0.316 6.077 1.850 0.1088 -0.1579 -0.2755 + 384W W 391 1.946 6.300 5.534 -0.2766 -0.0470 -0.0319 + 385W W 392 4.633 3.501 1.761 0.3186 0.0242 -0.0467 + 386W W 393 3.671 0.022 2.852 0.1807 -0.2093 0.2073 + 387W W 394 3.565 6.726 1.174 -0.2450 -0.2451 -0.0148 + 388W W 395 2.621 3.254 6.551 0.0831 -0.2906 0.1618 + 389W W 396 4.504 4.636 2.866 -0.0143 -0.2573 -0.2113 + 390W W 397 3.434 2.168 2.380 0.2634 -0.0766 -0.0022 + 391W W 398 0.863 4.086 4.770 -0.0329 -0.2535 0.0311 + 392W W 399 1.023 0.296 4.109 0.1863 0.0391 -0.2049 + 393W W 400 5.995 3.657 0.570 -0.2718 -0.0156 0.0166 + 394W W 401 2.006 5.037 6.408 -0.0985 0.2940 0.0939 + 395W W 402 1.743 0.016 5.417 0.3486 0.1459 -0.1693 + 396W W 403 1.600 4.780 2.142 -0.0935 -0.0575 -0.0590 + 397W W 404 2.525 3.706 3.614 -0.2546 -0.1576 -0.2037 + 398W W 405 2.426 0.896 5.200 0.0255 -0.2387 0.1354 + 399W W 406 6.560 5.230 5.051 0.1385 -0.1568 -0.2523 + 400W W 407 0.205 4.938 6.617 -0.0965 0.2389 -0.0605 + 401W W 408 0.843 1.297 5.261 0.2432 0.1165 -0.2879 + 402W W 409 0.758 4.775 1.753 -0.1095 -0.2363 0.0719 + 403W W 410 0.420 1.776 1.983 0.1581 0.2675 -0.0151 + 404W W 411 2.114 0.194 3.832 -0.0293 -0.0371 -0.1689 + 405W W 412 1.858 5.470 3.900 -0.2576 0.1587 0.2204 + 406W W 413 5.242 3.337 2.783 0.0749 0.4053 -0.0167 + 407W W 414 4.966 5.874 5.796 -0.0645 0.3666 0.2444 + 408W W 415 2.733 6.209 5.687 0.0208 -0.0927 -0.0153 + 409W W 416 2.369 0.829 4.579 0.2562 -0.1898 0.0056 + 410W W 417 5.549 4.627 5.550 -0.0126 0.0087 0.1476 + 411W W 418 1.826 4.413 6.490 0.0958 -0.3839 0.3402 + 412W W 419 1.786 0.047 6.466 -0.3252 0.0367 -0.1676 + 413W W 420 1.634 6.216 2.826 0.0062 -0.4174 0.1329 + 414W W 421 5.046 2.880 4.343 0.2616 -0.2115 0.0528 + 415W W 422 6.364 4.596 3.660 -0.1996 0.2649 -0.0414 + 416W W 423 6.299 2.118 1.618 0.0720 0.0832 -0.3617 + 417W W 424 0.158 1.359 3.066 -0.2228 0.2924 0.1208 + 418W W 425 4.926 0.456 4.347 -0.2189 -0.1372 0.0916 + 419W W 426 2.889 1.346 0.551 -0.0797 0.1734 -0.2793 + 420W W 427 1.284 2.810 4.747 -0.0795 -0.2396 -0.0193 + 421W W 428 4.093 6.536 2.970 0.5537 -0.1911 -0.1191 + 422W W 429 1.450 4.675 4.931 -0.0410 -0.0476 -0.1351 + 423W W 430 4.219 1.590 5.084 -0.0007 -0.2994 -0.1296 + 424W W 431 0.363 5.119 1.557 -0.2507 0.0647 0.0318 + 425W W 432 1.710 4.218 6.051 -0.0679 0.3745 -0.2094 + 426W W 433 5.316 0.374 3.434 0.0758 0.0645 -0.0334 + 427W W 434 5.146 5.142 1.672 -0.3852 -0.3585 -0.0477 + 428W W 435 2.915 5.361 0.044 -0.0578 0.2492 -0.0040 + 429W W 436 3.241 5.758 6.457 0.0025 -0.1637 0.2565 + 430W W 437 5.873 6.448 4.411 0.2321 0.0793 -0.0125 + 431W W 438 5.566 2.284 4.732 0.0348 0.3598 -0.0159 + 432W W 439 2.958 5.961 3.158 0.0839 -0.0104 -0.0221 + 433W W 440 6.226 2.562 1.447 0.2905 -0.2134 0.0384 + 434W W 441 0.355 3.600 6.746 0.0296 0.0736 0.1459 + 435W W 442 4.969 3.100 1.813 -0.0773 -0.4467 -0.0328 + 436W W 443 5.388 5.543 3.493 0.2871 -0.0430 0.3530 + 437W W 444 5.225 6.197 3.709 -0.2020 0.1526 -0.0336 + 438W W 445 2.482 4.873 6.056 0.0241 -0.3608 -0.0961 + 439W W 446 0.771 0.915 6.457 -0.3503 -0.2689 0.2208 + 440W W 447 5.834 6.019 6.609 0.0016 0.1159 -0.0452 + 441W W 448 2.190 2.894 0.662 0.1237 0.0359 0.1935 + 442W W 449 6.142 0.256 4.463 0.1042 -0.0032 0.1952 + 443W W 450 5.837 5.313 4.267 -0.1600 -0.1254 -0.3057 + 444W W 451 5.905 6.114 0.641 0.1005 -0.2517 -0.1209 + 445W W 452 4.796 1.681 0.494 -0.2449 -0.2269 0.0821 + 446W W 453 4.203 5.246 1.335 -0.0960 0.2639 0.0419 + 447W W 454 0.370 3.641 3.405 -0.1286 0.0613 0.0584 + 448W W 455 3.602 0.293 1.626 0.1681 0.1834 -0.1916 + 449W W 456 2.390 2.413 0.786 -0.4373 0.1255 -0.1673 + 450W W 457 2.568 6.616 5.933 0.1223 -0.0719 0.1008 + 451W W 458 1.584 4.103 1.953 0.1224 0.0335 -0.2567 + 452W W 459 1.517 0.207 4.466 0.1411 0.1782 -0.2529 + 453W W 460 5.866 0.506 3.288 0.0708 0.0918 0.1921 + 454W W 461 1.453 3.874 4.422 -0.3103 -0.0985 -0.2818 + 455W W 462 5.658 4.577 5.049 -0.0269 0.2038 -0.0805 + 456W W 463 4.340 1.649 4.101 0.0144 0.2215 0.0914 + 457W W 464 0.236 4.204 3.168 -0.0601 -0.0562 -0.0003 + 458W W 465 0.407 5.474 4.057 -0.0311 -0.1814 0.2452 + 459W W 466 4.507 1.824 3.126 -0.0319 -0.1095 -0.1412 + 460W W 467 2.726 5.846 5.095 0.3415 0.0020 0.0554 + 461W W 468 5.031 3.766 1.615 -0.2692 0.0655 0.0748 + 462W W 469 5.143 0.736 6.623 -0.2314 -0.1162 0.2228 + 463W W 470 1.574 0.820 1.486 0.1438 0.3887 0.0482 + 464W W 471 1.417 6.411 2.308 -0.0629 0.1293 -0.2768 + 465W W 472 3.301 5.097 2.258 0.1287 0.1826 -0.1703 + 466W W 473 1.600 3.613 0.099 0.1803 0.3035 -0.1370 + 467W W 474 6.609 3.214 6.141 0.2501 -0.3061 0.0344 + 468W W 475 5.703 5.032 0.799 0.3910 -0.1664 -0.0148 + 469W W 476 0.445 3.323 0.851 0.1672 -0.1107 0.0311 + 470W W 477 0.116 3.465 5.858 -0.0924 -0.1094 0.0827 + 471W W 478 2.057 3.025 2.987 0.0074 0.0077 -0.0516 + 472W W 479 5.232 3.772 4.036 0.1387 -0.1029 -0.1965 + 473W W 480 0.437 4.468 5.512 -0.0125 0.1828 -0.1118 + 474W W 481 3.181 5.181 6.479 0.1637 -0.0410 0.0069 + 475W W 482 5.829 1.596 5.968 -0.1031 0.1948 -0.1043 + 476W W 483 2.457 3.381 0.646 0.2808 0.3199 -0.1650 + 477W W 484 1.715 1.748 5.720 0.0772 0.0327 -0.1196 + 478W W 485 4.816 0.388 1.404 -0.1872 -0.1150 0.0716 + 479W W 486 5.279 2.768 5.706 -0.0068 -0.1501 -0.0633 + 480W W 487 5.842 5.039 5.283 -0.0983 0.4435 -0.0700 + 481W W 488 1.278 1.810 5.455 0.0379 -0.1228 -0.0004 + 482W W 489 5.020 5.830 0.340 -0.1519 0.2013 -0.0496 + 483W W 490 0.795 0.241 5.548 -0.1942 0.1068 -0.2957 + 484W W 491 5.825 1.750 0.076 -0.1402 -0.1765 -0.4981 + 485W W 492 2.296 5.129 2.555 0.0464 -0.4197 0.1309 + 486W W 493 2.726 3.351 1.426 -0.1257 0.1753 -0.0845 + 487W W 494 3.474 0.770 6.802 -0.0829 -0.2091 -0.1837 + 488W W 495 4.174 6.265 0.568 0.0690 0.2938 -0.0311 + 489W W 496 0.605 3.548 4.792 -0.1152 0.0763 -0.2331 + 490W W 497 0.836 3.833 3.249 0.0850 -0.1483 0.0073 + 491W W 498 5.668 5.620 6.375 -0.1689 -0.1260 -0.0828 + 492W W 499 4.699 2.619 2.450 0.1033 0.1244 0.1767 + 493W W 500 2.482 4.638 3.378 0.0205 -0.1571 -0.0361 + 494W W 501 2.048 4.659 4.984 -0.0503 0.0502 -0.2457 + 495W W 502 3.844 5.787 3.644 -0.1571 0.0604 -0.0326 + 496W W 503 6.822 4.602 2.749 -0.1912 0.4366 0.0770 + 497W W 504 2.952 6.325 5.211 -0.2753 0.0257 0.3977 + 498W W 505 2.408 5.302 5.801 -0.0031 0.4968 -0.1392 + 499W W 506 4.136 5.971 1.017 -0.2044 0.0807 0.0020 + 500W W 507 2.146 6.762 6.844 0.1982 -0.1368 0.1350 + 501W W 508 1.371 4.439 0.282 0.0807 -0.1948 0.2450 + 502W W 509 1.243 0.585 1.808 0.0296 -0.1159 -0.3790 + 503W W 510 5.492 1.692 1.209 0.1185 0.1776 0.0052 + 504W W 511 5.239 3.809 0.911 -0.3311 0.3598 0.3204 + 505W W 512 6.708 1.960 1.948 0.0806 -0.1189 0.2931 + 506W W 513 4.849 6.323 6.818 -0.1526 0.6214 0.0146 + 507W W 514 6.419 1.828 0.792 0.0943 -0.0716 -0.2717 + 508W W 515 5.594 4.629 3.180 0.2257 0.2223 -0.1469 + 509W W 516 1.219 6.261 6.045 -0.1551 -0.0868 0.0475 + 510W W 517 6.554 6.098 5.226 0.1454 -0.3298 -0.1694 + 511W W 518 3.278 2.706 6.710 0.3695 -0.0638 0.0776 + 512W W 519 3.804 1.712 2.512 0.1487 -0.0725 0.0978 + 513W W 520 4.763 4.437 0.529 0.0699 0.1107 -0.2108 + 514W W 521 0.324 6.221 6.496 -0.1863 -0.3745 -0.0795 + 515W W 522 1.707 5.074 0.855 0.2109 -0.2708 -0.1107 + 516W W 523 3.909 3.780 5.681 0.0449 -0.2264 0.2418 + 517W W 524 5.620 5.100 5.758 -0.0822 -0.1915 0.1807 + 518W W 525 6.101 5.997 2.273 0.0407 0.0812 -0.0786 + 519W W 526 6.535 5.034 0.562 0.3039 -0.2361 0.0616 + 520W W 527 3.671 5.233 1.341 0.1434 -0.1383 0.1049 + 521W W 528 4.132 2.672 6.751 0.0659 0.0850 0.1528 + 522W W 529 4.407 5.850 3.377 0.2739 0.2192 0.0506 + 523W W 530 0.575 1.731 4.567 0.2178 -0.2707 -0.1466 + 524W W 531 1.953 0.401 0.717 0.0530 -0.0221 0.2075 + 525W W 532 2.776 0.226 6.703 -0.1211 -0.1766 0.0793 + 526W W 533 0.612 2.963 3.479 -0.2340 0.1666 0.2326 + 527W W 534 2.181 4.101 6.313 -0.1688 -0.0452 -0.0144 + 528W W 535 4.704 4.044 2.000 0.1945 0.0687 0.2410 + 529W W 536 0.208 0.070 0.336 0.0375 0.0437 0.0728 + 530W W 537 2.414 3.947 2.196 0.0202 0.2310 0.1323 + 531W W 538 6.069 1.400 3.414 0.2827 -0.3031 0.1211 + 532W W 539 5.076 5.492 5.516 0.0182 0.2412 -0.0204 + 533W W 540 2.921 5.049 4.664 0.3843 -0.1555 0.2196 + 534W W 541 6.644 6.542 4.968 -0.0985 0.1915 0.2624 + 535W W 542 0.423 2.836 0.075 0.3650 -0.1743 0.1658 + 536W W 543 5.593 1.649 2.454 -0.0115 0.0873 -0.0151 + 537W W 544 1.368 3.728 3.654 -0.1001 -0.0073 0.3255 + 538W W 545 2.702 5.432 0.710 -0.2739 0.1616 0.0972 + 539W W 546 2.889 2.592 5.367 0.2724 -0.1533 0.1833 + 540W W 547 3.263 1.102 4.549 -0.0867 0.3074 0.0284 + 541W W 548 3.331 4.399 0.895 0.0130 0.1153 0.1967 + 542W W 549 3.956 5.257 1.728 0.0415 0.0468 0.1338 + 543W W 550 3.079 2.972 3.467 -0.0571 0.1664 0.1155 + 544W W 551 6.022 4.229 1.359 -0.0524 0.0232 0.1272 + 545W W 552 3.501 4.740 2.950 0.0735 -0.0314 -0.0062 + 546W W 553 0.416 6.598 0.657 0.3176 0.1185 -0.1754 + 547W W 554 2.754 5.059 3.501 0.0878 -0.0974 0.0956 + 548W W 555 2.159 6.123 2.764 0.2929 0.1927 0.1603 + 549W W 556 6.183 5.274 0.836 -0.0133 0.4572 -0.1507 + 550W W 557 1.889 3.821 2.270 -0.1078 -0.4637 0.0512 + 551W W 558 6.683 2.967 1.560 -0.2074 0.1551 0.0005 + 552W W 559 5.790 1.832 1.726 -0.1828 0.1962 0.0889 + 553W W 560 1.432 6.686 2.800 -0.4048 0.2464 0.0694 + 554W W 561 4.834 1.512 4.631 0.1129 -0.0408 -0.2167 + 555W W 562 5.081 3.533 6.109 -0.0533 0.3073 0.1993 + 556W W 563 0.517 4.340 5.020 -0.1599 0.1054 0.0035 + 557W W 564 6.455 2.379 5.703 -0.4620 0.2789 0.0274 + 558W W 565 3.949 2.955 5.449 -0.1556 -0.0012 -0.0212 + 559W W 566 1.676 5.637 2.015 0.0793 -0.0895 -0.1808 + 560W W 567 1.486 3.428 4.597 0.0448 0.1134 -0.0462 + 561W W 568 5.498 5.926 2.248 0.0020 -0.1850 0.1454 + 562W W 569 2.339 0.229 2.450 -0.0277 -0.1415 0.0215 + 563W W 570 1.852 2.845 6.276 0.1768 -0.2959 0.2027 + 564W W 571 4.712 4.776 3.620 0.1615 0.2712 0.1001 + 565W W 572 4.727 0.889 1.673 0.0100 0.2812 0.2228 + 566W W 573 0.151 1.448 2.261 0.0237 -0.1184 -0.3712 + 567W W 574 0.623 3.368 5.755 0.1126 0.0010 -0.1149 + 568W W 575 0.900 4.599 2.655 -0.0296 0.0732 0.4771 + 569W W 576 6.769 0.611 4.843 -0.0019 -0.0383 -0.2303 + 570W W 577 3.358 1.107 5.869 -0.2456 0.1126 -0.2929 + 571W W 578 3.548 2.062 6.418 0.5223 -0.0911 -0.0614 + 572W W 579 0.588 5.654 3.584 -0.2733 -0.2206 -0.2231 + 573W W 580 4.877 2.667 6.037 -0.0179 -0.2783 0.3172 + 574W W 581 1.888 2.483 0.735 -0.0241 0.1600 -0.2190 + 575W W 582 6.149 1.310 6.274 -0.0829 0.2049 0.1426 + 576W W 583 3.890 6.297 2.066 0.0694 -0.0963 -0.2437 + 577W W 584 1.942 4.372 3.872 0.0529 -0.1840 0.0352 + 578W W 585 1.207 2.254 0.573 0.2285 0.2458 0.0189 + 579W W 586 5.913 5.289 6.093 0.1766 -0.0306 0.1302 + 580W W 587 4.393 4.509 5.444 -0.3352 -0.0793 -0.2230 + 581W W 588 0.480 1.628 4.020 0.2721 0.3162 0.1885 + 582W W 589 6.350 5.911 5.797 0.2336 -0.1102 -0.2980 + 583W W 590 2.840 0.361 2.659 -0.0622 0.1074 -0.0022 + 584W W 591 4.054 5.362 5.282 0.2741 -0.1307 0.0444 + 585W W 592 3.737 2.781 1.470 -0.0882 0.1023 -0.1685 + 586W W 593 6.576 2.179 0.406 0.1561 -0.2247 0.1096 + 587W W 594 0.524 0.826 6.032 -0.3134 -0.3336 0.0331 + 588W W 595 1.542 3.734 5.267 0.1369 -0.0281 -0.1178 + 589W W 596 5.001 1.351 1.773 0.0453 -0.0045 0.0723 + 590W W 597 5.716 1.106 3.589 0.1726 0.0256 0.0298 + 591W W 598 0.877 5.810 6.007 0.2912 -0.0170 0.6356 + 592W W 599 1.459 6.216 1.293 -0.0539 0.0067 0.3740 + 593W W 600 2.428 2.023 0.027 0.0395 0.0828 -0.0644 + 594W W 601 6.230 5.733 6.296 0.1501 0.2251 -0.0765 + 595W W 602 5.190 4.996 0.763 0.2769 0.1015 0.4202 + 596W W 603 0.209 2.039 0.427 0.0842 0.0484 -0.1379 + 597W W 604 0.967 4.602 4.840 -0.3806 0.1741 0.0048 + 598W W 605 5.611 5.302 1.718 -0.3083 0.2039 -0.2952 + 599W W 606 3.916 1.606 6.595 -0.0130 -0.0685 -0.0825 + 600W W 607 4.381 2.686 0.652 -0.1220 0.1265 0.3623 + 601W W 608 3.380 1.290 6.830 0.0139 -0.2828 0.1537 + 602W W 609 0.949 2.728 5.130 -0.1710 0.0280 -0.2718 + 603W W 610 3.768 2.187 6.839 0.0852 -0.1053 0.2101 + 604W W 611 4.392 6.161 6.438 -0.1795 -0.3236 -0.2394 + 605W W 612 1.956 5.676 0.153 0.0012 -0.0887 0.0074 + 606W W 613 2.640 6.322 2.897 -0.2238 -0.1370 -0.1773 + 607W W 614 1.299 5.625 6.626 -0.1359 0.1910 0.2122 + 608W W 615 4.740 4.427 3.277 0.0501 -0.1125 0.2607 + 609W W 616 0.393 4.724 2.446 -0.1145 0.0822 0.0772 + 610W W 617 0.220 5.535 1.872 -0.3518 0.0491 0.0384 + 611W W 618 6.185 5.594 4.946 0.1534 0.0117 -0.0060 + 612W W 619 5.646 5.800 5.015 -0.2122 -0.0750 0.0560 + 613W W 620 0.713 2.263 6.430 0.2905 0.1396 0.1701 + 614W W 621 1.593 6.105 1.881 0.0816 0.2072 -0.1741 + 615W W 622 2.709 5.082 3.024 -0.1778 -0.3352 -0.2222 + 616W W 623 1.560 0.300 1.604 0.2584 -0.2335 -0.0966 + 617W W 624 2.931 4.536 3.656 0.0647 -0.3099 0.1890 + 618W W 625 1.135 5.181 1.805 -0.0967 0.1783 0.0574 + 619W W 626 1.243 4.558 1.820 -0.0349 0.1091 -0.1333 + 620W W 627 3.827 5.701 1.465 -0.2678 -0.2503 0.1630 + 621W W 628 4.021 4.955 4.766 -0.0796 0.2176 -0.2306 + 622W W 629 6.609 5.539 1.852 0.3948 0.0690 0.3702 + 623W W 630 0.813 6.362 4.834 -0.0386 -0.5323 -0.1400 + 624W W 631 4.695 0.422 0.677 0.2515 0.3345 -0.1415 + 625W W 632 0.101 2.898 4.051 0.1289 -0.3844 -0.3424 + 626W W 633 5.962 6.782 6.672 -0.1439 0.2285 -0.0646 + 627W W 634 0.713 1.173 3.859 0.0511 -0.1109 -0.0486 + 628W W 635 5.588 0.972 2.785 -0.1980 0.0765 -0.0804 + 629W W 636 2.495 3.074 5.743 0.0771 -0.1352 -0.1093 + 630W W 637 5.841 2.514 4.339 -0.0007 -0.0440 0.1346 + 631W W 638 2.909 3.910 2.031 -0.2152 -0.2193 -0.2233 + 632W W 639 4.405 1.202 4.222 0.1099 -0.1553 -0.2900 + 633W W 640 6.703 4.618 4.929 -0.2257 -0.3026 0.2121 + 634W W 641 2.390 5.121 4.657 -0.1105 -0.1752 -0.1258 + 635W W 642 1.939 3.720 0.625 -0.2064 0.0519 -0.1487 + 636W W 643 3.737 0.269 6.600 -0.1817 0.0729 0.3815 + 637W W 644 2.736 1.065 1.027 0.0308 0.0672 0.1709 + 638W W 645 5.470 2.793 4.637 -0.1683 -0.0558 -0.2176 + 639W W 646 3.412 0.818 3.439 -0.0917 0.0350 0.0564 + 640W W 647 1.030 3.538 1.078 0.1257 -0.2451 0.0432 + 641W W 648 6.563 1.731 3.503 0.0929 -0.0434 0.2956 + 642W W 649 1.182 3.122 0.659 0.0370 -0.0257 -0.0863 + 643W W 650 5.302 1.262 3.793 0.1051 0.0893 -0.1732 + 644W W 651 0.821 2.055 1.792 0.2275 0.0001 0.0849 + 645W W 652 1.727 2.383 1.226 -0.1558 0.4098 0.2171 + 646W W 653 2.371 5.169 1.255 -0.3477 -0.1655 -0.1677 + 647W W 654 6.764 6.781 5.890 -0.4199 -0.0478 -0.2005 + 648W W 655 4.347 2.121 4.235 0.0634 0.0731 -0.0656 + 649W W 656 0.217 6.023 3.910 0.3246 0.1372 0.2738 + 650W W 657 4.427 4.840 6.572 0.0743 -0.0107 0.0701 + 651W W 658 0.888 2.899 1.629 -0.0333 0.1938 0.0136 + 652W W 659 0.472 4.340 6.024 -0.0904 -0.0081 0.3505 + 653W W 660 2.382 5.721 1.032 0.0609 -0.2232 -0.4483 + 654W W 661 2.178 5.879 1.998 0.1039 -0.1759 -0.0318 + 655W W 662 2.003 3.738 3.589 -0.0135 -0.0253 0.1404 + 656W W 663 6.847 4.460 3.579 -0.1762 -0.0305 -0.3667 + 657W W 664 5.098 2.576 6.534 0.1771 -0.2960 -0.0343 + 658W W 665 2.656 4.980 3.975 -0.0054 -0.0148 0.0050 + 659W W 666 3.171 5.265 4.302 0.0770 -0.3479 0.0250 + 660W W 667 5.770 2.805 1.605 0.1381 0.1122 -0.2142 + 661W W 668 2.173 0.615 2.125 -0.1599 0.2624 -0.2308 + 662W W 669 4.478 5.515 0.227 0.0714 0.3718 -0.0586 + 663W W 670 2.722 1.748 4.904 0.0923 0.0638 -0.1170 + 664W W 671 0.904 1.520 4.225 0.2258 -0.1267 -0.0120 + 665W W 672 0.388 2.100 6.058 -0.1475 0.0126 -0.1595 + 666W W 673 1.356 4.164 6.523 -0.3436 -0.1260 0.0729 + 667W W 674 4.895 6.788 0.697 -0.0908 -0.2103 -0.1503 + 668W W 675 4.966 3.529 4.890 0.4256 -0.1591 0.2972 + 669W W 676 0.773 1.735 5.570 -0.0063 -0.0073 -0.2090 + 670W W 677 1.501 2.878 1.529 0.0919 -0.0985 0.0544 + 671W W 678 6.466 4.634 5.962 0.1397 0.0092 0.0601 + 672W W 679 2.537 1.580 0.265 0.0119 0.0876 -0.0356 + 673W W 680 5.932 3.145 3.638 -0.0473 0.0930 0.1509 + 674W W 681 4.144 3.919 4.689 0.0681 -0.2231 -0.3571 + 675W W 682 6.619 5.404 0.952 -0.2236 -0.0474 0.0535 + 676W W 683 5.305 0.931 1.774 0.0084 -0.1537 0.2862 + 677W W 684 5.143 4.725 3.443 -0.1284 0.0106 -0.0953 + 678W W 685 6.388 1.885 4.724 0.2227 -0.2674 0.0656 + 679W W 686 5.017 0.044 5.123 -0.0565 -0.2458 0.2200 + 680W W 687 0.704 6.151 3.850 -0.1196 -0.2871 0.1119 + 681W W 688 3.489 4.675 6.301 0.3064 -0.1550 0.0200 + 682W W 689 3.344 3.171 0.022 -0.2885 -0.3833 -0.2026 + 683W W 690 0.419 4.571 0.188 -0.1364 0.3669 0.4366 + 684W W 691 5.146 3.218 5.321 0.1928 -0.2356 0.3105 + 685W W 692 2.342 6.778 2.092 0.0051 0.2779 0.1069 + 686W W 693 5.635 0.365 5.810 0.0309 0.0395 -0.0806 + 687W W 694 1.183 3.537 4.088 0.2591 0.0757 -0.0816 + 688W W 695 0.438 0.559 2.236 -0.1484 -0.4444 -0.2394 + 689W W 696 2.379 0.547 3.527 -0.0244 0.1017 0.2506 + 690W W 697 0.475 2.159 0.009 0.2703 -0.3012 -0.1089 + 691W W 698 4.404 0.538 0.223 -0.1539 0.2160 -0.1340 + 692W W 699 1.660 4.894 5.405 0.1229 0.0627 -0.2308 + 693W W 700 5.116 4.201 4.292 -0.0978 0.3077 -0.0713 + 694W W 701 3.646 2.148 4.943 0.0951 0.1619 -0.0496 + 695W W 702 2.718 5.851 0.407 -0.0038 -0.0206 -0.2050 + 696W W 703 4.491 5.024 0.280 0.2509 0.3698 -0.5079 + 697W W 704 0.459 0.230 0.937 -0.0870 -0.0433 -0.1594 + 698W W 705 6.658 2.047 3.838 0.1553 0.1441 0.0552 + 699W W 706 5.627 5.282 2.216 0.1091 -0.1944 -0.1653 + 700W W 707 6.241 4.828 4.906 -0.3438 0.0302 -0.0407 + 701W W 708 3.604 1.561 6.175 -0.1130 -0.0112 -0.1190 + 702W W 709 3.223 3.460 1.377 -0.2144 -0.0940 0.2220 + 703W W 710 4.421 4.786 1.284 -0.1441 -0.3728 -0.0724 + 704W W 711 0.824 1.487 1.152 0.3835 -0.3727 0.3733 + 705W W 712 4.831 6.525 3.300 -0.0616 -0.3356 -0.1944 + 706W W 713 0.477 4.237 2.655 0.0053 -0.1423 0.1092 + 707W W 714 1.107 3.352 1.611 -0.0126 -0.1771 -0.0148 + 708W W 715 4.948 1.060 3.528 -0.3527 -0.0623 -0.0104 + 709W W 716 1.015 2.885 1.149 -0.0858 0.1276 -0.0446 + 710W W 717 1.766 0.516 6.612 -0.1769 -0.0680 -0.4108 + 711W W 718 4.748 4.016 4.005 0.1646 -0.0188 0.1326 + 712W W 719 2.679 0.214 5.729 0.1477 0.1940 -0.4206 + 713W W 720 4.408 6.488 2.468 -0.1473 0.2875 -0.0511 + 714W W 721 4.754 3.241 4.528 -0.4546 -0.5713 -0.3479 + 715W W 722 5.570 6.723 4.850 0.2175 0.2405 -0.2158 + 716W W 723 1.179 2.736 3.227 0.0369 -0.0914 0.0458 + 717W W 724 0.668 2.917 5.538 -0.2051 0.2544 0.1804 + 718W W 725 4.992 1.136 4.872 0.0598 0.0460 0.1918 + 719W W 726 1.185 4.986 5.222 -0.0897 -0.2580 0.0036 + 720W W 727 2.395 5.399 3.731 0.1364 -0.2518 -0.0163 + 721W W 728 4.261 2.370 5.473 -0.0207 -0.1503 -0.2963 + 722W W 729 5.106 1.748 6.464 -0.1548 0.0325 -0.1342 + 723W W 730 3.332 5.688 3.356 -0.0021 0.2558 0.0464 + 724W W 731 3.836 4.722 6.820 -0.1793 0.0879 0.0880 + 725W W 732 4.941 3.182 5.804 -0.1109 -0.0098 -0.1326 + 726W W 733 6.263 0.214 2.317 0.0522 -0.1239 -0.0589 + 727W W 734 2.055 0.701 0.279 0.0221 0.0594 -0.0187 + 728W W 735 3.025 1.513 1.746 -0.0883 -0.0281 0.0798 + 729W W 736 5.068 6.804 1.589 0.0159 -0.1187 -0.2317 + 730W W 737 4.302 5.662 6.598 -0.1401 0.2242 -0.0442 + 731W W 738 1.057 0.501 0.455 0.2625 -0.1092 0.1298 + 732W W 739 5.180 2.263 6.168 0.1994 -0.2760 0.0671 + 733W W 740 2.440 4.605 0.358 0.1240 0.2556 -0.0708 + 734W W 741 6.232 0.949 2.723 0.2139 0.0430 -0.2277 + 735W W 742 2.187 5.718 4.205 -0.3997 -0.3289 -0.3298 + 736W W 743 6.554 4.172 3.248 -0.2417 0.1545 -0.2634 + 737W W 744 6.271 6.447 2.109 -0.1805 -0.1350 -0.1281 + 738W W 745 1.142 4.821 2.253 -0.1091 0.0834 0.2973 + 739W W 746 2.970 1.724 4.437 0.0243 -0.0901 -0.1206 + 740W W 747 4.603 5.316 4.300 -0.0618 0.0617 0.1853 + 741W W 748 4.115 0.530 0.668 -0.0369 0.3359 -0.3083 + 742W W 749 4.288 4.505 0.059 -0.1485 -0.0153 0.1767 + 743W W 750 3.946 0.382 4.541 0.1995 -0.0528 0.1838 + 744W W 751 5.941 5.039 2.468 -0.2375 0.1448 0.2124 + 745W W 752 4.154 5.238 6.284 -0.1293 -0.1256 0.3339 + 746W W 753 4.140 4.282 2.986 0.1222 0.1706 0.1013 + 747W W 754 1.749 1.465 2.585 -0.4695 -0.2727 -0.1067 + 748W W 755 3.216 3.276 2.316 0.3096 -0.1402 0.3723 + 749W W 756 2.747 0.136 1.286 0.1724 0.1219 -0.1247 + 750W W 757 2.352 5.472 5.247 0.3370 -0.0119 0.0270 + 751W W 758 3.877 4.271 0.340 -0.2532 0.0389 -0.0027 + 752W W 759 6.329 5.235 6.353 0.0696 0.1790 0.1820 + 753W W 760 3.222 0.497 5.423 0.1061 0.3185 0.2656 + 754W W 761 1.490 4.725 3.527 0.0674 -0.1594 0.0196 + 755W W 762 1.997 0.073 1.483 -0.1868 -0.0089 0.0722 + 756W W 763 5.941 3.248 5.141 -0.0833 0.0256 0.2577 + 757W W 764 2.527 3.358 2.812 -0.1404 -0.1486 -0.1884 + 758W W 765 0.723 5.422 1.799 -0.2425 -0.0057 -0.1496 + 759W W 766 0.840 5.939 2.570 0.0819 -0.3299 -0.2441 + 760W W 767 0.245 2.351 1.304 -0.1593 -0.1758 0.0605 + 761W W 768 1.231 5.895 3.009 0.0016 -0.0763 -0.3613 + 762W W 769 2.137 1.964 0.858 -0.0562 0.3051 -0.2582 + 763W W 770 2.972 2.682 5.820 -0.0829 -0.1820 -0.2242 + 764W W 771 2.065 3.536 6.696 -0.0315 -0.0845 0.2791 + 765W W 772 0.066 1.878 4.761 0.0730 0.2194 -0.1557 + 766W W 773 5.652 2.560 6.749 -0.0931 -0.2086 -0.2421 + 767W W 774 6.783 6.191 2.972 -0.0202 -0.0584 -0.1374 + 768W W 775 0.918 2.266 4.830 0.2742 0.1427 -0.0601 + 769W W 776 5.128 2.072 0.406 0.1581 -0.0344 -0.0172 + 770W W 777 3.578 5.361 2.997 -0.1769 -0.0807 0.0479 + 771W W 778 1.675 0.942 0.050 -0.2576 0.3042 -0.4780 + 772W W 779 5.614 3.542 4.324 0.4964 -0.0957 0.0814 + 773W W 780 1.197 6.834 3.683 0.0609 0.1282 0.1975 + 774W W 781 3.429 6.012 3.903 -0.0332 0.0594 0.1268 + 775W W 782 6.310 2.861 5.021 0.2546 0.1090 0.0656 + 776W W 783 4.862 4.609 1.073 0.1368 0.3383 0.4071 + 777W W 784 4.646 6.199 0.978 -0.0776 -0.0534 -0.0401 + 778W W 785 5.142 0.283 0.370 0.2298 0.0802 0.1284 + 779W W 786 5.919 5.180 1.287 -0.1224 -0.2878 -0.0675 + 780W W 787 5.668 1.835 5.520 0.0228 -0.3660 0.0210 + 781W W 788 2.282 0.314 6.584 -0.2180 -0.0147 -0.3301 + 782W W 789 2.939 2.800 4.849 -0.2260 -0.0929 -0.1528 + 783W W 790 4.319 4.809 1.809 0.2474 0.0341 -0.1882 + 784W W 791 5.076 1.261 0.299 0.1792 0.0862 0.1161 + 785W W 792 3.045 5.808 0.851 0.2130 -0.0926 -0.0784 + 786W W 793 5.003 1.563 1.237 -0.0470 -0.0513 -0.0378 + 787W W 794 0.511 4.005 3.666 -0.0834 -0.1636 0.0507 + 788W W 795 6.557 6.459 1.082 -0.4306 -0.1683 -0.2837 + 789W W 796 1.185 3.102 6.579 -0.1343 -0.2153 0.0217 + 790W W 797 5.674 4.804 1.473 0.1047 0.6117 0.2175 + 791W W 798 1.104 2.228 6.728 -0.2313 0.0323 -0.3070 + 792W W 799 1.235 4.499 5.384 0.2455 -0.0682 -0.1610 + 793W W 800 4.561 0.774 3.953 0.2298 -0.1532 -0.2697 + 794W W 801 1.479 0.454 4.037 -0.2068 0.1586 0.1049 + 795W W 802 5.813 1.401 0.922 0.0525 0.1975 -0.2025 + 796W W 803 2.289 4.162 3.525 -0.2809 0.0447 0.0880 + 797W W 804 6.300 0.988 1.097 -0.0811 -0.0613 -0.0255 + 798W W 805 2.717 0.508 2.193 -0.0152 -0.4152 -0.0141 + 799W W 806 3.853 0.773 5.368 -0.2043 -0.0539 0.2804 + 800W W 807 1.828 2.057 2.807 0.2376 0.0297 -0.1600 + 801W W 808 5.206 3.048 6.202 0.1382 -0.1105 0.0254 + 802W W 809 4.424 2.931 3.614 0.0013 0.1260 0.1769 + 803W W 810 1.597 6.607 6.840 0.2219 -0.0033 0.1530 + 804W W 811 4.026 4.877 0.984 0.0708 0.1179 -0.1955 + 805W W 812 0.360 2.925 4.544 0.0725 0.1459 -0.1505 + 806W W 813 2.612 6.429 4.046 0.3208 -0.1494 0.0727 + 807W W 814 1.576 4.910 3.064 0.0161 -0.1945 0.1031 + 808W W 815 6.503 5.316 5.816 0.0483 0.0177 0.1324 + 809W W 816 2.914 5.736 1.732 -0.1036 -0.0467 -0.1238 + 810W W 817 6.195 2.150 2.778 0.0359 0.1687 0.2007 + 811W W 818 4.131 1.572 3.565 0.2448 0.1606 0.2295 + 812W W 819 6.096 5.741 0.930 0.2659 -0.1713 0.1576 + 813W W 820 5.774 3.068 4.211 -0.0690 -0.3359 0.1768 + 814W W 821 6.786 4.864 2.327 0.1325 0.3087 -0.3132 + 815W W 822 5.649 4.529 0.618 -0.4087 0.2645 0.0988 + 816W W 823 3.812 5.743 6.449 0.0870 -0.1040 0.2270 + 817W W 824 5.809 2.555 5.768 -0.0105 -0.1048 0.0255 + 818W W 825 2.229 0.116 5.216 -0.2745 -0.3159 0.0511 + 819W W 826 5.092 1.131 5.384 -0.0045 -0.0718 0.3493 + 820W W 827 4.551 0.460 2.028 -0.1349 0.1932 -0.1997 + 821W W 828 1.726 4.314 5.184 -0.2160 0.0253 0.0608 + 822W W 829 4.849 4.734 1.902 0.0161 -0.0459 0.1350 + 823W W 830 6.835 1.620 3.911 -0.0115 0.0197 -0.1189 + 824W W 831 1.474 0.362 6.253 0.1373 -0.1508 -0.1798 + 825W W 832 5.864 5.110 6.587 -0.2120 -0.0474 0.1201 + 826W W 833 2.383 6.268 0.362 -0.0610 0.0039 -0.0833 + 827W W 834 4.105 4.469 4.595 0.1058 -0.0354 -0.1263 + 828W W 835 6.260 6.345 6.553 -0.3066 0.4145 -0.0708 + 829W W 836 5.084 0.924 2.592 -0.2636 0.4483 0.2776 + 830W W 837 4.653 6.473 1.425 0.2263 0.1332 -0.0465 + 831W W 838 6.835 0.853 3.045 0.1782 -0.1573 0.2888 + 832W W 839 1.157 6.390 5.213 0.1757 0.1051 0.0087 + 833W W 840 5.385 0.891 3.253 -0.0918 0.2904 0.2305 + 834W W 841 0.108 1.706 2.709 -0.1430 0.2506 -0.0957 + 835W W 842 3.713 6.146 5.419 -0.3891 -0.0220 -0.3093 + 836W W 843 3.859 1.886 5.898 0.1020 -0.3030 -0.1438 + 837W W 844 0.054 3.225 0.054 -0.0652 0.0242 -0.1851 + 838W W 845 0.446 2.737 6.391 0.0755 -0.0747 0.0342 + 839W W 846 5.329 1.796 3.960 0.2113 -0.1501 0.3010 + 840W W 847 5.150 5.009 5.846 0.1098 0.1446 -0.1178 + 841W W 848 1.921 0.203 2.010 -0.0972 -0.1369 0.4296 + 842W W 849 0.870 4.736 4.327 -0.1702 0.0320 -0.0553 + 843W W 850 6.454 1.951 5.384 0.2031 -0.4330 -0.0422 + 844W W 851 6.722 2.409 1.587 0.3162 -0.0147 0.1352 + 845W W 852 4.352 3.754 3.088 0.2108 -0.0995 0.0722 + 846W W 853 0.669 5.909 5.016 0.2515 0.0971 -0.1332 + 847W W 854 6.093 4.765 6.231 0.0364 0.2703 0.1308 + 848W W 855 5.007 1.883 3.029 0.1424 0.0944 -0.0693 + 849W W 856 3.211 2.419 4.573 -0.0497 0.3754 0.0357 + 850W W 857 3.959 6.146 6.722 0.1879 -0.2309 -0.0264 + 851W W 858 3.669 4.000 4.399 0.2817 0.2829 0.0781 + 852W W 859 1.969 1.013 3.954 0.1793 -0.0603 0.2355 + 853W W 860 0.297 6.456 4.962 -0.0918 0.1385 -0.0361 + 854W W 861 0.328 4.087 0.016 0.1689 0.1781 -0.0170 + 855W W 862 4.144 3.975 6.808 0.2910 -0.1687 0.1616 + 856W W 863 1.223 4.890 3.999 0.1039 0.2374 -0.1584 + 857W W 864 0.155 4.955 5.182 -0.0191 0.0018 0.0241 + 858W W 865 5.266 3.273 4.580 0.1539 -0.0232 -0.2392 + 859W W 866 3.569 3.957 0.640 0.0770 0.1460 0.0518 + 860W W 867 3.188 4.113 5.121 0.1538 0.1360 -0.1403 + 861W W 868 2.587 3.433 6.084 0.1578 -0.2953 -0.1367 + 862W W 869 2.117 4.179 0.407 0.0392 0.2389 -0.0889 + 863W W 870 3.663 1.532 0.788 0.0556 0.0954 0.1455 + 864W W 871 1.847 2.184 1.817 0.1339 0.1255 -0.0699 + 865W W 872 5.598 4.145 6.147 0.2262 0.1453 0.2439 + 866W W 873 3.883 1.096 6.694 -0.1110 -0.0650 -0.0592 + 867W W 874 2.105 1.089 2.723 -0.0828 -0.0051 -0.2449 + 868W W 875 3.383 6.692 6.351 -0.0330 0.1178 -0.0389 + 869W W 876 0.315 2.576 3.068 -0.0320 0.1027 -0.1499 + 870W W 877 3.949 1.910 3.867 0.2522 -0.0007 0.0927 + 871W W 878 0.929 5.207 4.757 0.0431 -0.2212 -0.1700 + 872W W 879 6.034 5.723 4.032 -0.2226 -0.2267 0.1562 + 873W W 880 2.473 3.871 0.770 0.0945 0.2607 0.0729 + 874W W 881 2.983 5.334 5.170 -0.1022 -0.1311 -0.0024 + 875W W 882 6.535 6.326 0.287 -0.2374 0.3338 0.1076 + 876W W 883 5.102 0.601 5.231 -0.1050 0.1249 -0.1646 + 877W W 884 1.231 4.283 2.275 0.0854 -0.0329 0.3691 + 878W W 885 1.318 5.080 5.789 -0.2252 0.0816 -0.2050 + 879W W 886 0.149 0.635 0.283 -0.0212 0.2265 -0.0231 + 880W W 887 0.684 5.205 4.314 -0.0471 0.2891 -0.0150 + 881W W 888 4.175 2.087 2.495 -0.0512 0.2080 0.4181 + 882W W 889 0.059 0.347 6.729 0.2304 -0.0753 -0.2042 + 883W W 890 2.702 5.721 6.480 -0.2504 0.0273 -0.0005 + 884W W 891 2.962 3.813 6.161 0.0760 -0.1897 -0.2387 + 885W W 892 1.681 6.331 4.265 -0.1546 0.1696 0.0934 + 886W W 893 0.415 4.884 6.106 -0.3624 -0.2966 -0.1468 + 887W W 894 5.492 5.093 6.254 -0.2910 -0.0244 0.4221 + 888W W 895 6.128 5.396 2.950 -0.0949 -0.1031 0.2409 + 889W W 896 1.044 3.041 3.761 0.1026 0.1222 0.0306 + 890W W 897 4.748 1.628 0.005 -0.2873 -0.1606 -0.2814 + 891W W 898 2.720 5.485 4.739 -0.0529 -0.2283 0.0807 + 892W W 899 0.722 3.368 3.137 -0.0423 -0.1344 0.1056 + 893W W 900 0.692 5.690 3.024 -0.0239 0.0777 0.3101 + 894W W 901 1.000 4.125 1.826 -0.2649 0.0261 -0.1437 + 895W W 902 3.027 2.236 6.613 -0.2928 0.4116 -0.1268 + 896W W 903 6.089 4.347 0.356 -0.1192 0.2608 0.0711 + 897W W 904 5.729 2.669 2.310 0.1202 -0.3154 0.0283 + 898W W 905 1.953 0.938 5.557 0.0201 0.1849 -0.0481 + 899W W 906 3.617 4.189 6.680 -0.0458 -0.2330 0.0130 + 900W W 907 1.103 2.773 5.775 -0.0229 0.0981 -0.3139 + 901W W 908 3.190 5.975 5.596 0.1074 -0.1244 0.0720 + 902W W 909 1.060 6.102 5.612 0.0585 -0.0518 0.3629 + 903W W 910 2.578 0.716 6.813 -0.0207 0.2251 0.0038 + 904W W 911 6.653 5.883 1.011 -0.5334 -0.1890 -0.0056 + 905W W 912 0.702 3.799 0.229 0.1445 0.0446 0.0609 + 906W W 913 6.387 3.293 4.822 -0.0780 -0.1362 -0.0046 + 907W W 914 3.621 5.689 5.586 -0.1045 0.1532 0.0335 + 908W W 915 1.859 5.731 5.158 0.0741 0.2073 -0.2052 + 909W W 916 1.285 1.293 2.826 0.3495 0.0902 -0.1787 + 910W W 917 6.729 4.260 0.344 0.0510 -0.2705 -0.1797 + 911W W 918 3.389 3.513 4.353 0.0676 0.2922 -0.1362 + 912W W 919 5.288 5.595 2.989 -0.0370 -0.0631 0.0769 + 913W W 920 4.157 2.362 0.314 0.1259 0.0463 0.1110 + 914W W 921 3.038 6.648 6.784 0.1590 0.2601 0.0432 + 915W W 922 5.066 4.264 1.862 0.0625 -0.0698 0.3130 + 916W W 923 0.134 1.158 4.804 -0.1196 0.0386 -0.1130 + 917W W 924 3.331 1.536 0.432 0.0083 -0.2761 0.0454 + 918W W 925 3.150 4.978 3.787 0.0162 0.1707 -0.0033 + 919W W 926 6.795 1.030 1.991 0.2608 0.1055 -0.1319 + 920W W 927 4.324 0.093 2.781 0.0859 -0.1964 -0.0944 + 921W W 928 2.296 0.492 4.951 -0.0345 -0.3388 0.3677 + 922W W 929 6.041 5.423 5.630 0.0610 0.0423 -0.0043 + 923W W 930 4.984 4.353 3.677 0.2757 0.1286 -0.1238 + 924W W 931 0.715 1.595 1.627 -0.2570 -0.1324 0.1659 + 925W W 932 1.361 2.099 1.676 0.1299 -0.0671 -0.1800 + 926W W 933 0.673 0.424 2.698 -0.4025 -0.2223 0.1335 + 927W W 934 0.419 1.054 0.280 -0.1864 -0.0521 0.1494 + 928W W 935 3.300 1.903 6.019 0.3352 -0.0303 0.0111 + 929W W 936 4.304 6.425 3.382 -0.0492 0.2279 -0.2131 + 930W W 937 3.319 2.990 1.761 -0.0483 -0.0550 0.4097 + 931W W 938 5.677 0.351 1.124 -0.0055 0.0698 -0.0117 + 932W W 939 0.246 5.411 5.855 -0.1574 0.1726 0.0725 + 933W W 940 2.041 4.337 1.461 0.0852 -0.0137 -0.3983 + 934W W 941 0.967 1.891 2.731 0.1777 0.1537 -0.1930 + 935W W 942 2.253 0.987 1.305 -0.2709 0.1213 0.0160 + 936W W 943 6.597 5.993 2.319 0.0578 -0.0241 0.1430 + 937W W 944 2.093 3.124 4.565 0.1949 0.0975 -0.2940 + 938W W 945 0.317 6.756 6.687 0.2280 0.1243 0.1347 + 939W W 946 2.938 1.261 5.650 0.1577 0.0841 -0.0704 + 940W W 947 1.236 5.737 1.844 0.0174 -0.0396 0.0956 + 941W W 948 3.676 6.655 3.312 -0.2327 0.3566 0.3572 + 942W W 949 0.682 6.241 5.849 0.0845 0.2842 -0.2650 + 943W W 950 5.897 4.198 2.847 -0.0677 -0.2017 -0.1211 + 944W W 951 2.102 4.536 6.839 0.0364 -0.1667 0.0498 + 945W W 952 3.968 1.155 3.279 -0.0746 -0.2834 -0.1313 + 946W W 953 2.871 1.475 1.192 -0.1550 0.1075 0.4251 + 947W W 954 3.886 3.890 6.326 0.0385 0.1743 -0.1527 + 948W W 955 4.721 3.097 1.389 0.0095 -0.1115 0.1426 + 949W W 956 3.348 3.890 1.709 -0.0004 -0.2306 -0.2114 + 950W W 957 2.416 2.646 5.520 0.3839 0.1851 -0.1998 + 951W W 958 5.741 4.439 4.193 -0.0247 -0.1359 -0.1340 + 952W W 959 2.319 5.901 3.716 -0.0277 -0.0500 -0.0646 + 953W W 960 5.051 0.336 6.225 -0.3046 -0.2064 0.2511 + 954W W 961 0.443 1.886 1.294 0.0629 -0.0653 0.0196 + 955W W 962 3.234 3.762 4.767 -0.2114 -0.1039 -0.1391 + 956W W 963 0.586 5.673 1.337 -0.3369 -0.0293 -0.0389 + 957W W 964 1.621 2.492 2.937 -0.0304 0.2502 -0.0912 + 958W W 965 3.549 3.405 3.172 -0.1183 -0.0678 0.2094 + 959W W 966 5.414 2.023 2.073 0.4995 -0.2155 0.1651 + 960W W 967 1.243 5.067 2.693 -0.0201 0.0585 0.1881 + 961W W 968 0.147 0.926 4.343 -0.0069 0.2291 -0.0987 + 962W W 969 5.787 1.545 4.183 -0.0762 0.0183 0.0529 + 963W W 970 3.138 1.289 3.593 0.0682 0.1080 -0.3624 + 964W W 971 5.882 4.741 3.568 0.3371 0.0074 0.0030 + 965W W 972 5.205 3.126 2.303 0.0746 -0.2076 -0.0920 + 966W W 973 4.359 6.468 4.022 -0.0290 -0.1769 0.1977 + 967W W 974 2.775 2.829 0.567 0.4323 0.1254 -0.0563 + 968W W 975 2.891 2.819 6.307 -0.0336 0.1587 0.0174 + 969W W 976 6.452 5.042 2.692 -0.1683 0.1840 -0.2147 + 970W W 977 3.627 4.582 4.661 -0.0875 0.3438 -0.2801 + 971W W 978 5.647 4.173 1.002 -0.0267 -0.0550 -0.0055 + 972W W 979 5.475 0.267 5.259 0.0336 -0.0618 0.0193 + 973W W 980 3.580 2.052 0.926 -0.0737 0.0733 0.1453 + 974W W 981 4.547 2.219 0.806 0.2370 0.0653 0.1408 + 975W W 982 6.212 2.361 3.619 0.0606 0.0243 -0.1730 + 976W W 983 0.596 6.179 0.036 -0.2225 0.0689 -0.0242 + 977W W 984 2.280 4.267 3.030 0.1426 0.0444 -0.3074 + 978W W 985 2.457 1.151 5.634 0.3638 -0.1131 -0.0887 + 979W W 986 1.863 2.754 0.248 0.1561 0.0551 -0.1741 + 980W W 987 4.731 5.538 3.159 -0.3105 0.3470 -0.1206 + 981W W 988 2.690 0.209 0.820 0.3533 0.0033 -0.0102 + 982W W 989 5.587 2.947 0.510 0.1461 0.2120 0.2654 + 983W W 990 5.787 6.251 1.983 0.3566 -0.1338 -0.0336 + 984W W 991 5.655 1.701 6.503 0.1990 0.0865 0.1376 + 985W W 992 1.705 4.838 3.959 -0.0908 -0.0829 -0.1884 + 986W W 993 5.841 5.921 4.438 -0.1643 0.0459 0.2507 + 987W W 994 0.250 1.881 3.178 0.0422 -0.1399 -0.3253 + 988W W 995 4.708 6.174 4.884 -0.1542 0.3191 0.0881 + 989W W 996 1.425 2.733 3.913 0.0938 0.0282 -0.1096 + 990W W 997 5.375 3.709 3.190 -0.2158 -0.1089 0.0086 + 991W W 998 0.374 3.765 1.762 0.1885 0.1931 0.0738 + 992W W 999 3.210 3.624 5.730 -0.0532 -0.1653 0.0289 + 993W W 1000 0.126 2.481 5.685 0.1967 -0.2693 0.1043 + 994W W 1001 1.704 1.204 6.438 -0.1604 0.0148 0.0558 + 995W W 1002 3.714 2.238 1.515 0.2554 -0.1233 -0.1092 + 996W W 1003 4.397 3.078 6.821 0.2272 -0.2134 0.1638 + 997W W 1004 5.583 5.562 3.943 0.0750 0.0567 0.0550 + 998W W 1005 2.000 0.595 1.617 -0.0784 -0.2047 0.0912 + 999W W 1006 1.619 4.001 2.736 0.0180 -0.1669 -0.0823 + 1000W W 1007 6.073 0.949 0.634 0.0050 0.0342 0.1760 + 1001W W 1008 5.281 2.411 0.749 -0.0305 -0.0527 0.0908 + 1002W W 1009 1.575 2.605 5.808 0.1948 0.2860 0.1792 + 1003W W 1010 3.088 1.037 1.940 0.2783 0.1347 0.0111 + 1004W W 1011 0.492 0.961 5.220 -0.0760 0.0742 0.0036 + 1005W W 1012 3.502 4.579 0.443 -0.1506 -0.1644 0.3224 + 1006W W 1013 2.221 3.423 3.863 -0.2354 0.0996 -0.0827 + 1007W W 1014 4.406 0.589 3.012 0.2366 0.0279 0.1271 + 1008W W 1015 3.309 0.361 4.895 0.1799 0.3579 0.0376 + 1009W W 1016 3.342 3.876 3.057 -0.1990 0.0358 -0.0332 + 1010W W 1017 6.472 4.845 1.092 -0.0271 -0.1418 0.1127 + 1011W W 1018 0.474 2.732 0.997 -0.0371 0.1123 -0.2708 + 1012W W 1019 4.318 3.044 1.850 -0.0005 -0.2812 -0.3323 + 1013W W 1020 3.803 5.363 4.657 -0.2793 -0.5507 0.0512 + 1014W W 1021 4.486 6.600 5.057 0.0927 0.0649 -0.0894 + 1015W W 1022 6.560 0.787 0.711 0.0867 -0.3509 0.3683 + 1016W W 1023 2.069 5.489 1.744 0.2619 -0.0092 0.0051 + 1017W W 1024 0.980 0.080 2.561 -0.2809 0.0954 -0.1593 + 1018W W 1025 4.413 2.000 3.714 -0.2460 -0.0627 0.1250 + 1019W W 1026 4.364 1.996 5.875 0.2776 0.0679 -0.2410 + 1020W W 1027 5.079 5.161 2.197 0.1889 0.0877 0.1062 + 1021W W 1028 4.560 1.313 1.327 -0.3579 0.1572 0.3021 + 1022W W 1029 2.759 4.480 5.185 0.1492 -0.3744 0.3181 + 1023W W 1030 6.662 5.377 3.159 -0.2011 0.0388 0.0541 + 1024W W 1031 4.954 1.803 2.083 -0.0427 -0.0315 -0.0723 + 1025W W 1032 6.527 1.020 5.023 0.0597 -0.1373 -0.2668 + 1026W W 1033 3.245 2.541 1.426 0.1008 -0.1103 -0.2169 + 1027W W 1034 4.395 6.019 1.931 -0.0238 -0.0873 0.0722 + 1028W W 1035 4.251 4.209 1.143 -0.0212 -0.2264 0.3360 + 1029W W 1036 3.107 2.521 2.477 0.2334 0.0264 0.1530 + 1030W W 1037 3.120 4.659 2.110 -0.0504 -0.0770 -0.1455 + 1031W W 1038 5.477 5.972 1.752 0.0215 -0.0951 0.2299 + 1032W W 1039 5.232 0.223 4.683 0.2047 -0.0102 0.0594 + 1033W W 1040 0.542 1.253 4.429 -0.1033 0.0881 -0.2948 + 1034W W 1041 4.975 2.846 3.848 0.1932 0.2208 0.3464 + 1035W W 1042 1.815 2.947 2.532 -0.1051 -0.2213 0.2144 + 1036W W 1043 0.920 3.660 2.021 -0.2075 0.0163 0.0883 + 1037W W 1044 3.324 0.785 1.080 -0.0100 0.2486 -0.0251 + 1038W W 1045 2.230 5.914 6.341 -0.0907 -0.0466 -0.1389 + 1039W W 1046 6.716 6.730 3.164 0.1659 0.1622 -0.0638 + 1040W W 1047 5.902 3.662 3.323 -0.4419 0.2578 -0.2361 + 1041W W 1048 6.732 5.428 6.627 0.1292 0.1979 -0.0695 + 1042W W 1049 1.480 0.491 2.480 0.0419 0.1574 -0.1163 + 1043W W 1050 6.625 2.571 5.281 -0.1022 -0.1790 0.0347 + 1044W W 1051 3.794 6.360 3.741 -0.0104 0.2254 -0.1283 + 1045W W 1052 5.694 2.062 6.095 0.2801 0.1821 0.0161 + 1046W W 1053 5.344 0.741 0.945 -0.0186 0.0043 -0.1803 + 1047W W 1054 4.172 1.541 1.542 0.1060 0.0596 0.1813 + 1048W W 1055 3.605 6.287 6.389 -0.1238 0.0253 0.1927 + 1049W W 1056 4.100 0.872 3.804 -0.2316 0.0059 -0.0661 + 1050W W 1057 2.544 5.881 2.672 -0.3554 0.1587 0.1460 + 1051W W 1058 6.116 3.361 1.784 -0.2451 -0.1794 -0.0810 + 1052W W 1059 5.151 5.595 6.416 -0.3049 0.0059 -0.0807 + 1053W W 1060 4.573 1.227 0.286 -0.1788 -0.0718 -0.1760 + 1054W W 1061 4.948 5.774 3.624 -0.2416 -0.0964 0.0932 + 1055W W 1062 1.868 4.031 3.167 0.2337 -0.0596 -0.1197 + 1056W W 1063 2.073 5.640 2.606 -0.0873 -0.2040 -0.2247 + 1057W W 1064 1.448 1.743 2.877 0.3765 0.4208 -0.0687 + 1058W W 1065 2.377 5.484 0.299 -0.0162 -0.2612 0.1426 + 1059W W 1066 5.793 6.804 6.144 0.3687 -0.1917 0.2115 + 1060W W 1067 4.649 4.939 2.387 -0.2661 0.4406 0.2426 + 1061W W 1068 2.845 5.044 5.624 -0.1231 0.0174 0.0574 + 1062W W 1069 5.522 0.157 6.496 -0.1479 -0.2366 0.0451 + 1063W W 1070 1.802 3.904 1.533 0.0090 -0.0252 0.0109 + 1064W W 1071 4.886 4.667 4.555 -0.1014 -0.2498 -0.3604 + 1065W W 1072 4.110 1.156 2.325 0.5145 0.0625 0.1168 + 1066W W 1073 4.093 4.863 5.610 0.0572 -0.0191 -0.1306 + 1067W W 1074 2.183 1.679 2.717 0.2508 0.1277 0.2270 + 1068W W 1075 5.033 0.895 4.116 -0.1139 -0.0398 0.2086 + 1069W W 1076 6.033 6.609 3.961 0.3855 0.0212 0.1996 + 1070W W 1077 1.351 5.297 2.246 0.1460 0.2122 0.3060 + 1071W W 1078 0.149 6.235 2.364 -0.2098 -0.1682 0.3201 + 1072W W 1079 2.857 5.339 6.022 0.0239 0.0813 0.0663 + 1073W W 1080 3.089 3.109 5.543 0.1328 -0.2160 0.0629 + 1074W W 1081 2.152 1.949 2.297 -0.2198 -0.2543 0.2722 + 1075W W 1082 3.763 1.270 4.991 -0.1094 0.0841 -0.0492 + 1076W W 1083 2.308 1.462 1.235 -0.1448 -0.3544 -0.2239 + 1077W W 1084 0.004 0.200 1.425 -0.0404 -0.2280 -0.2399 + 1078W W 1085 6.075 4.113 0.802 -0.0823 0.0039 -0.3807 + 1079W W 1086 3.231 5.969 0.434 0.0593 0.2042 -0.1569 + 1080W W 1087 2.446 0.713 5.919 -0.0680 -0.5017 0.2596 + 1081W W 1088 3.628 6.805 4.702 0.2554 -0.2007 -0.0668 + 1082W W 1089 5.027 2.173 5.287 -0.0463 -0.1219 0.2862 + 1083W W 1090 2.588 4.129 0.412 0.1146 -0.0390 0.5164 + 1084W W 1091 3.872 2.456 2.337 -0.2870 0.0868 -0.0105 + 1085W W 1092 3.652 0.648 1.997 -0.4481 -0.0064 0.0733 + 1086W W 1093 0.912 2.006 3.937 -0.0240 0.3568 -0.0103 + 1087W W 1094 4.084 0.579 5.984 0.3675 0.0435 -0.3427 + 1088W W 1095 0.731 2.493 3.338 0.0502 -0.1131 -0.0441 + 1089W W 1096 6.833 0.062 3.970 0.2289 -0.0214 -0.1177 + 1090W W 1097 0.593 1.625 2.978 -0.0631 0.0458 -0.1255 + 1091W W 1098 6.628 3.585 2.791 -0.0597 0.0155 0.0077 + 1092W W 1099 1.648 5.467 5.829 0.4120 0.1701 0.0185 + 1093W W 1100 3.089 6.239 1.639 0.4712 -0.1591 0.0447 + 1094W W 1101 1.658 5.796 4.349 -0.0545 0.1707 0.1559 + 1095W W 1102 0.076 2.327 3.459 0.1615 0.2201 -0.0328 + 1096W W 1103 1.022 0.515 2.346 0.1102 0.0664 0.1342 + 1097W W 1104 2.583 0.830 3.108 0.0206 0.1136 0.0373 + 1098W W 1105 1.953 5.242 2.183 0.0430 -0.0850 0.0139 + 1099W W 1106 2.400 0.676 0.853 -0.1306 0.0152 0.1360 + 1100W W 1107 2.041 1.741 1.844 0.0579 0.1966 -0.1103 + 1101W W 1108 3.622 6.538 5.919 -0.0457 -0.0041 0.0635 + 1102W W 1109 0.011 1.693 0.960 -0.1315 0.0802 -0.1014 + 1103W W 1110 0.489 6.085 0.546 0.0691 -0.0150 0.2047 + 1104W W 1111 5.244 6.095 6.533 0.0391 0.1923 -0.2295 + 1105W W 1112 3.804 2.095 2.858 0.2391 0.0688 0.2368 + 1106W W 1113 6.238 1.251 5.793 0.1314 0.1184 -0.0176 + 1107W W 1114 3.385 5.439 0.005 -0.0185 -0.0468 -0.2246 + 1108W W 1115 2.261 5.656 4.783 0.2181 0.0925 -0.1416 + 1109W W 1116 6.364 5.326 4.129 -0.0362 0.0246 0.1184 + 1110W W 1117 0.371 5.996 2.793 -0.1062 -0.1394 -0.4821 + 1111W W 1118 5.351 5.056 5.333 0.4962 0.1823 -0.0050 + 1112W W 1119 4.627 0.728 1.048 -0.0140 0.0541 0.0311 + 1113W W 1120 5.242 5.558 2.491 -0.3045 0.0373 -0.5105 + 1114W W 1121 4.519 5.969 2.401 0.0623 0.3484 -0.0387 + 1115W W 1122 6.178 6.023 3.259 0.0472 0.0445 0.3424 + 1116W W 1123 3.703 0.416 1.087 -0.2063 -0.0029 -0.0751 + 1117W W 1124 1.083 1.137 1.663 0.0024 0.0555 0.2961 + 1118W W 1125 0.175 3.361 4.319 -0.1147 0.2732 0.1619 + 1119W W 1126 4.374 1.758 4.629 -0.0199 0.4107 -0.0122 + 1120W W 1127 2.812 1.980 6.177 0.2824 -0.0448 -0.0493 + 1121W W 1128 4.736 3.929 3.417 0.3010 -0.3533 0.2654 + 1122W W 1129 0.023 3.560 6.399 0.0457 -0.0467 0.1912 + 1123W W 1130 1.999 5.273 5.482 -0.0496 -0.0291 -0.2207 + 1124W W 1131 4.704 0.219 3.965 -0.0544 -0.0470 -0.0352 + 1125W W 1132 4.953 0.891 0.698 -0.2436 -0.2022 -0.2454 + 1126W W 1133 0.230 0.203 5.506 -0.1039 0.1097 0.0441 + 1127W W 1134 5.383 4.834 1.936 -0.0220 -0.0832 -0.2400 + 1128W W 1135 5.820 4.545 2.388 0.1933 -0.0770 -0.0948 + 1129W W 1136 0.816 2.434 0.230 -0.1971 0.1051 -0.0225 + 1130W W 1137 4.007 4.799 6.234 -0.2962 0.0056 0.1195 + 1131W W 1138 3.607 6.435 0.797 -0.1584 -0.1144 -0.0407 + 1132W W 1139 1.348 2.692 2.536 -0.0992 -0.1666 0.0933 + 1133W W 1140 4.341 4.957 5.163 -0.0363 -0.0709 -0.0936 + 1134W W 1141 2.952 1.424 3.200 -0.2481 0.3060 0.3049 + 1135W W 1142 4.996 5.935 2.217 -0.2085 -0.3428 -0.1787 + 1136W W 1143 1.776 4.356 2.395 0.1646 0.1242 -0.3037 + 1137W W 1144 5.630 4.677 6.032 0.2170 -0.0495 -0.2636 + 1138W W 1145 3.925 5.476 0.975 0.0835 -0.0724 -0.2026 + 1139W W 1146 4.592 5.714 4.621 0.0230 -0.0141 0.0367 + 1140W W 1147 6.312 6.416 2.977 0.2034 -0.5122 0.3201 + 1141W W 1148 5.606 1.187 4.641 0.0569 0.0667 0.1797 + 1142W W 1149 6.261 5.889 0.115 -0.3144 0.1804 0.0003 + 1143W W 1150 2.298 4.060 6.822 -0.3758 -0.0322 -0.2278 + 1144W W 1151 1.673 6.466 3.729 -0.2094 0.1122 -0.1278 + 1145W W 1152 0.709 3.893 4.205 0.4498 -0.2180 0.1072 + 1146W W 1153 2.042 2.718 4.343 0.2071 0.1328 -0.0739 + 1147W W 1154 4.629 5.144 1.646 -0.0496 -0.0306 -0.2468 + 1148W W 1155 0.472 5.210 5.469 -0.1767 -0.0690 -0.3225 + 1149W W 1156 4.417 1.572 2.438 0.1142 -0.1741 0.0960 + 1150W W 1157 5.388 6.014 0.633 0.2820 0.4147 -0.2008 + 1151W W 1158 4.559 4.935 6.040 0.0282 0.2362 -0.0033 + 1152W W 1159 1.896 6.081 3.329 0.2483 0.1221 0.1120 + 1153W W 1160 3.057 0.673 2.995 -0.0714 -0.1879 0.0657 + 1154W W 1161 5.160 6.615 6.478 -0.0578 0.0582 -0.1075 + 1155W W 1162 1.979 0.798 3.111 0.0439 0.0144 0.0004 + 1156W W 1163 0.129 3.309 4.826 -0.0894 0.1091 0.2767 + 1157W W 1164 6.432 1.135 3.159 0.0146 0.1194 -0.2163 + 1158W W 1165 2.475 2.502 2.281 0.1905 -0.1388 0.3370 + 1159W W 1166 1.859 6.842 0.923 0.0991 -0.1726 -0.1603 + 1160W W 1167 2.018 3.793 5.200 0.3399 0.1723 0.0588 + 1161W W 1168 1.926 4.594 0.507 -0.0492 0.0176 0.0080 + 1162W W 1169 1.316 3.771 2.331 -0.1171 -0.4078 0.0106 + 1163W W 1170 2.003 4.586 3.402 -0.1000 -0.2271 -0.0074 + 1164W W 1171 3.045 4.759 3.145 -0.2225 -0.2893 -0.1959 + 1165W W 1172 3.347 6.417 0.245 -0.1443 -0.0461 -0.0286 + 1166W W 1173 3.276 6.756 1.590 -0.0280 -0.0885 0.0157 + 1167W W 1174 0.299 0.791 6.704 0.1742 -0.1867 -0.3395 + 1168W W 1175 6.472 5.627 4.505 0.1917 -0.3093 0.2311 + 1169W W 1176 6.376 5.644 1.341 -0.2105 0.1539 0.0417 + 1170W W 1177 1.105 4.572 6.660 -0.1957 0.1032 0.0537 + 1171W W 1178 0.385 2.845 1.579 -0.0877 0.0486 -0.1777 + 1172W W 1179 5.345 0.707 6.078 -0.2010 -0.1162 0.0455 + 1173W W 1180 5.469 0.488 2.891 -0.0315 -0.1655 0.1721 + 1174W W 1181 6.024 2.748 0.929 0.1048 0.1274 -0.0497 + 1175W W 1182 2.989 4.079 0.754 0.4324 0.2060 -0.1224 + 1176W W 1183 2.651 6.602 0.689 -0.2987 -0.2290 -0.0748 + 1177W W 1184 0.507 0.795 4.753 -0.2904 -0.0789 0.1004 + 1178W W 1185 3.281 0.676 1.712 -0.2182 0.1696 0.1300 + 1179W W 1186 1.253 3.936 6.101 -0.0393 0.0436 -0.2439 + 1180W W 1187 3.726 5.376 2.212 -0.4723 -0.0727 0.0245 + 1181W W 1188 2.256 1.892 4.911 -0.1086 -0.2166 0.0432 + 1182W W 1189 0.158 5.087 2.748 0.1007 -0.1115 0.1576 + 1183W W 1190 1.704 3.886 3.979 -0.0129 -0.1384 -0.0401 + 1184W W 1191 2.688 2.312 1.502 0.0393 0.1646 0.1922 + 1185W W 1192 3.368 1.570 5.687 -0.1182 0.1778 -0.0733 + 1186W W 1193 5.872 5.678 1.974 0.1016 -0.0073 -0.1160 + 1187W W 1194 5.312 0.102 2.062 0.1074 -0.0485 0.0870 + 1188W W 1195 2.347 1.844 5.781 -0.2388 0.2344 0.0046 + 1189W W 1196 5.543 2.586 6.224 -0.0614 -0.1074 -0.0654 + 1190W W 1197 4.555 2.718 6.459 -0.3445 -0.3447 0.1447 + 1191W W 1198 5.768 4.031 2.403 0.1363 0.0389 -0.0297 + 1192W W 1199 3.910 1.824 4.340 -0.0828 -0.3418 -0.0736 + 1193W W 1200 6.295 3.928 2.055 -0.1655 -0.2046 0.1840 + 1194W W 1201 4.229 6.400 5.527 -0.0839 0.1153 0.1699 + 1195W W 1202 1.715 1.113 0.563 -0.0617 0.0806 -0.0005 + 1196W W 1203 3.521 4.804 3.436 -0.0927 -0.1203 0.0909 + 1197W W 1204 4.082 5.728 0.566 0.0463 0.1288 0.1319 + 1198W W 1205 5.890 0.741 2.354 -0.0904 0.0941 0.1187 + 1199W W 1206 1.510 5.659 4.828 0.0157 -0.1998 -0.0075 + 1200W W 1207 2.378 0.415 2.915 -0.2256 -0.1523 0.0815 + 1201W W 1208 6.421 5.654 5.352 -0.1598 0.0107 0.0297 + 1202W W 1209 1.582 0.616 0.411 0.0333 -0.1637 -0.0527 + 1203W W 1210 6.627 2.315 4.839 0.1927 -0.0287 0.1621 + 1204W W 1211 4.712 5.606 1.948 0.0635 0.0559 0.1827 + 1205W W 1212 5.306 5.412 5.017 -0.0495 -0.1597 0.2722 + 1206W W 1213 2.836 0.463 4.258 -0.3713 -0.0390 -0.0556 + 1207W W 1214 5.049 1.923 0.888 0.1481 0.0241 0.0423 + 1208W W 1215 5.847 2.263 1.430 0.2115 0.0602 -0.0519 + 1209W W 1216 1.630 1.472 0.131 -0.1778 -0.1103 -0.2844 + 1210W W 1217 4.244 6.526 1.834 0.1910 -0.2203 -0.0911 + 1211W W 1218 5.031 3.952 6.707 -0.1543 0.0780 0.3437 + 1212W W 1219 1.724 4.688 1.649 0.0619 -0.0299 0.2213 + 1213W W 1220 0.292 1.559 5.514 -0.0226 -0.0168 0.1513 + 1214W W 1221 5.303 5.112 4.277 -0.1969 -0.0401 -0.1059 + 1215W W 1222 1.154 5.573 5.648 0.0544 -0.1909 0.0125 + 1216W W 1223 1.263 1.564 1.896 0.2138 -0.4106 -0.1376 + 1217W W 1224 4.008 1.347 4.553 -0.2525 0.3247 0.1790 + 1218W W 1225 0.201 6.265 1.182 -0.0887 0.0690 0.0042 + 1219W W 1226 3.796 3.584 4.771 0.1033 0.1482 -0.0747 + 1220W W 1227 5.978 5.962 5.419 0.2696 0.1613 0.0247 + 1221W W 1228 5.827 0.844 1.054 -0.2236 -0.0155 0.0289 + 1222W W 1229 5.384 5.139 6.729 0.3376 0.0439 -0.0222 + 1223W W 1230 3.705 6.175 1.220 -0.3180 -0.0470 -0.1938 + 1224W W 1231 1.664 1.921 2.325 -0.0652 0.2440 -0.1842 + 1225W W 1232 0.062 2.835 3.491 -0.4772 0.0179 0.0458 + 1226W W 1233 1.544 3.041 2.903 -0.0209 -0.0699 -0.2021 + 1227W W 1234 2.253 3.507 5.641 0.1945 -0.1278 -0.0323 + 1228W W 1235 5.567 3.555 6.198 -0.0717 0.1280 -0.0115 + 1229W W 1236 3.363 1.187 5.331 -0.2634 -0.3854 -0.1187 + 1230W W 1237 4.328 4.508 0.747 -0.0263 -0.1170 0.0910 + 1231W W 1238 0.387 1.005 3.388 0.0131 -0.1569 -0.0220 + 1232W W 1239 3.119 0.546 5.887 -0.2752 0.1789 -0.1781 + 1233W W 1240 6.672 3.269 5.237 -0.2523 0.1098 0.0540 + 1234W W 1241 3.865 1.486 0.292 -0.1697 0.1173 -0.3996 + 1235W W 1242 2.939 5.379 2.079 0.0084 0.0597 0.3436 + 1236W W 1243 2.182 1.099 0.673 0.0415 0.2372 0.0186 + 1237W W 1244 0.271 5.745 0.989 0.3098 -0.2531 0.0470 + 1238W W 1245 0.214 0.697 5.577 -0.0713 0.2398 -0.0323 + 1239W W 1246 5.335 3.229 4.005 0.0124 0.2831 -0.1543 + 1240W W 1247 6.298 5.200 0.139 -0.2610 0.0511 0.1416 + 1241W W 1248 0.905 0.590 5.227 -0.3094 0.1829 -0.1916 + 1242W W 1249 6.004 4.378 1.859 0.0449 0.2429 -0.0674 + 1243W W 1250 6.219 6.102 3.784 -0.0581 -0.0126 0.2828 + 1244W W 1251 2.861 0.946 6.068 0.2082 0.0035 -0.2500 + 1245W W 1252 6.312 2.800 1.847 0.0003 -0.0629 -0.2834 + 1246W W 1253 5.651 2.185 3.316 0.2508 -0.1877 0.2492 + 1247W W 1254 0.341 3.745 2.874 0.1531 -0.0105 0.0592 + 1248W W 1255 3.232 4.276 4.581 -0.0987 -0.3002 -0.0002 + 1249W W 1256 1.248 5.182 1.040 0.0022 0.2037 -0.2042 + 1250W W 1257 4.431 1.901 2.056 -0.0902 0.0928 -0.1890 + 1251W W 1258 5.481 2.708 3.972 -0.1354 0.0654 0.1723 + 1252W W 1259 3.498 1.758 6.813 -0.1089 -0.0594 -0.1397 + 1253W W 1260 6.774 5.063 0.143 -0.3279 -0.2711 -0.0151 + 1254W W 1261 0.157 2.842 5.300 -0.1174 -0.3330 0.2659 + 1255W W 1262 6.575 0.911 5.583 -0.0838 -0.1925 -0.1695 + 1256W W 1263 2.559 1.489 6.104 0.1354 -0.3625 0.0822 + 1257W W 1264 5.819 4.177 5.430 0.2759 0.1585 0.1066 + 1258W W 1265 0.101 2.128 5.242 0.1117 -0.1174 0.3383 + 1259W W 1266 3.637 0.754 3.873 0.0352 -0.0426 -0.0544 + 1260W W 1267 2.708 1.741 2.904 0.1514 0.0251 0.1318 + 1261W W 1268 2.694 5.906 4.037 0.4713 -0.3169 -0.0648 + 1262W W 1269 4.487 1.245 2.002 -0.0740 0.1536 -0.0723 + 1263W W 1270 0.783 5.054 2.428 -0.0954 -0.2825 0.0136 + 1264W W 1271 0.564 0.360 0.088 0.4514 -0.4503 -0.0814 + 1265W W 1272 0.022 3.262 0.551 -0.0299 0.1707 -0.3125 + 1266W W 1273 3.069 0.025 3.499 -0.2072 -0.1668 -0.0167 + 1267W W 1274 2.384 6.203 1.288 -0.0442 -0.1799 0.1838 + 1268W W 1275 6.609 1.216 2.647 -0.2755 -0.3638 -0.1030 + 1269W W 1276 2.977 1.990 3.317 -0.0198 -0.0705 -0.1467 + 1270W W 1277 5.285 2.349 3.003 -0.3684 0.2701 0.1622 + 1271W W 1278 0.775 1.418 0.516 0.1711 -0.3984 -0.1677 + 1272W W 1279 2.474 2.811 3.604 -0.0706 -0.1423 -0.0742 + 1273W W 1280 2.654 4.439 5.732 0.0315 -0.2962 0.1607 + 1274W W 1281 3.485 1.263 1.732 -0.2671 0.0637 -0.2945 + 1275W W 1282 3.021 6.021 4.709 -0.0006 -0.2588 0.0187 + 1276W W 1283 1.372 2.889 6.182 -0.1127 -0.0966 -0.1156 + 1277W W 1284 2.016 3.390 2.638 0.1765 0.0216 -0.2385 + 1278W W 1285 0.263 5.459 3.169 -0.4177 -0.0305 -0.0148 + 1279W W 1286 2.620 6.185 6.255 -0.1320 -0.1014 0.3144 + 1280W W 1287 4.655 0.349 5.266 -0.0982 -0.0159 -0.0762 + 1281W W 1288 1.242 0.450 2.934 0.0302 0.2447 -0.1128 + 1282W W 1289 6.630 4.032 0.810 -0.0764 0.1142 -0.1486 + 1283W W 1290 5.012 5.914 1.172 -0.1146 0.0823 0.2574 + 1284W W 1291 5.045 6.858 3.605 0.1935 0.0646 -0.0044 + 1285W W 1292 3.623 2.476 1.082 -0.0448 -0.0430 -0.2962 + 1286W W 1293 6.289 6.532 3.520 0.1898 0.0280 -0.1601 + 1287W W 1294 2.323 2.271 4.481 0.0768 0.0153 -0.2557 + 1288W W 1295 1.449 2.225 4.050 -0.4771 -0.0274 0.2094 + 1289W W 1296 0.896 6.421 0.525 -0.0274 -0.1956 -0.0283 + 1290W W 1297 4.897 3.914 0.413 0.1498 -0.0271 0.1461 + 1291W W 1298 1.386 6.731 4.118 0.1510 0.1487 0.1371 + 1292W W 1299 0.223 4.670 1.932 -0.0362 0.3959 0.2206 + 1293W W 1300 2.001 1.743 6.798 -0.0050 -0.1100 0.3204 + 1294W W 1301 0.378 5.343 6.363 0.0112 -0.1250 0.1110 + 1295W W 1302 1.348 0.512 4.911 0.1708 -0.2287 -0.1469 + 1296W W 1303 2.270 1.947 4.084 -0.1103 -0.0701 -0.2989 + 1297W W 1304 0.783 0.819 1.985 -0.2837 0.0401 0.2829 + 1298W W 1305 3.747 6.520 1.580 0.0739 0.3112 0.2306 + 1299W W 1306 6.157 3.082 1.383 -0.0675 0.0330 0.1908 + 1300W W 1307 0.740 1.324 0.008 -0.0131 -0.1326 0.1492 + 1301W W 1308 2.980 5.867 0.000 -0.1749 -0.2030 -0.0934 + 1302W W 1309 0.947 6.635 2.112 -0.2031 -0.1945 0.0742 + 1303W W 1310 6.493 2.208 3.262 0.1264 0.0454 0.1497 + 1304W W 1311 5.978 1.252 1.412 -0.0261 -0.0400 -0.2425 + 1305W W 1312 2.592 6.194 1.833 0.1272 0.0875 0.1789 + 1306W W 1313 4.995 4.946 6.367 0.0200 0.1114 -0.1573 + 1307W W 1314 3.663 5.872 2.367 0.2106 0.0553 -0.0328 + 1308W W 1315 3.927 0.628 3.332 0.0985 -0.3107 0.0081 + 1309W W 1316 3.454 1.694 2.176 0.2024 0.0335 0.1585 + 1310W W 1317 1.077 1.662 3.200 -0.1792 -0.1826 0.0669 + 1311W W 1318 5.782 2.660 3.571 -0.1495 0.1241 0.0761 + 1312W W 1319 5.226 4.667 4.084 0.0959 0.1878 0.3551 + 1313W W 1320 2.018 3.995 5.663 0.0540 -0.0020 -0.1254 + 1314W W 1321 6.638 0.462 5.835 -0.0936 -0.0722 0.0331 + 1315W W 1322 1.207 1.478 6.440 -0.0490 0.1823 0.0477 + 1316W W 1323 2.237 4.949 1.680 -0.0379 -0.1493 0.0705 + 1317W W 1324 4.959 2.988 6.749 0.2509 -0.0459 -0.1698 + 1318W W 1325 4.886 5.033 4.007 -0.3750 0.1699 0.0248 + 1319W W 1326 6.647 5.024 4.508 0.2805 -0.1302 -0.1459 + 1320W W 1327 4.523 0.233 5.766 0.2505 -0.0887 -0.1238 + 1321W W 1328 5.198 1.523 3.365 0.0569 -0.1311 -0.2649 + 1322W W 1329 4.983 6.817 4.340 -0.1568 -0.0503 -0.2859 + 1323W W 1330 0.985 0.972 0.621 0.0356 0.0122 -0.1120 + 1324W W 1331 1.408 0.244 0.885 -0.0611 -0.0752 -0.0297 + 1325W W 1332 1.082 3.703 0.604 -0.1992 0.0785 -0.1322 + 1326W W 1333 4.640 2.615 1.093 -0.1340 -0.0345 0.2649 + 1327W W 1334 3.564 0.263 4.130 -0.0930 0.1143 -0.2103 + 1328W W 1335 6.757 3.716 0.038 0.0382 0.0217 -0.0159 + 1329W W 1336 5.523 1.717 4.709 0.2298 -0.3570 -0.0271 + 1330W W 1337 1.888 5.141 0.410 0.0724 0.1375 0.1018 + 1331W W 1338 1.149 2.508 4.350 0.0547 -0.0421 -0.1317 + 1332W W 1339 3.178 4.573 2.635 -0.1193 -0.0135 0.1476 + 1333W W 1340 1.488 1.313 6.009 -0.1501 0.1576 -0.0289 + 1334W W 1341 0.994 4.250 0.517 0.1882 0.1826 0.1413 + 1335W W 1342 6.171 2.371 5.254 -0.1742 -0.0951 0.2235 + 1336W W 1343 1.122 5.473 4.384 -0.3272 -0.0783 0.0325 + 1337W W 1344 5.122 1.854 1.609 -0.3311 0.2914 0.0246 + 1338W W 1345 6.234 6.494 5.256 0.1944 0.3919 -0.1802 + 1339W W 1346 3.123 0.920 0.669 -0.2135 0.4624 0.3203 + 1340W W 1347 2.037 6.352 1.934 0.0265 -0.3021 0.1977 + 1341W W 1348 5.845 6.238 1.505 0.0278 -0.1502 -0.2734 + 1342W W 1349 5.262 2.679 5.195 0.0003 -0.2986 -0.1339 + 1343W W 1350 1.467 4.793 4.426 0.0147 0.2603 0.2002 + 1344W W 1351 6.849 1.992 0.020 0.0028 -0.1566 -0.0157 + 1345W W 1352 2.765 4.598 4.301 0.0664 0.0316 0.0382 + 1346W W 1353 3.387 4.374 3.676 -0.1680 0.0862 -0.1091 + 1347W W 1354 5.347 4.902 2.511 0.0954 -0.0242 -0.0864 + 1348W W 1355 0.871 0.040 6.048 -0.0238 -0.0611 0.0499 + 1349W W 1356 6.602 5.794 3.983 0.1124 0.0223 0.0612 + 1350W W 1357 5.495 1.410 1.678 0.3076 -0.1449 -0.1633 + 1351W W 1358 6.252 0.614 4.996 0.1236 0.1290 -0.0670 + 1352W W 1359 1.214 2.485 1.400 0.0494 0.0163 0.0397 + 1353W W 1360 5.670 0.072 4.264 0.0002 0.1762 -0.2738 + 1354W W 1361 6.496 5.601 0.452 -0.0806 0.1697 -0.1492 + 1355W W 1362 1.326 5.744 3.900 -0.1845 0.2647 -0.0700 + 1356W W 1363 5.311 6.452 4.379 -0.1129 0.3418 0.3263 + 1357W W 1364 5.670 0.832 6.477 0.0141 0.3034 -0.3315 + 1358W W 1365 1.649 2.221 5.407 0.1565 0.3284 -0.0227 + 1359W W 1366 3.132 3.479 3.490 0.1102 -0.2781 -0.0139 + 1360W W 1367 3.391 4.376 1.758 0.2557 -0.0443 0.2176 + 1361W W 1368 0.666 4.821 5.205 0.2246 0.0473 -0.4295 + 1362W W 1369 5.592 6.496 0.538 0.1297 0.3054 0.1885 + 1363W W 1370 5.754 5.242 4.864 0.0801 -0.0627 0.2155 + 1364W W 1371 3.273 0.330 6.562 0.0644 -0.0260 0.6524 + 1365W W 1372 4.159 4.112 3.464 -0.0745 0.2652 0.0989 + 1366W W 1373 1.333 0.177 6.723 -0.0600 0.0714 -0.2110 + 1367W W 1374 4.772 4.209 5.360 0.0851 0.3460 0.0548 + 1368W W 1375 1.887 3.459 4.224 -0.1323 -0.0352 -0.0850 + 1369W W 1376 1.920 6.479 1.282 -0.1340 -0.0551 0.1761 + 1370W W 1377 0.790 4.316 3.078 0.1647 -0.0586 0.2221 + 1371W W 1378 1.136 6.752 4.581 0.2857 0.0215 0.0629 + 1372W W 1379 0.481 2.473 5.261 -0.2836 0.0738 -0.1335 + 1373W W 1380 5.908 0.444 6.643 0.0944 0.0674 0.2131 + 1374W W 1381 4.635 0.160 3.190 0.0125 0.0150 -0.1346 + 1375W W 1382 4.606 2.796 4.664 0.0491 -0.2134 -0.1931 + 1376W W 1383 2.269 3.610 4.675 0.1772 0.3371 0.1552 + 1377W W 1384 5.393 3.893 5.742 0.1287 -0.1838 -0.1614 + 1378W W 1385 4.203 6.206 5.052 0.0394 0.2427 0.2297 + 1379W W 1386 3.541 5.388 5.124 0.0479 0.1790 0.0783 + 1380W W 1387 6.157 3.979 3.545 -0.2074 0.2335 -0.1187 + 1381W W 1388 4.706 4.239 0.039 -0.1767 0.0554 0.0650 + 1382W W 1389 0.509 4.423 6.489 -0.0556 0.3555 -0.2507 + 1383W W 1390 1.753 1.443 1.548 0.0168 -0.4574 -0.2515 + 1384W W 1391 3.800 4.401 0.860 0.1178 0.2649 0.3447 + 1385W W 1392 1.371 0.080 5.849 0.2245 0.3475 -0.3359 + 1386W W 1393 2.284 4.315 5.384 0.2543 -0.2586 -0.2697 + 1387W W 1394 2.663 4.408 6.844 0.2583 0.4604 0.1452 + 1388W W 1395 6.727 6.621 0.632 0.1457 0.1504 0.1622 + 1389W W 1396 6.762 5.648 4.903 0.2254 -0.1550 0.0739 + 1390W W 1397 6.470 6.848 1.783 0.0397 0.0571 0.1835 + 1391W W 1398 3.248 4.332 3.115 -0.0804 -0.0365 0.2829 + 1392W W 1399 0.317 4.183 2.173 0.1660 0.1548 -0.2103 + 1393W W 1400 0.166 3.346 1.980 0.1411 0.3701 0.2340 + 1394W W 1401 2.951 2.184 2.856 -0.0228 -0.0584 0.3087 + 1395W W 1402 6.041 6.428 5.736 0.2186 0.2521 -0.0602 + 1396W W 1403 4.745 4.992 3.140 -0.0406 0.0529 0.3625 + 1397W W 1404 5.725 0.747 1.546 -0.0110 -0.2352 -0.0403 + 1398W W 1405 4.589 3.140 0.426 0.4751 -0.1547 -0.1673 + 1399W W 1406 4.135 2.600 4.883 -0.2783 0.4671 -0.0137 + 1400W W 1407 5.341 1.741 5.945 -0.1749 -0.0158 -0.0803 + 1401W W 1408 3.307 6.414 5.567 0.1417 -0.1569 -0.2076 + 1402W W 1409 0.796 3.360 5.274 0.2215 -0.0242 0.1350 + 1403W W 1410 1.971 3.200 3.451 -0.1401 0.3317 0.0136 + 1404W W 1411 0.183 6.011 5.225 0.0508 -0.0889 -0.1198 + 1405W W 1412 3.107 1.796 2.580 -0.0708 0.0098 0.0524 + 1406W W 1413 5.248 1.468 4.339 0.0500 -0.1055 0.5507 + 1407W W 1414 3.036 6.648 2.683 0.1122 0.0083 0.2850 + 1408W W 1415 3.164 5.216 3.281 0.0118 0.2921 -0.0592 + 1409W W 1416 0.143 2.344 6.528 0.1014 0.0641 -0.1545 + 1410W W 1417 3.229 0.414 2.202 -0.0486 0.0420 -0.0855 + 1411W W 1418 3.551 1.141 4.109 0.1881 -0.2513 -0.1576 + 1412W W 1419 4.712 3.124 2.219 0.0715 -0.2065 -0.1732 + 1413W W 1420 4.436 0.542 4.415 0.0023 0.1531 -0.0439 + 1414W W 1421 6.137 0.513 0.822 -0.0404 0.0742 -0.3447 + 1415W W 1422 5.729 3.358 0.279 -0.0637 0.2021 -0.1206 + 1416W W 1423 3.840 2.943 2.620 -0.2613 -0.1137 0.0197 + 1417W W 1424 3.193 1.950 4.864 -0.1361 -0.1979 -0.2673 + 1418W W 1425 5.889 6.795 2.003 0.3339 0.2603 -0.3146 + 1419W W 1426 2.258 2.079 3.069 0.1381 0.1801 0.1506 + 1420W W 1427 6.514 1.477 2.111 -0.0308 0.1271 -0.2417 + 1421W W 1428 5.678 3.032 6.492 -0.3114 0.1280 -0.1422 + 1422W W 1429 2.403 2.734 4.743 -0.1623 -0.3432 -0.0361 + 1423W W 1430 5.819 0.983 5.983 -0.1596 0.0549 -0.0118 + 1424W W 1431 6.143 0.022 3.103 -0.0282 -0.1628 -0.2346 + 1425W W 1432 5.627 4.035 4.963 0.1102 0.2020 -0.0862 + 1426W W 1433 4.051 2.945 0.354 0.1655 -0.1131 -0.0234 + 1427W W 1434 1.176 6.710 0.782 -0.1201 -0.0077 0.0750 + 1428W W 1435 6.534 3.063 2.604 -0.1085 -0.0023 -0.2536 + 1429W W 1436 1.822 4.521 5.683 -0.1662 0.2828 0.3194 + 1430W W 1437 3.849 3.094 3.476 0.3520 0.0177 0.1569 + 1431W W 1438 2.180 2.431 6.275 0.0805 0.0428 -0.0396 + 1432W W 1439 1.072 0.769 3.924 -0.1581 -0.0645 -0.0119 + 1433W W 1440 6.432 4.620 1.884 -0.1193 0.1481 -0.1979 + 1434W W 1441 0.762 4.440 3.936 -0.2208 0.1105 0.0654 + 1435W W 1442 1.794 1.750 5.159 -0.1275 -0.2618 0.1995 + 1436W W 1443 3.132 5.266 1.498 0.2367 -0.0036 0.0412 + 1437W W 1444 1.323 6.355 3.318 0.1001 0.1971 -0.0678 + 1438W W 1445 5.065 4.555 2.329 -0.0395 0.2402 -0.1354 + 1439W W 1446 3.869 1.763 4.811 0.0495 -0.0941 -0.0682 + 1440W W 1447 3.503 2.078 5.479 -0.1068 -0.0672 -0.0716 + 1441W W 1448 4.311 0.416 4.927 0.1502 -0.2988 -0.2775 + 1442W W 1449 0.602 2.830 4.136 -0.3962 0.1056 -0.1487 + 1443W W 1450 3.174 3.254 4.893 0.0923 -0.2972 0.3917 + 1444W W 1451 4.387 5.756 5.082 0.1567 -0.1515 -0.0966 + 1445W W 1452 0.350 5.350 0.073 -0.1440 -0.1023 -0.0255 + 1446W W 1453 1.868 0.830 0.954 0.1210 0.1427 -0.1486 + 1447W W 1454 2.109 0.896 6.647 -0.3592 0.3161 0.0658 + 1448W W 1455 1.265 1.614 1.375 0.0204 0.2165 -0.2118 + 1449W W 1456 0.087 6.498 3.571 0.0869 -0.2031 -0.0617 + 1450W W 1457 6.693 4.312 2.194 -0.1132 -0.0105 0.3008 + 1451W W 1458 3.264 4.954 5.937 0.2910 -0.1709 0.2526 + 1452W W 1459 0.081 6.715 4.518 0.0506 -0.0970 -0.0735 + 1453W W 1460 4.863 5.145 5.101 -0.0825 0.0036 0.0050 + 1454W W 1461 0.444 4.695 2.945 0.0401 0.1860 -0.1207 + 1455W W 1462 1.875 4.538 2.857 -0.3284 0.0553 -0.0739 + 1456W W 1463 1.559 3.231 3.872 -0.1248 0.0736 -0.3158 + 1457W W 1464 2.984 5.527 2.947 0.3867 -0.0099 -0.2734 + 1458W W 1465 2.915 6.675 5.536 0.1465 -0.0811 -0.1851 + 1459W W 1466 4.493 1.844 6.480 0.5343 -0.1184 -0.2889 + 1460W W 1467 5.635 4.694 6.552 0.0071 0.0272 -0.0174 + 1461W W 1468 1.769 1.285 3.083 -0.1907 -0.2742 0.0059 + 1462W W 1469 2.070 1.183 5.958 -0.2981 -0.0432 -0.0249 + 1463W W 1470 1.451 4.428 4.079 -0.0554 0.1786 0.3408 + 1464W W 1471 2.855 2.386 0.208 0.1902 0.1874 0.0603 + 1465W W 1472 6.070 1.803 1.197 0.1434 0.0935 -0.0387 + 1466W W 1473 6.338 6.183 4.256 -0.0186 0.2713 -0.0663 + 1467W W 1474 0.557 2.542 5.868 -0.0844 -0.0717 -0.2663 + 1468W W 1475 2.631 6.115 0.821 -0.1244 0.1556 -0.1081 + 1469W W 1476 4.079 0.299 1.839 0.1320 0.1350 -0.0486 + 1470W W 1477 6.829 4.896 5.716 -0.1442 -0.0833 -0.2341 + 1471W W 1478 0.627 5.642 4.579 0.1697 0.2215 -0.3785 + 1472W W 1479 2.459 2.630 1.795 -0.2669 -0.0605 0.4494 + 1473W W 1480 0.606 2.606 1.952 0.0200 0.2618 -0.0944 + 1474W W 1481 4.844 0.977 6.228 0.1552 0.0959 0.0743 + 1475W W 1482 2.123 3.215 6.058 0.2408 0.0631 -0.0087 + 1476W W 1483 6.098 0.531 1.332 0.0219 0.0994 -0.1219 + 1477W W 1484 1.477 4.135 5.568 -0.1150 0.0489 -0.1136 + 1478W W 1485 4.839 2.807 5.525 0.1960 0.1920 -0.1171 + 1479W W 1486 2.243 6.273 5.957 0.1319 -0.1228 -0.0259 + 1480W W 1487 0.713 0.280 1.903 0.1161 0.2834 -0.2195 + 1481W W 1488 4.297 5.540 2.184 0.1196 0.0618 0.3197 + 1482W W 1489 6.664 1.431 5.700 0.0889 0.0460 -0.0348 + 1483W W 1490 2.713 0.276 3.748 0.0272 0.0127 0.2474 + 1484W W 1491 5.609 0.043 3.030 0.0763 0.2302 0.1042 + 1485W W 1492 5.970 4.764 2.852 0.0706 0.0570 -0.1677 + 1486W W 1493 6.417 0.463 6.664 0.0670 -0.0164 0.0575 + 1487W W 1494 2.123 3.294 2.183 -0.2321 0.1424 0.1403 + 1488W W 1495 6.388 5.481 2.389 -0.0559 0.1336 0.0158 + 1489W W 1496 2.993 3.224 3.070 -0.2531 -0.1797 -0.1538 + 1490W W 1497 4.867 4.689 6.788 0.0819 0.2089 -0.0415 + 1491W W 1498 3.986 6.074 2.750 -0.1260 -0.0383 0.1206 + 1492W W 1499 6.473 3.558 5.768 -0.0459 -0.1994 -0.1090 + 1493W W 1500 6.367 1.680 4.275 -0.1317 -0.1683 -0.2302 + 1494W W 1501 3.378 4.876 1.696 -0.1830 -0.3051 -0.3025 + 1495W W 1502 4.546 5.983 1.437 -0.1211 -0.0242 0.0972 + 1496W W 1503 0.910 5.406 3.924 -0.0404 -0.0559 -0.0540 + 1497W W 1504 3.972 0.430 2.872 0.3100 -0.1555 0.0819 + 1498W W 1505 3.321 0.132 5.723 -0.1214 -0.1791 0.1010 + 1499W W 1506 3.012 4.200 6.528 -0.0119 0.2011 -0.2800 + 1500W W 1507 2.656 0.287 4.677 0.1445 0.0968 0.2750 + 1501W W 1508 6.352 4.136 5.599 0.0774 0.0692 -0.0591 + 1502W W 1509 6.842 3.919 3.634 0.3983 -0.1014 -0.1384 + 1503W W 1510 1.909 4.672 1.161 0.1614 -0.0614 -0.0822 + 1504W W 1511 3.018 6.404 3.738 -0.0911 0.0273 0.2031 + 1505W W 1512 2.839 6.027 1.271 -0.0758 0.3081 -0.0100 + 1506W W 1513 0.887 4.774 5.661 0.0998 -0.0629 -0.0761 + 1507W W 1514 4.519 6.769 3.639 0.3447 -0.0812 -0.2121 + 1508W W 1515 2.408 5.886 3.155 0.0522 0.1909 0.2559 + 1509W W 1516 4.940 0.608 3.154 -0.0529 -0.0255 0.0387 + 1510W W 1517 6.368 0.556 3.160 0.2762 0.0619 -0.2236 + 1511W W 1518 0.692 6.437 1.587 0.0082 -0.0077 0.1039 + 1512W W 1519 4.196 6.432 1.146 -0.3421 -0.0424 0.5125 + 1513W W 1520 2.089 1.485 5.506 -0.2522 0.2466 0.0656 + 1514W W 1521 1.024 4.775 3.109 -0.1019 0.0052 0.0413 + 1515W W 1522 4.626 1.921 5.006 0.1071 0.3042 -0.3863 + 1516W W 1523 4.024 5.614 3.151 0.3170 -0.0687 -0.1532 + 1517W W 1524 6.810 4.036 2.721 0.4036 -0.4915 0.1896 + 1518W W 1525 2.275 5.999 5.220 0.5255 -0.1983 0.1360 + 1519W W 1526 0.562 3.135 2.657 -0.0675 0.4215 -0.0025 + 1520W W 1527 1.019 0.893 4.840 -0.2611 -0.0480 0.1638 + 1521W W 1528 0.233 4.039 1.216 0.0617 -0.2672 -0.5654 + 1522W W 1529 3.991 3.732 0.601 0.1032 0.0587 -0.0991 + 1523W W 1530 1.879 2.449 3.886 -0.2246 0.1478 0.2950 + 1524W W 1531 5.335 6.806 1.191 -0.0865 0.0514 0.2664 + 1525W W 1532 1.384 0.773 0.882 0.0236 0.0769 -0.3568 + 1526W W 1533 2.051 5.582 3.415 -0.0143 -0.0119 0.1593 + 1527W W 1534 3.185 3.160 0.596 -0.1211 -0.0420 -0.2148 + 1528W W 1535 4.410 3.814 5.604 0.2195 0.2246 0.1785 + 1529W W 1536 5.581 6.343 6.312 -0.1568 0.1511 0.2065 + 1530W W 1537 0.346 0.461 5.091 0.0620 -0.0616 0.1367 + 1531W W 1538 5.766 5.770 0.325 0.1131 -0.2034 0.0313 + 1532W W 1539 3.060 6.229 6.495 -0.1434 -0.0171 0.0148 + 1533W W 1540 5.384 6.110 0.171 0.0780 -0.1143 0.0797 + 1534W W 1541 0.606 6.575 1.102 0.1690 -0.1102 -0.1157 + 1535W W 1542 5.448 3.477 5.038 -0.2117 -0.0736 -0.0725 + 1536W W 1543 3.131 1.759 6.481 0.0766 0.2788 -0.4383 + 1537W W 1544 5.938 0.979 3.125 0.1294 0.0823 -0.3086 + 1538W W 1545 3.671 6.244 4.930 0.2059 -0.0707 -0.0954 + 1539W W 1546 5.670 5.559 0.832 -0.2855 0.4558 -0.2001 + 1540W W 1547 4.288 5.595 1.680 -0.1165 -0.0010 0.0567 + 1541W W 1548 2.214 2.868 6.670 0.2893 0.1419 -0.1890 + 1542W W 1549 0.095 0.695 6.187 0.2179 -0.0061 0.2355 + 1543W W 1550 6.072 4.413 3.244 -0.2976 0.0430 0.0013 + 1544W W 1551 1.443 5.417 3.089 0.3971 0.1239 -0.0277 + 1545W W 1552 4.671 6.162 5.422 0.1403 -0.3502 -0.1645 + 1546W W 1553 6.356 4.242 6.795 0.1201 -0.1398 0.0228 + 1547W W 1554 3.190 0.088 3.040 -0.1944 -0.1736 -0.2504 + 1548W W 1555 5.944 2.004 4.961 -0.0603 0.1364 0.2620 + 1549W W 1556 6.819 1.612 5.166 0.0082 -0.0639 0.0686 + 1550W W 1557 2.471 3.553 1.848 0.1895 0.0592 -0.0009 + 1551W W 1558 6.411 4.184 1.613 -0.2579 -0.2381 -0.1154 + 1552W W 1559 5.149 2.816 0.984 0.2004 0.2273 -0.1009 + 1553W W 1560 2.205 0.621 4.112 -0.1335 0.0009 0.0634 + 1554W W 1561 2.975 3.630 3.973 -0.2574 0.1298 0.0529 + 1555W W 1562 0.796 2.223 0.872 -0.1663 0.0089 -0.1019 + 1556W W 1563 1.347 4.517 5.872 0.1181 -0.1484 -0.0465 + 1557W W 1564 4.789 3.308 4.023 -0.1137 0.2100 0.1598 + 1558W W 1565 2.862 4.866 6.780 0.4278 0.0366 -0.0154 + 1559W W 1566 3.866 3.825 1.531 0.3333 -0.1870 -0.4022 + 1560W W 1567 2.689 3.239 3.894 -0.1733 0.0496 -0.2591 + 1561W W 1568 2.818 5.529 1.287 0.1587 0.0045 -0.1077 + 1562W W 1569 0.225 3.749 4.024 0.1135 -0.6128 -0.2514 + 1563W W 1570 2.069 0.597 6.207 0.0251 -0.0212 -0.0779 + 1564W W 1571 3.943 1.855 1.229 -0.1561 0.0507 0.1102 + 1565W W 1572 6.033 4.567 0.968 0.1846 -0.2496 -0.0455 + 1566W W 1573 3.946 3.294 0.894 -0.1210 -0.1254 0.2076 + 1567W W 1574 2.958 1.252 6.487 0.0133 -0.0763 -0.0058 + 1568W W 1575 4.884 1.358 2.314 0.0219 0.0244 -0.0854 + 1569W W 1576 1.381 3.183 1.106 -0.2478 0.0530 -0.0861 + 1570W W 1577 0.710 3.182 6.706 -0.3799 -0.1360 0.1134 + 1571W W 1578 4.497 1.206 3.746 0.0958 0.1215 0.1559 + 1572W W 1579 6.037 4.268 4.859 -0.0633 -0.0354 -0.1227 + 1573W W 1580 2.514 5.810 5.973 -0.2097 -0.3515 0.0734 + 1574W W 1581 0.634 5.688 5.561 0.0770 -0.0772 0.1017 + 1575W W 1582 4.112 0.153 3.304 -0.0385 0.1252 0.2522 + 1576W W 1583 0.790 5.832 4.187 -0.0366 -0.1028 0.1278 + 1577W W 1584 6.396 5.492 3.560 0.1608 0.2922 -0.1034 + 1578W W 1585 0.140 4.969 3.251 -0.0399 -0.2565 -0.1598 + 1579W W 1586 4.988 5.329 4.646 0.1914 -0.0502 -0.0602 + 1580W W 1587 3.478 5.912 2.922 -0.2010 -0.1212 -0.2121 + 1581W W 1588 3.735 3.359 2.367 -0.1979 -0.0277 0.2925 + 1582W W 1589 2.836 5.035 1.114 0.1054 0.3892 -0.0519 + 1583W W 1590 1.184 5.083 6.687 -0.1715 -0.0366 0.0163 + 1584W W 1591 5.996 0.095 1.498 0.4166 0.1904 -0.0360 + 1585W W 1592 5.416 5.316 0.389 0.1173 0.1151 -0.0184 + 1586W W 1593 0.090 4.728 0.558 0.2190 0.1407 -0.1736 + 1587W W 1594 2.834 1.218 5.169 -0.1645 0.2135 0.0199 + 1588W W 1595 1.784 0.406 1.185 0.3020 0.4231 -0.0367 + 1589W W 1596 2.319 4.413 2.570 0.0914 0.0964 -0.0075 + 1590W W 1597 0.870 6.670 4.003 -0.1271 0.2653 0.2720 + 1591W W 1598 0.623 3.180 2.008 0.0386 -0.0567 0.1933 + 1592W W 1599 6.410 1.828 5.944 0.0291 -0.0524 -0.3165 + 1593W W 1600 4.090 1.694 2.904 0.1154 0.0446 0.3272 + 1594W W 1601 1.470 1.721 3.958 -0.2464 0.3071 -0.1118 + 1595W W 1602 0.630 0.701 3.704 -0.3742 0.0829 0.2535 + 1596W W 1603 2.774 3.642 4.737 0.0010 -0.1602 -0.0761 + 1597W W 1604 2.545 3.586 4.223 -0.0996 0.2121 -0.2888 + 1598W W 1605 6.080 2.893 5.511 -0.1603 -0.0480 0.0580 + 1599W W 1606 6.201 6.743 0.246 0.0339 0.2703 -0.0807 + 1600W W 1607 6.667 3.127 4.405 0.5827 -0.0114 -0.1744 + 1601W W 1608 0.859 0.689 3.156 -0.2077 -0.0380 0.2216 + 1602W W 1609 3.073 6.417 6.021 0.1063 -0.3281 -0.0871 + 1603W W 1610 5.038 4.059 4.927 -0.1852 -0.1971 0.1776 + 1604W W 1611 5.889 2.589 0.428 0.2604 -0.2542 -0.1493 + 1605W W 1612 4.632 5.289 6.452 -0.0111 -0.0182 -0.2713 + 1606W W 1613 4.293 3.996 6.046 -0.0644 -0.1832 0.2292 + 1607W W 1614 4.026 0.824 4.275 0.2189 0.0839 -0.1619 + 1608W W 1615 4.323 0.081 4.284 -0.1813 0.2566 -0.1373 + 1609W W 1616 0.912 6.659 3.121 -0.2520 0.0762 -0.0807 + 1610W W 1617 0.299 2.958 5.846 -0.0473 0.2716 0.0041 + 1611W W 1618 1.686 3.383 1.390 -0.1151 -0.1676 -0.1659 + 1612W W 1619 3.899 0.550 0.080 -0.2635 0.2258 0.2643 + 1613W W 1620 5.130 6.650 0.217 0.1127 0.1617 0.1391 + 1614W W 1621 4.757 6.398 1.997 0.1809 0.0345 -0.3850 + 1615W W 1622 4.214 0.164 6.728 -0.2650 -0.1880 0.5069 + 1616W W 1623 2.143 1.152 3.429 0.0915 -0.1664 0.0726 + 1617W W 1624 5.468 4.411 3.697 0.2878 -0.0569 -0.1064 + 1618W W 1625 6.847 4.499 6.776 -0.1282 0.1766 0.1891 + 1619W W 1626 6.042 2.885 2.794 0.2464 0.0215 -0.0183 + 1620W W 1627 4.101 0.007 1.452 0.3000 0.1532 0.2798 + 1621W W 1628 0.969 5.598 0.842 -0.0513 0.0015 0.0618 + 1622W W 1629 3.231 6.462 4.780 0.0127 -0.0598 -0.1187 + 1623W W 1630 5.572 3.877 6.574 -0.3254 -0.2250 0.0802 + 1624W W 1631 0.573 5.272 0.865 0.1800 -0.1900 0.2184 + 1625W W 1632 4.699 4.249 5.858 -0.2516 -0.0354 0.0221 + 1626W W 1633 4.035 3.454 1.831 -0.3398 -0.2510 -0.0427 + 1627W W 1634 4.006 2.052 3.348 0.3781 -0.0022 0.2240 + 1628W W 1635 3.482 4.096 5.661 0.0672 -0.0430 -0.3536 + 1629W W 1636 3.181 0.126 4.474 0.0468 -0.1391 0.1809 + 1630W W 1637 3.925 3.905 3.875 0.1207 0.2557 -0.0528 + 1631W W 1638 0.968 0.569 6.146 0.3724 -0.1448 0.0240 + 1632W W 1639 5.619 3.959 0.574 0.1708 0.0294 -0.0528 + 1633W W 1640 1.196 6.719 6.340 0.0712 0.1385 0.2017 + 1634W W 1641 3.446 6.006 6.800 -0.1138 0.1397 0.0396 + 1635W W 1642 5.322 5.493 5.945 0.0615 0.2419 -0.1582 + 1636W W 1643 4.557 0.964 2.559 0.2563 -0.2694 -0.0787 + 1637W W 1644 0.916 5.529 2.274 0.1902 0.0115 0.1627 + 1638W W 1645 2.641 1.225 3.627 -0.2391 0.0820 -0.0614 + 1639W W 1646 2.612 5.310 1.688 -0.0383 -0.0754 0.2234 + 1640W W 1647 2.201 3.071 5.112 0.0351 -0.2085 0.0674 + 1641W W 1648 1.119 2.998 4.258 -0.0193 0.0388 0.0458 + 1642W W 1649 1.978 6.558 5.116 -0.2212 0.0055 -0.0474 + 1643W W 1650 6.627 5.052 3.559 -0.2479 0.2715 -0.1361 + 1644W W 1651 3.994 3.089 4.965 -0.0401 -0.2678 0.0292 + 1645W W 1652 4.392 2.397 2.142 0.0899 0.4040 0.2064 + 1646W W 1653 4.785 3.024 2.693 0.2540 0.0424 -0.0256 + 1647W W 1654 4.168 5.038 2.289 0.2466 -0.3651 -0.0392 + 1648W W 1655 1.611 3.027 4.340 0.2456 0.2054 -0.4479 + 1649W W 1656 2.255 4.875 0.768 -0.0281 0.2145 -0.0569 + 1650W W 1657 0.085 3.020 1.166 -0.2408 -0.1376 0.0858 + 1651W W 1658 2.280 0.144 6.126 0.0638 0.0749 -0.2214 + 1652W W 1659 3.667 1.706 1.677 -0.1693 -0.1043 0.0083 + 1653W W 1660 6.071 4.942 5.803 -0.2667 -0.1875 0.0196 + 1654W W 1661 4.579 3.818 5.101 0.1719 0.0562 0.1875 + 1655W W 1662 4.180 1.018 1.256 -0.2182 0.1275 -0.1292 + 1656W W 1663 6.174 0.598 5.483 0.2701 -0.0861 -0.0643 + 1657W W 1664 4.321 2.643 5.988 0.0149 0.2126 0.0985 + 1658W W 1665 3.801 6.617 0.366 -0.3091 0.3044 -0.2344 + 1659W W 1666 4.057 3.475 5.327 0.0201 -0.0557 -0.1454 + 1660W W 1667 5.769 0.037 3.482 0.2951 0.2389 0.1142 + 1661W W 1668 3.117 6.796 1.011 0.0425 -0.1140 -0.1823 + 1662W W 1669 5.192 4.294 0.734 0.0398 0.2527 0.0409 + 1663W W 1670 0.073 2.911 2.814 -0.3683 0.0084 0.1849 + 1664W W 1671 3.436 2.695 5.623 0.0037 -0.2382 0.1151 + 1665W W 1672 6.694 2.522 3.877 0.1494 -0.4344 -0.0193 + 1666W W 1673 6.295 0.138 3.963 0.0470 0.0241 0.0711 + 1667W W 1674 2.339 3.709 0.290 0.0829 0.1365 0.0387 + 1668W W 1675 5.967 6.299 0.161 0.0548 -0.0606 0.1479 + 1669W W 1676 0.956 1.011 4.310 0.1144 0.1293 -0.2247 + 1670W W 1677 5.125 4.192 1.274 0.1644 -0.0254 -0.1505 + 1671W W 1678 0.705 2.208 2.280 0.1393 0.1269 0.2248 + 1672W W 1679 2.775 3.630 3.194 0.0432 -0.1946 0.0439 + 1673W W 1680 0.034 5.497 2.324 -0.1534 0.0184 -0.2884 + 1674W W 1681 3.023 0.100 6.079 0.0561 0.0339 -0.2588 + 1675W W 1682 4.341 5.738 6.126 -0.0951 -0.3328 -0.0434 + 1676W W 1683 3.920 6.681 4.156 0.2360 -0.0238 -0.0524 + 1677W W 1684 5.423 3.000 3.568 -0.2356 -0.2382 0.1762 + 1678W W 1685 5.631 4.842 0.198 -0.0078 0.0701 0.1019 + 1679W W 1686 2.857 6.314 0.283 -0.1091 0.2360 0.0719 + 1680W W 1687 4.747 2.316 5.747 0.2197 0.0625 -0.0212 + 1681W W 1688 6.497 0.172 4.903 0.3387 -0.1136 -0.2504 + 1682W W 1689 5.633 2.826 3.123 -0.0290 0.1545 -0.0382 + 1683W W 1690 5.976 2.993 0.041 -0.0246 0.1069 0.1002 + 1684W W 1691 4.276 0.503 2.516 -0.2535 0.2032 0.0391 + 1685W W 1692 4.663 6.797 6.655 0.1130 0.1246 0.1872 + 1686W W 1693 2.077 1.202 0.153 -0.1763 0.2202 -0.3012 + 1687W W 1694 2.047 3.931 1.092 0.3927 0.0200 0.2266 + 1688W W 1695 0.949 2.932 0.242 0.0315 0.1661 -0.1822 + 1689W W 1696 1.662 3.130 5.813 0.1251 -0.1304 -0.0233 + 1690W W 1697 2.737 2.586 4.376 0.0218 -0.1358 -0.2309 + 1691W W 1698 0.159 0.128 3.440 0.2564 -0.1606 -0.1816 + 1692W W 1699 1.977 3.726 6.086 0.2403 0.1217 -0.0573 + 1693W W 1700 6.651 3.028 5.685 0.1548 0.0755 0.2076 + 1694W W 1701 4.874 3.704 4.382 0.0045 0.0077 0.0731 + 1695W W 1702 0.923 4.282 6.277 -0.0058 -0.0219 -0.0675 + 1696W W 1703 2.759 2.582 1.062 -0.1002 0.3115 -0.0264 + 1697W W 1704 3.886 3.573 4.282 0.2288 0.0325 0.0435 + 1698W W 1705 3.887 4.793 1.484 0.0742 -0.0120 0.0201 + 1699W W 1706 4.019 6.671 4.922 0.2906 -0.0514 -0.0510 + 1700W W 1707 6.296 4.651 2.376 0.1894 -0.1036 -0.2613 + 1701W W 1708 3.743 0.875 4.709 -0.1704 0.1628 0.2070 + 1702W W 1709 2.801 6.627 4.526 -0.1893 -0.1163 -0.1382 + 1703W W 1710 2.554 4.921 2.092 0.2121 0.3800 0.0994 + 1704W W 1711 5.078 5.517 4.015 0.0858 -0.1585 0.0503 + 1705W W 1712 1.309 3.799 1.542 0.1632 0.0040 -0.0148 + 1706W W 1713 5.333 4.021 2.745 -0.0222 0.4172 -0.1568 + 1707W W 1714 1.956 3.280 0.310 0.0271 0.0652 0.0481 + 1708W W 1715 4.906 0.856 2.121 0.0686 0.1297 -0.3848 + 1709W W 1716 1.273 5.506 1.408 0.2025 0.0995 0.3289 + 1710W W 1717 1.123 0.000 0.269 0.1169 0.3631 0.0316 + 1711W W 1718 6.262 3.788 3.041 -0.0601 -0.2832 -0.0261 + 1712W W 1719 0.302 6.413 3.141 -0.0037 -0.4343 0.0210 + 1713W W 1720 5.201 1.539 5.079 -0.0464 0.0960 0.1484 + 1714W W 1721 3.958 6.179 6.005 -0.0008 -0.2179 0.0190 + 1715W W 1722 0.663 1.316 5.793 0.0021 0.1325 0.3528 + 1716W W 1723 0.343 6.521 3.998 -0.0839 0.1114 -0.0569 + 1717W W 1724 2.512 4.150 4.354 -0.3269 -0.2989 0.4159 + 1718W W 1725 3.407 6.403 2.018 0.2278 -0.1702 0.0252 + 1719W W 1726 3.154 1.043 1.427 -0.0391 -0.3803 0.4460 + 1720W W 1727 0.948 2.349 5.433 -0.1435 0.0101 -0.2631 + 1721W W 1728 5.205 4.638 1.493 -0.3659 -0.1464 0.3956 + 1722W W 1729 6.123 2.751 6.450 -0.2123 -0.1433 -0.0328 + 1723W W 1730 2.713 4.813 2.608 0.0334 -0.4475 0.2286 + 1724W W 1731 2.541 2.948 3.085 -0.1173 0.3277 -0.1133 + 1725W W 1732 4.025 1.549 2.059 -0.1158 -0.0866 0.0609 + 1726W W 1733 4.039 2.072 6.345 -0.1848 -0.0841 0.2392 + 1727W W 1734 1.171 2.033 2.244 -0.0320 -0.2611 0.4020 + 1728W W 1735 4.086 6.148 1.535 0.0384 -0.0439 -0.1323 + 1729W W 1736 0.175 6.372 5.983 -0.0011 0.0749 0.1244 + 1730W W 1737 4.144 1.462 0.931 -0.4927 -0.1288 0.0110 + 1731W W 1738 5.281 0.537 1.413 -0.0289 -0.2043 -0.0921 + 1732W W 1739 5.293 5.090 3.143 0.0306 0.0561 -0.0968 + 1733W W 1740 4.430 4.369 3.730 -0.2471 -0.2183 0.1623 + 1734W W 1741 3.588 5.594 0.444 -0.1547 0.0808 0.0207 + 1735W W 1742 6.045 4.701 6.789 0.0448 -0.0258 -0.0580 + 1736W W 1743 4.877 1.838 5.991 0.3105 0.1072 -0.2299 + 1737W W 1744 3.998 0.011 0.941 0.0747 0.2674 -0.0338 + 1738W W 1745 2.444 4.478 3.934 -0.2460 -0.1388 0.4042 + 1739W W 1746 5.315 2.362 2.422 -0.0973 -0.2134 -0.0544 + 1740W W 1747 5.795 6.369 5.160 -0.0646 -0.0504 0.0766 + 1741W W 1748 5.721 6.498 1.036 -0.1977 -0.0818 -0.1803 + 1742W W 1749 3.268 3.619 0.825 0.1832 0.0005 0.2455 + 1743W W 1750 2.840 3.855 1.543 0.3068 -0.3420 0.2683 + 1744W W 1751 4.950 5.242 2.747 -0.0144 -0.1767 0.1746 + 1745W W 1752 0.938 1.961 1.312 -0.1768 -0.2909 0.3674 + 1746W W 1753 1.020 4.268 3.501 -0.0959 0.2430 -0.2756 + 1747W W 1754 6.518 4.794 6.523 -0.1895 0.0135 -0.0525 + 1748W W 1755 6.086 0.390 0.262 0.0359 0.0642 -0.1074 + 1749W W 1756 3.430 6.556 4.286 -0.2367 -0.1750 -0.0032 + 1750W W 1757 0.042 4.533 6.274 0.0136 -0.1328 0.2174 + 1751W W 1758 5.662 1.592 3.656 0.1044 0.0535 0.0474 + 1752W W 1759 2.632 0.758 3.910 -0.0765 -0.0925 0.0835 + 1753W W 1760 3.307 5.859 5.107 0.0495 0.0406 -0.0518 + 1754W W 1761 2.909 6.343 2.243 0.0453 -0.0235 -0.1537 + 1755W W 1762 4.440 3.144 5.747 0.2787 -0.0540 -0.1405 + 1756W W 1763 0.035 2.162 2.847 0.2199 -0.0133 0.1619 + 1757W W 1764 3.444 3.888 6.133 -0.1685 -0.0667 0.2196 + 1758W W 1765 3.044 1.949 2.136 0.2143 0.0438 0.2381 + 1759W W 1766 0.323 1.346 1.291 0.1323 0.1213 -0.2268 + 1760W W 1767 2.596 0.960 0.433 0.2677 0.0566 -0.2219 + 1761W W 1768 3.605 4.653 5.696 0.1654 0.3299 -0.3184 + 1762W W 1769 3.758 6.116 0.343 -0.0717 -0.0222 0.3165 + 1763W W 1770 2.352 6.577 1.595 -0.0404 -0.2060 -0.1406 + 1764W W 1771 6.775 0.956 1.432 -0.5291 0.1187 -0.0897 + 1765W W 1772 1.019 6.020 6.471 -0.0477 -0.0748 0.1039 + 1766W W 1773 1.775 5.491 1.330 -0.2159 -0.1237 -0.0088 + 1767W W 1774 6.116 1.330 3.885 0.1873 0.0748 0.1608 + 1768W W 1775 3.371 4.200 2.189 0.0867 -0.0461 0.0062 + 1769W W 1776 1.311 5.225 3.583 0.2122 0.0977 -0.0926 + 1770W W 1777 2.647 1.234 1.569 0.0231 -0.0467 -0.0484 + 1771W W 1778 2.142 1.867 6.252 0.3387 -0.2107 -0.1497 + 1772W W 1779 6.125 1.838 3.733 0.1900 0.2419 -0.4223 + 1773W W 1780 4.147 1.535 6.173 -0.2184 0.2051 0.2854 + 1774W W 1781 2.177 2.221 5.516 0.1248 0.0215 0.1093 + 1775W W 1782 5.969 4.324 6.435 -0.0922 0.0630 -0.0266 + 1776W W 1783 0.241 5.237 4.562 0.3138 -0.3364 0.0202 + 1777W W 1784 4.666 1.471 6.249 0.0268 0.1645 0.1669 + 1778W W 1785 6.343 4.130 6.098 -0.1087 0.0351 -0.0408 + 1779W W 1786 6.743 4.618 1.474 -0.2311 -0.1290 -0.1408 + 1780W W 1787 0.070 5.721 4.334 -0.0990 0.0854 -0.1526 + 1781W W 1788 3.003 6.261 4.224 -0.1459 0.1420 -0.3746 + 1782W W 1789 1.207 3.015 2.042 -0.0084 0.2977 0.1874 + 1783W W 1790 6.761 2.879 4.803 0.1151 0.2722 0.0796 + 1784W W 1791 6.589 0.543 1.682 0.2955 0.3070 0.0031 + 1785W W 1792 1.625 6.179 5.186 0.1070 -0.0553 0.2784 + 1786W W 1793 5.295 2.148 1.294 0.1531 0.4553 -0.1026 + 1787W W 1794 4.062 2.393 3.809 -0.0154 0.0264 -0.0759 + 1788W W 1795 0.154 1.165 5.896 -0.2066 -0.0077 -0.1582 + 1789W W 1796 0.334 1.952 3.686 0.0398 0.0926 0.1933 + 1790W W 1797 5.964 1.986 4.398 0.0785 0.1335 -0.2614 + 1791W W 1798 1.126 2.463 6.229 -0.0448 -0.2087 -0.0335 + 1792W W 1799 2.263 6.391 4.385 0.2618 0.0810 0.2114 + 1793W W 1800 1.873 6.269 0.274 -0.2137 -0.0041 0.1234 + 1794W W 1801 3.086 1.439 6.081 -0.1589 -0.3019 0.2946 + 1795W W 1802 4.974 2.318 2.060 0.0107 0.0663 -0.1743 + 1796W W 1803 1.014 1.170 6.093 -0.0642 0.1564 -0.2240 + 1797W W 1804 3.058 3.643 5.251 0.2616 0.0159 0.0975 + 1798W W 1805 5.949 1.319 6.714 0.1349 0.2864 0.0728 + 1799W W 1806 4.712 0.460 6.723 -0.3000 0.2143 0.2362 + 1800W W 1807 3.859 0.299 5.601 0.4244 0.0538 -0.1175 + 1801W W 1808 0.012 5.552 3.573 -0.1699 -0.0377 -0.0395 + 1802W W 1809 2.610 6.233 3.425 -0.1398 0.0728 -0.3932 + 1803W W 1810 3.079 1.712 5.304 0.0703 -0.0786 -0.0525 + 1804W W 1811 4.212 2.574 2.669 -0.1262 0.1795 0.1108 + 1805W W 1812 3.852 4.385 1.932 -0.1999 0.0593 0.0329 + 1806W W 1813 5.648 0.366 1.865 -0.0409 -0.1803 -0.0812 + 1807W W 1814 2.519 1.611 0.760 -0.0685 -0.2149 -0.1711 + 1808W W 1815 5.292 0.006 2.551 -0.1129 -0.1465 -0.3599 + 1809W W 1816 5.874 1.224 2.478 0.3141 -0.1313 -0.0767 + 1810W W 1817 5.102 1.732 5.515 0.0029 -0.1045 0.1866 + 1811W W 1818 2.578 3.757 6.451 -0.0612 0.1624 -0.2281 + 1812W W 1819 4.095 5.185 0.632 0.0636 -0.2355 0.2903 + 1813W W 1820 2.251 6.564 6.356 -0.3405 -0.0931 0.1310 + 1814W W 1821 0.531 4.287 1.657 0.2410 -0.2250 0.5648 + 1815W W 1822 1.090 3.383 6.189 -0.5513 -0.2086 -0.4253 + 1816W W 1823 0.701 3.245 4.428 0.1455 0.1137 0.3091 + 1817W W 1824 1.519 5.249 4.172 -0.0668 -0.0683 0.1698 + 1818W W 1825 2.138 0.148 3.306 -0.2589 0.0098 0.0513 + 1819W W 1826 3.852 5.258 3.488 -0.0227 0.1844 0.0252 + 1820W W 1827 2.000 2.980 3.894 0.0180 0.1227 0.1720 + 1821W W 1828 3.698 5.030 4.265 0.1533 0.2327 0.3495 + 1822W W 1829 5.420 2.148 6.603 0.1866 0.0513 0.2589 + 1823W W 1830 3.194 4.315 6.017 -0.0552 -0.1607 -0.0623 + 1824W W 1831 1.543 2.554 3.494 -0.2987 -0.2809 0.2279 + 1825W W 1832 3.328 1.249 2.619 0.0675 0.1982 -0.0110 + 1826W W 1833 1.398 2.637 0.895 -0.2003 0.1681 -0.0301 + 1827W W 1834 5.772 0.698 5.134 -0.0519 0.2669 -0.3597 + 1828W W 1835 4.220 0.191 6.223 -0.4336 -0.1386 0.1421 + 1829W W 1836 3.485 5.428 3.747 -0.1550 -0.2248 0.1014 + 1830W W 1837 1.895 1.896 3.748 -0.0758 0.1948 0.2057 + 1831W W 1838 3.783 6.813 1.977 -0.3971 -0.0444 0.1289 + 1832W W 1839 2.647 3.968 5.199 0.4068 0.3209 0.2815 + 1833W W 1840 3.707 0.787 1.462 -0.0854 0.0689 -0.1769 + 1834W W 1841 3.709 2.549 6.481 0.1726 -0.1628 0.0656 + 1835W W 1842 5.554 6.232 4.788 0.2960 -0.2844 0.2193 + 1836W W 1843 4.683 4.149 0.910 -0.0769 -0.0554 -0.0321 + 1837W W 1844 0.349 1.480 3.504 0.0322 -0.2115 -0.2235 + 1838W W 1845 1.087 6.515 1.279 0.1188 -0.1943 0.1798 + 1839W W 1846 3.205 2.723 0.835 -0.3624 0.1342 -0.1357 + 1840W W 1847 2.989 6.771 4.054 0.0683 -0.2907 -0.0282 + 1841W W 1848 2.585 4.936 5.156 0.0436 -0.1265 0.0628 + 1842W W 1849 6.747 2.610 2.466 0.1337 -0.1094 0.1718 + 1843W W 1850 5.610 3.049 5.464 0.1339 0.0755 -0.1287 + 1844W W 1851 5.444 4.664 1.013 -0.1430 -0.1662 0.0561 + 1845W W 1852 1.490 6.749 1.286 0.0123 -0.3359 0.1807 + 1846W W 1853 5.314 6.787 6.044 -0.0264 0.0380 -0.0336 + 1847W W 1854 0.910 2.503 3.841 -0.2575 -0.1523 0.2263 + 1848W W 1855 6.791 0.358 3.058 -0.0575 0.0199 0.2118 + 1849W W 1856 4.464 4.833 4.541 -0.3941 0.0333 0.0389 + 1850W W 1857 0.537 0.034 4.421 -0.2408 0.2641 -0.2862 + 1851W W 1858 4.724 5.482 2.410 0.0436 -0.1407 -0.0066 + 1852W W 1859 5.974 3.352 5.750 0.2335 -0.1907 0.3309 + 1853W W 1860 4.461 3.432 2.630 -0.0872 0.1444 0.2105 + 1854W W 1861 5.784 5.778 2.978 0.0012 -0.2881 0.1303 + 1855W W 1862 2.167 0.467 5.621 0.1929 0.1798 0.0743 + 1856W W 1863 1.412 2.762 5.376 -0.0117 0.3822 0.1062 + 1857W W 1864 4.653 0.061 0.258 0.1460 -0.1475 -0.0488 + 1858W W 1865 6.384 4.404 2.811 -0.2548 0.4322 -0.0434 + 1859W W 1866 5.938 5.565 6.778 0.0242 0.3450 -0.0634 + 1860W W 1867 3.793 1.963 0.426 -0.3009 0.1059 0.2287 + 1861W W 1868 3.619 3.959 3.538 -0.0455 0.0009 0.4023 + 1862W W 1869 0.559 2.156 2.865 0.0588 -0.0454 -0.0855 + 1863W W 1870 5.833 4.016 4.472 0.2786 -0.2760 -0.2600 + 1864W W 1871 0.919 4.236 5.751 0.2089 0.0089 -0.1627 + 1865W W 1872 0.480 5.015 0.428 0.2563 -0.3180 0.1755 + 1866W W 1873 0.796 6.149 3.265 -0.1776 -0.1443 0.1179 + 1867W W 1874 1.900 0.620 3.616 0.1071 0.0371 0.1268 + 1868W W 1875 3.528 0.043 0.656 -0.0863 -0.1186 0.1644 + 1869W W 1876 6.709 0.767 3.500 -0.0031 -0.1358 0.1067 + 1870W W 1877 4.111 3.461 0.172 0.1075 -0.0317 0.0532 + 1871W W 1878 3.582 3.624 2.739 -0.0121 -0.0911 -0.0488 + 1872W W 1879 1.022 3.296 2.391 -0.1479 -0.4856 -0.0836 + 1873W W 1880 5.622 1.350 0.334 0.0234 -0.2161 0.1267 + 1874W W 1881 5.022 1.352 5.859 -0.0438 -0.0674 -0.1244 + 1875W W 1882 4.003 1.296 4.012 -0.0449 -0.2142 0.1968 + 1876W W 1883 3.764 3.326 1.432 -0.1846 -0.1102 0.0580 + 1877W W 1884 3.476 6.090 4.489 -0.1296 -0.2982 -0.0844 + 1878W W 1885 1.832 2.148 3.304 -0.0080 -0.3164 0.3240 + 1879W W 1886 2.798 4.179 4.794 -0.3286 -0.1287 0.0267 + 1880W W 1887 3.564 2.215 3.666 -0.0128 0.1368 -0.0994 + 1881W W 1888 1.948 6.169 4.802 0.2259 0.2482 -0.1434 + 1882W W 1889 2.531 0.756 1.731 0.2026 0.1923 0.0405 + 1883W W 1890 6.489 3.502 2.260 0.0940 -0.2005 -0.2935 + 1884W W 1891 6.278 4.157 4.030 -0.1895 -0.2931 0.0136 + 1885W W 1892 2.542 6.399 6.748 -0.1280 -0.2227 0.1293 + 1886W W 1893 3.530 5.939 6.015 -0.1118 0.1628 0.0268 + 1887W W 1894 6.534 4.582 5.430 -0.4105 0.2825 -0.1337 + 1888W W 1895 1.375 2.701 0.378 -0.2251 0.0097 -0.2356 + 1889W W 1896 2.938 4.604 0.392 0.1837 0.0804 -0.1115 + 1890W W 1897 2.724 5.892 2.179 0.1568 -0.0194 -0.1974 + 1891W W 1898 6.516 6.857 5.421 -0.1887 -0.1630 0.2268 + 1892W W 1899 1.321 4.893 1.430 0.0910 0.1095 0.0696 + 1893W W 1900 6.820 1.487 1.681 -0.0172 -0.2036 0.1851 + 1894W W 1901 3.585 5.065 0.705 -0.1177 -0.1357 0.2466 + 1895W W 1902 3.113 1.817 3.813 0.0161 -0.3845 0.0318 + 1896W W 1903 3.031 1.427 2.228 -0.1949 0.0310 0.0572 + 1897W W 1904 0.312 4.334 3.995 0.3672 0.0973 -0.0041 + 1898W W 1905 4.740 3.417 6.576 -0.1611 0.1387 -0.1880 + 1899W W 1906 6.343 1.120 1.688 -0.0698 0.2194 0.1483 + 1900W W 1907 3.241 4.998 0.204 0.0043 0.1160 0.2970 + 1901W W 1908 6.094 1.182 4.382 -0.0471 0.2663 0.0983 + 1902W W 1909 4.508 3.899 1.447 0.1452 -0.1869 -0.1261 + 1903W W 1910 2.832 0.974 4.287 0.1493 0.1331 -0.1283 + 1904W W 1911 1.940 2.621 5.294 0.2943 -0.1112 0.1441 + 1905W W 1912 6.248 1.980 2.107 0.1241 0.3441 -0.1199 + 1906W W 1913 6.532 2.294 6.512 -0.1237 0.0909 0.2215 + 1907W W 1914 0.844 0.018 5.057 0.1309 0.0916 -0.1739 + 1908W W 1915 2.965 3.433 1.838 -0.0865 -0.0856 -0.3525 + 1909W W 1916 2.910 4.334 1.724 0.2828 0.1474 0.0899 + 1910W W 1917 3.000 2.844 2.078 0.3090 -0.2528 0.2501 + 1911W W 1918 0.879 2.716 6.648 -0.1533 0.3618 0.1172 + 1912W W 1919 6.655 1.814 6.405 -0.0096 -0.0595 0.1733 + 1913W W 1920 6.152 1.739 6.420 -0.0763 -0.2973 0.0927 + 1914W W 1921 1.819 0.085 2.440 -0.2265 0.2127 -0.0520 + 1915W W 1922 1.003 4.447 1.432 -0.0838 0.1939 0.1595 + 1916W W 1923 6.261 3.940 2.552 -0.1418 0.0852 0.0478 + 1917W W 1924 0.693 0.572 4.336 0.2008 -0.2714 0.0117 + 1918W W 1925 2.226 6.447 3.165 -0.1341 -0.0206 0.1510 + 1919W W 1926 4.117 3.312 3.931 -0.2758 0.5286 -0.0344 + 1920W W 1927 5.125 0.142 3.032 -0.1160 0.0068 -0.0253 + 1921W W 1928 6.293 1.215 0.216 0.0216 -0.3275 -0.4159 + 1922W W 1929 0.452 1.705 0.188 0.2975 -0.0669 -0.0877 + 1923W W 1930 4.091 4.329 6.415 0.1658 -0.0799 0.1714 + 1924W W 1931 3.601 5.642 4.223 -0.0160 -0.1520 -0.0275 + 1925W W 1932 0.055 4.218 1.736 0.1720 0.0558 -0.0330 + 1926W W 1933 4.133 5.155 4.353 -0.2345 0.0960 0.0837 + 1927W W 1934 1.969 6.042 1.539 -0.1021 0.3464 0.0026 + 1928W W 1935 5.454 6.033 5.491 0.1332 -0.2571 -0.0232 + 1929W W 1936 3.909 5.578 5.985 0.2811 -0.3748 -0.3066 + 1930W W 1937 5.234 6.583 5.397 -0.0067 0.0613 -0.1240 + 1931W W 1938 0.547 0.682 0.616 0.1003 0.0597 0.0076 + 1932W W 1939 1.381 1.260 3.382 0.1448 -0.1597 0.0419 + 1933W W 1940 1.221 0.513 1.291 -0.1063 -0.0318 -0.1531 + 1934W W 1941 3.223 5.607 2.494 -0.1371 0.3039 -0.1261 + 1935W W 1942 2.359 6.694 1.086 0.1271 -0.0104 -0.0395 + 1936W W 1943 2.420 5.454 2.122 -0.1288 -0.2151 0.2811 + 1937W W 1944 4.885 0.642 5.759 -0.2384 -0.0483 0.0763 + 1938W W 1945 3.149 3.954 3.507 0.0797 -0.1951 -0.3412 + 1939W W 1946 5.608 1.017 4.114 -0.5346 -0.0582 -0.0747 + 1940W W 1947 3.571 0.263 6.153 -0.0478 0.0947 -0.0618 + 1941W W 1948 2.738 3.494 5.595 -0.0428 -0.2703 0.0769 + 1942W W 1949 5.616 5.255 2.801 0.2361 -0.1386 0.5011 + 1943W W 1950 6.571 3.656 1.756 -0.1938 -0.0690 0.1101 + 1944W W 1951 5.311 2.818 2.751 -0.1145 0.2172 -0.1459 + 1945W W 1952 6.068 1.507 2.936 -0.1453 0.2701 0.2321 + 1946W W 1953 5.201 1.978 3.514 -0.0184 -0.2377 0.0676 + 1947W W 1954 2.622 2.057 0.552 0.2193 -0.1736 0.1297 + 1948W W 1955 2.868 3.289 0.193 -0.0173 -0.2668 -0.0189 + 1949W W 1956 0.534 0.392 6.393 0.2887 -0.3496 -0.3204 + 1950W W 1957 0.216 2.026 4.173 0.0959 0.0517 -0.1044 + 1951W W 1958 5.501 1.806 0.693 0.0590 -0.0118 -0.3477 + 1952W W 1959 4.773 5.388 5.992 0.0676 -0.2284 0.1431 + 1953W W 1960 3.120 4.312 4.090 -0.1018 -0.2920 -0.3336 + 1954W W 1961 1.814 2.285 4.937 0.1100 -0.0289 0.5883 + 1955W W 1962 5.259 1.734 0.075 -0.0625 -0.1678 -0.0773 + 1956W W 1963 1.005 0.973 1.131 -0.1636 -0.0584 -0.0658 + 1957W W 1964 5.078 2.483 4.731 -0.2010 -0.1183 0.0809 + 1958W W 1965 0.998 1.824 5.052 -0.1776 0.0775 0.1814 + 1959W W 1966 0.211 3.429 1.424 0.0566 0.0978 -0.2968 + 1960W W 1967 2.430 1.336 3.029 0.0333 0.1162 -0.1644 + 1961W W 1968 3.897 2.655 3.227 -0.0437 0.1492 0.0052 + 1962W W 1969 5.696 3.206 2.563 -0.0857 -0.0057 0.1121 + 1963W W 1970 5.117 4.067 2.298 0.1034 0.0551 0.2887 + 1964W W 1971 4.248 5.267 5.802 -0.0241 0.0663 -0.3390 + 1965W W 1972 6.599 3.116 3.182 0.0314 -0.0093 0.1024 + 1966W W 1973 2.535 6.732 3.459 0.0577 -0.0325 -0.0131 + 1967W W 1974 4.737 6.392 0.485 0.1855 0.1375 0.0506 + 1968W W 1975 4.527 3.535 0.701 -0.1764 0.0422 -0.1477 + 1969W W 1976 0.031 5.168 4.059 0.2915 -0.1275 -0.0155 + 1970W W 1977 4.700 0.105 4.780 0.0848 0.0125 -0.1699 + 1971W W 1978 2.602 1.987 1.107 -0.0142 -0.1376 -0.0333 + 1972W W 1979 1.363 0.482 3.534 -0.3139 -0.2641 0.2485 + 1973W W 1980 2.514 3.881 5.840 0.0113 -0.1497 0.0506 + 1974W W 1981 5.309 4.972 4.813 0.2513 -0.0230 0.0950 + 1975W W 1982 4.278 2.901 2.330 -0.3007 -0.0882 0.0324 + 1976W W 1983 6.567 0.544 2.642 0.3987 0.1746 -0.2650 + 1977W W 1984 5.702 2.395 2.719 -0.2276 -0.0049 0.1663 + 1978W W 1985 2.726 4.108 3.302 0.0520 0.4909 0.1263 + 1979W W 1986 1.605 0.721 5.923 -0.1958 -0.0989 0.0563 + 1980W W 1987 3.140 0.426 3.854 -0.2491 0.3616 -0.1654 + 1981W W 1988 0.428 5.803 2.267 0.3842 -0.5409 -0.2575 + 1982W W 1989 2.052 1.619 3.266 0.1550 -0.0516 0.0383 + 1983W W 1990 2.389 5.951 6.827 -0.1565 0.0502 0.0005 + 1984W W 1991 1.947 6.682 4.078 0.2005 0.1926 -0.1317 + 1985W W 1992 1.398 3.180 5.089 -0.1045 -0.0176 0.1033 + 1986W W 1993 5.886 6.184 2.632 0.2010 -0.0276 -0.1067 + 1987W W 1994 2.953 0.296 1.812 -0.0651 -0.1409 -0.2546 + 1988W W 1995 0.065 4.263 5.276 0.0768 -0.0075 0.3236 + 1989W W 1996 5.543 6.755 1.651 -0.1190 0.2150 0.1150 + 1990W W 1997 2.938 3.142 4.395 0.0873 -0.0923 0.0817 + 1991W W 1998 1.848 3.326 5.395 0.1169 -0.1724 0.0742 + 1992W W 1999 4.234 4.642 3.341 -0.0633 0.1206 -0.1377 + 1993W W 2000 6.768 2.726 6.190 0.2174 0.1514 0.0122 + 1994W W 2001 5.375 6.593 3.425 -0.1462 0.2623 -0.0225 + 1995W W 2002 0.741 0.500 1.468 -0.1080 -0.0239 0.0155 + 1996W W 2003 1.711 5.885 0.596 -0.1411 -0.2675 -0.0503 + 1997W W 2004 0.148 1.401 6.763 0.1387 -0.2498 0.2238 + 1998W W 2005 0.333 3.889 5.095 -0.2052 0.3004 -0.6647 + 1999W W 2006 4.204 2.055 1.653 -0.1610 -0.0257 -0.4744 + 2000W W 2007 5.417 3.884 1.956 -0.3432 0.3039 -0.1838 + 2001W W 2008 5.526 3.101 1.022 0.1346 -0.2169 -0.4473 + 2002W W 2009 5.022 3.441 0.219 -0.0348 0.2618 0.0356 + 2003W W 2010 1.246 1.261 3.901 -0.1653 0.1381 0.0350 + 2004W W 2011 0.542 1.942 5.098 0.0712 0.0375 -0.0862 + 2005W W 2012 6.804 6.796 2.282 -0.0764 0.4319 0.0820 + 2006W W 2013 4.118 3.514 6.027 -0.0734 -0.0753 -0.1808 + 2007W W 2014 4.994 4.967 0.311 -0.0094 -0.0433 0.1096 + 2008W W 2015 5.688 6.786 5.564 0.2556 0.0984 0.0353 + 2009W W 2016 1.118 6.256 4.310 0.3772 -0.1941 0.0940 + 2010W W 2017 5.072 0.142 5.617 -0.0449 -0.2799 0.2383 + 2011W W 2018 5.893 5.581 2.507 0.1185 0.2607 -0.0232 + 2012W W 2019 4.778 6.751 6.174 -0.2323 -0.1559 -0.1243 + 2013W W 2020 0.633 3.882 0.789 0.3651 -0.1768 -0.1477 + 2014W W 2021 5.948 4.352 5.870 0.0538 0.1390 -0.0583 + 2015W W 2022 0.495 0.970 2.877 0.2197 -0.1125 -0.1011 + 2016W W 2023 0.799 0.887 5.627 -0.1076 -0.1681 -0.2493 + 2017W W 2024 5.348 5.975 6.057 -0.1432 0.0533 0.6162 + 2018W W 2025 4.743 5.090 5.575 -0.0412 0.0929 -0.0624 + 2019W W 2026 2.395 1.229 4.122 -0.1422 0.2188 -0.0847 + 2020W W 2027 2.181 1.372 6.536 0.2306 0.1635 0.1982 + 2021W W 2028 2.370 2.605 0.269 -0.0086 0.1900 0.3144 + 2022W W 2029 5.811 4.787 4.588 0.0363 0.0753 -0.3264 + 2023W W 2030 0.184 1.189 3.946 0.0588 -0.0334 -0.0098 + 2024W W 2031 5.088 6.072 5.146 -0.0080 -0.1417 -0.3242 + 2025W W 2032 2.930 4.023 5.586 -0.1405 0.0509 0.0274 + 2026W W 2033 0.358 3.945 6.337 -0.3124 0.1183 0.0044 + 2027W W 2034 0.989 5.089 0.592 0.0824 0.1891 0.0089 + 2028W W 2035 1.737 3.105 1.936 0.2049 -0.2121 0.2665 + 2029W W 2036 6.683 0.444 5.317 0.1072 -0.2825 0.0537 + 2030W W 2037 3.167 5.111 2.743 -0.0568 -0.0380 0.0686 + 2031W W 2038 1.287 4.168 4.921 0.2804 -0.0857 0.0027 + 2032W W 2039 2.799 4.888 1.600 -0.1570 0.0323 -0.1640 + 2033W W 2040 4.763 2.480 4.285 0.1153 0.1155 -0.1479 + 2034W W 2041 5.275 6.388 1.957 -0.0383 0.0095 0.1933 + 2035W W 2042 6.846 5.381 5.437 0.0855 -0.0769 0.0929 + 2036W W 2043 5.785 3.460 6.685 -0.0118 0.2394 0.1129 + 2037W W 2044 3.281 1.268 0.967 -0.0005 -0.2183 -0.1272 + 2038W W 2045 0.248 5.743 6.582 -0.1224 0.0080 -0.0554 + 2039W W 2046 5.335 0.753 3.761 0.0096 0.1028 0.1520 + 2040W W 2047 4.093 2.562 1.783 0.0633 -0.1165 -0.1623 + 2041W W 2048 4.850 5.650 5.120 0.1018 0.0239 -0.0307 + 2042W W 2049 3.373 2.866 6.214 -0.1763 0.1880 0.2430 + 2043W W 2050 4.529 5.587 5.564 -0.2947 -0.1712 -0.0360 + 2044W W 2051 2.366 0.305 0.230 0.0866 -0.0473 -0.0839 + 2045W W 2052 6.405 4.461 0.667 0.2832 0.0154 0.0588 + 2046W W 2053 6.066 6.766 4.767 0.1942 0.0021 -0.3401 + 2047W W 2054 5.716 0.413 3.811 -0.1140 -0.2584 0.0298 + 2048W W 2055 1.174 4.374 4.461 -0.0221 0.0193 0.0684 + 2049W W 2056 5.426 1.014 5.052 0.1600 0.1914 0.0129 + 2050W W 2057 6.034 3.317 0.986 -0.0923 -0.0948 -0.0184 + 2051W W 2058 0.818 5.246 3.372 -0.0030 -0.2325 0.2107 + 2052W W 2059 1.690 0.064 3.588 0.1211 -0.0596 0.0953 + 2053W W 2060 0.907 4.689 0.234 -0.2634 0.0010 -0.0415 + 2054W W 2061 0.802 4.264 6.854 -0.1181 -0.0843 -0.0874 + 2055W W 2062 5.458 5.576 4.481 -0.2794 -0.2157 -0.0707 + 2056W W 2063 4.853 5.863 2.780 -0.0618 -0.2765 -0.0792 + 2057W W 2064 1.936 5.275 2.970 0.0166 -0.1119 -0.2375 + 2058W W 2065 2.139 6.382 0.787 -0.6002 -0.0704 0.0310 + 2059W W 2066 0.482 3.345 0.307 -0.2199 -0.0337 0.1706 + 2060W W 2067 6.754 0.250 6.263 -0.4552 -0.0587 -0.3480 + 2061W W 2068 2.695 1.629 4.016 -0.3249 0.0083 0.6354 + 2062W W 2069 5.887 5.717 1.455 0.0733 0.2451 0.5023 + 2063W W 2070 4.185 1.137 5.248 -0.2096 0.1291 0.4236 + 2064W W 2071 2.260 4.783 2.919 0.1248 0.0788 -0.0763 + 2065W W 2072 2.323 1.322 4.928 0.0120 0.2378 0.1593 + 2066W W 2073 0.696 2.265 4.285 0.2259 0.2132 -0.0577 + 2067W W 2074 5.126 6.384 0.885 -0.2438 0.1161 -0.2988 + 2068W W 2075 6.492 1.372 4.649 -0.1687 -0.1086 -0.1892 + 2069W W 2076 4.688 6.696 5.498 -0.1388 -0.1715 0.2071 + 2070W W 2077 1.837 0.190 4.919 0.0325 0.1029 0.0413 + 2071W W 2078 3.121 2.499 3.496 -0.3354 -0.1432 0.0355 + 2072W W 2079 6.260 1.028 2.208 -0.2465 -0.1065 0.0729 + 2073W W 2080 3.423 6.264 3.406 -0.3612 0.3799 0.2332 + 2074W W 2081 4.203 3.531 6.549 -0.0995 0.2423 0.1864 + 2075W W 2082 6.647 6.088 4.718 -0.2692 -0.0457 -0.0533 + 2076W W 2083 3.137 5.463 0.499 0.1013 0.2410 0.1665 + 2077W W 2084 5.990 6.656 2.464 -0.1365 0.0503 0.2806 + 2078W W 2085 0.057 0.816 2.520 -0.0078 0.2432 -0.0478 + 2079W W 2086 4.928 1.196 6.665 -0.1123 -0.2321 -0.1535 + 2080W W 2087 6.697 6.718 0.007 -0.2054 0.1921 -0.2282 + 2081W W 2088 4.848 0.730 0.244 -0.1847 -0.1762 0.1193 + 2082W W 2089 2.760 0.361 3.233 0.1155 -0.0112 0.2729 + 2083W W 2090 0.543 2.987 5.040 0.2240 0.1653 0.0556 + 2084W W 2091 1.046 3.743 5.616 -0.2656 0.0568 -0.2616 + 2085W W 2092 1.083 5.877 0.305 0.1345 0.1269 -0.2992 + 2086W W 2093 1.481 6.217 4.715 0.3908 0.0664 0.3254 + 2087W W 2094 1.847 4.968 2.581 0.0364 0.1939 -0.2322 + 2088W W 2095 1.491 5.963 0.032 0.1171 -0.1213 -0.0420 + 2089W W 2096 5.751 6.411 3.063 0.1464 0.1245 -0.4368 + 2090W W 2097 0.446 2.396 0.602 -0.3718 0.1543 0.0828 + 2091W W 2098 3.531 1.628 4.032 0.0478 -0.2666 -0.1551 + 2092W W 2099 4.256 1.725 0.115 -0.0013 -0.0587 0.1046 + 2093W W 2100 1.492 6.692 4.992 -0.2775 -0.1682 -0.1322 + 2094W W 2101 1.076 6.457 6.812 -0.0821 -0.2285 -0.0908 + 2095W W 2102 0.030 3.355 3.804 -0.0470 0.2518 0.0362 + 2096W W 2103 4.005 5.390 3.937 0.3180 -0.1283 0.2886 + 2097W W 2104 2.583 2.488 6.564 0.2062 0.2076 -0.0733 + 2098W W 2105 3.770 4.877 1.996 -0.1198 0.0866 -0.3466 + 2099W W 2106 0.976 3.186 4.843 -0.2141 0.0449 0.1779 + 2100W W 2107 5.651 5.960 1.134 0.0550 0.1253 -0.0605 + 2101W W 2108 6.333 3.486 3.550 0.0812 -0.0966 0.0610 + 2102W W 2109 3.028 0.845 2.449 -0.0565 -0.0383 -0.0589 + 2103W W 2110 4.425 1.484 5.710 -0.2852 0.2253 -0.1087 + 2104W W 2111 5.543 6.480 2.376 -0.2805 0.0106 -0.0650 + 2105W W 2112 1.337 2.169 2.655 -0.0137 -0.1329 -0.1912 + 2106W W 2113 4.027 6.599 6.350 0.2717 0.2777 -0.0719 + 2107W W 2114 3.414 6.316 2.474 0.1170 0.2366 -0.1434 + 2108W W 2115 4.077 1.893 5.456 0.1881 -0.0249 0.1007 + 2109W W 2116 0.095 4.495 0.993 -0.0853 -0.1395 -0.3034 + 2110W W 2117 3.111 6.383 0.705 -0.0546 0.1468 -0.2358 + 2111W W 2118 1.278 4.701 0.777 0.0286 -0.3617 -0.0361 + 2112W W 2119 6.196 2.259 4.116 0.2199 0.0175 0.1452 + 2113W W 2120 2.668 2.619 2.709 0.2296 -0.2009 -0.3064 + 2114W W 2121 2.386 5.422 2.954 0.2670 0.0749 0.3534 + 2115W W 2122 3.847 1.305 5.563 0.1908 -0.2936 0.1382 + 2116W W 2123 6.749 3.564 3.273 0.0257 0.1682 0.0643 + 2117W W 2124 5.754 2.265 0.885 0.0053 0.1086 -0.1361 + 2118W W 2125 4.569 1.006 5.807 -0.0462 -0.2776 -0.0126 + 2119W W 2126 1.523 3.993 0.515 -0.2356 -0.2538 -0.2497 + 2120W W 2127 1.393 2.160 5.826 -0.0092 0.0465 -0.0637 + 2121W W 2128 1.052 4.063 1.086 0.0762 0.0946 0.1544 + 2122W W 2129 0.435 4.837 4.069 0.2986 -0.0452 0.0924 + 2123W W 2130 4.784 0.512 2.629 -0.0404 -0.0618 -0.2468 + 2124W W 2131 1.035 5.390 6.289 0.0400 0.1430 0.1043 + 2125W W 2132 4.404 6.578 4.605 -0.0986 -0.0737 0.1708 + 2126W W 2133 4.326 0.664 5.556 0.0939 -0.2737 -0.0002 + 2127W W 2134 4.877 5.116 1.182 0.2725 -0.1206 0.1720 + 2128W W 2135 1.878 2.209 5.920 0.1341 -0.1038 0.2775 + 2129W W 2136 6.584 6.183 6.165 0.0845 -0.3981 0.0580 + 2130W W 2137 1.318 3.592 2.829 0.3615 -0.1479 -0.0895 + 2131W W 2138 0.478 0.041 2.292 0.1545 -0.2202 -0.1941 + 2132W W 2139 5.719 0.318 4.695 0.0277 0.2352 -0.0594 + 2133W W 2140 1.224 3.999 0.121 0.2682 0.2410 0.1297 + 2134W W 2141 0.348 0.673 1.123 0.0186 0.1005 -0.1662 + 2135W W 2142 1.483 1.029 4.858 -0.2009 -0.0180 -0.0902 + 2136W W 2143 1.708 0.751 2.076 0.1973 -0.2425 0.2112 + 2137W W 2144 6.606 5.175 1.450 0.1153 0.0149 0.0582 + 2138W W 2145 3.208 3.215 3.942 -0.0393 0.1361 -0.1330 + 2139W W 2146 4.390 2.988 2.990 0.1108 -0.3294 0.1966 + 2140W W 2147 0.280 3.199 3.113 -0.1503 0.1565 -0.1018 + 2141W W 2148 2.717 6.712 6.386 -0.0523 -0.0623 -0.1622 + 2142W W 2149 0.326 2.924 2.310 0.3338 0.1066 0.2256 + 2143W W 2150 6.083 2.756 3.999 0.0161 -0.2002 -0.4174 + 2144W W 2151 0.671 6.272 2.268 0.0713 -0.0906 -0.0911 + 2145W W 2152 0.760 4.034 2.286 0.1183 -0.0400 -0.0590 + 2146W W 2153 0.781 5.971 1.779 0.2027 0.0246 -0.1055 + 2147W W 2154 1.814 0.246 5.929 0.1141 0.0741 0.1831 + 2148W W 2155 0.875 4.126 5.249 -0.4261 0.1662 0.0433 + 2149W W 2156 1.644 5.203 1.751 -0.0625 0.2453 -0.1744 + 2150W W 2157 5.371 5.614 1.425 -0.0195 0.0146 0.2396 + 2151W W 2158 1.512 3.582 1.927 -0.0115 0.2291 0.0109 + 2152W W 2159 3.860 3.854 3.074 -0.0220 0.2053 0.2379 + 2153W W 2160 0.177 0.338 2.604 0.1565 0.0443 0.0742 + 2154W W 2161 6.233 5.245 4.641 0.0797 0.2343 -0.2574 + 2155W W 2162 3.785 4.883 3.818 -0.1103 -0.2560 -0.2566 + 2156W W 2163 5.747 1.486 5.158 -0.3190 -0.1665 0.2818 + 2157W W 2164 5.588 5.487 5.429 -0.0628 -0.3838 0.0270 + 2158W W 2165 6.839 5.674 2.768 0.1277 0.1492 0.0045 + 2159W W 2166 3.160 0.896 3.902 0.2804 0.1164 -0.2269 + 2160W W 2167 4.343 3.675 4.306 0.0161 -0.0314 -0.1962 + 2161W W 2168 2.572 4.152 1.213 -0.0843 -0.2219 -0.0150 + 2162W W 2169 6.205 5.052 3.275 0.1890 0.0202 0.2047 + 2163W W 2170 1.057 5.902 4.716 0.2836 0.0534 0.2524 + 2164W W 2171 3.339 0.812 5.022 0.1761 0.1498 -0.0268 + 2165W W 2172 6.705 6.096 6.708 0.0357 0.1937 0.1116 + 2166W W 2173 4.332 4.038 0.465 -0.2513 0.2756 0.1392 + 2167W W 2174 2.858 2.827 1.520 -0.3691 -0.0147 -0.0567 + 2168W W 2175 1.193 0.562 5.726 -0.1441 -0.0965 0.3419 + 2169W W 2176 1.368 3.893 3.199 -0.2352 -0.3467 0.0436 + 2170W W 2177 1.614 0.962 2.646 -0.3506 0.0068 0.0226 + 2171W W 2178 1.338 2.103 1.086 0.2536 0.3911 0.1194 + 2172W W 2179 5.563 2.159 0.219 -0.2505 -0.1846 0.1388 + 2173W W 2180 1.359 1.504 5.037 -0.1324 0.3840 -0.1101 + 2174W W 2181 5.743 5.184 3.350 -0.0894 -0.0821 -0.1197 + 2175W W 2182 5.231 0.262 3.989 -0.2352 0.1367 0.1381 + 2176W W 2183 3.788 6.671 5.465 0.1013 0.1854 -0.0598 + 2177W W 2184 0.789 5.289 5.886 0.1419 -0.1461 0.2554 + 2178W W 2185 3.596 3.179 4.621 -0.2382 -0.1679 0.0659 + 2179W W 2186 4.647 2.190 1.738 -0.1506 0.0846 -0.1233 + 2180W W 2187 0.847 6.853 6.632 0.2119 0.0703 -0.0605 + 2181W W 2188 3.885 5.607 0.047 0.2472 0.2265 -0.1990 + 2182W W 2189 2.777 5.348 2.536 0.0439 -0.0956 0.2648 + 2183W W 2190 6.506 0.228 3.536 -0.2186 0.1035 0.0453 + 2184W W 2191 0.789 1.340 2.614 0.1109 -0.1455 -0.0204 + 2185W W 2192 0.833 2.966 6.172 -0.0357 0.1985 0.0205 + 2186W W 2193 5.615 1.404 3.164 0.0218 -0.1050 -0.0527 + 2187W W 2194 1.079 3.720 5.054 -0.3563 -0.2838 -0.2520 + 2188W W 2195 5.711 3.678 5.390 -0.0447 -0.1986 -0.2790 + 2189W W 2196 3.601 1.219 2.222 -0.3131 0.1979 0.2577 + 2190W W 2197 4.261 0.368 1.139 0.0745 0.1442 -0.0674 + 2191W W 2198 4.995 3.557 2.119 0.0577 -0.0901 0.1595 + 2192W W 2199 0.104 2.643 1.999 0.3376 0.1028 0.2933 + 2193W W 2200 0.489 3.470 6.228 0.0654 -0.0956 0.2215 + 2194W W 2201 2.601 1.978 2.475 -0.3728 0.0864 0.2128 + 2195W W 2202 4.362 5.162 2.750 -0.3332 -0.1911 0.0065 + 2196W W 2203 3.412 5.475 1.859 0.3063 0.2473 -0.0218 + 2197W W 2204 6.022 3.709 4.783 0.0744 -0.1277 0.0100 + 2198W W 2205 1.318 0.888 5.308 -0.1127 0.2861 0.1382 + 2199W W 2206 4.129 4.191 4.209 -0.2093 -0.3056 -0.0152 + 2200W W 2207 6.176 3.392 2.619 0.1674 0.0860 -0.1888 + 2201W W 2208 3.207 2.686 0.328 -0.0973 0.1272 -0.2685 + 2202W W 2209 0.091 5.835 5.658 0.3003 0.1214 -0.3294 + 2203W W 2210 1.787 2.819 4.814 -0.0266 -0.1922 -0.0674 + 2204W W 2211 3.262 4.538 6.794 -0.1620 0.1003 -0.1257 + 2205W W 2212 5.002 2.970 4.862 -0.2677 0.0910 0.0719 + 2206W W 2213 1.130 6.321 2.755 0.2821 -0.1674 0.0298 + 2207W W 2214 4.775 2.242 3.425 -0.0892 -0.1025 0.2551 + 2208W W 2215 5.247 5.580 1.983 -0.0251 0.2879 0.1685 + 2209W W 2216 4.621 1.408 3.308 -0.1257 0.2637 -0.3288 + 2210W W 2217 3.354 3.669 6.600 -0.1753 -0.2456 0.1512 + 2211W W 2218 4.328 2.428 3.379 -0.1306 0.1695 -0.1440 + 2212W W 2219 4.308 2.824 1.427 0.1585 0.0160 0.4397 + 2213W W 2220 2.330 3.071 1.553 0.1686 -0.1909 0.0049 + 2214W W 2221 0.198 2.492 4.311 -0.2342 -0.0554 -0.5091 + 2215W W 2222 3.770 4.313 6.052 0.2777 -0.0506 -0.0493 + 2216W W 2223 0.375 0.361 5.936 0.0426 0.0649 -0.1836 + 2217W W 2224 6.481 2.560 4.414 0.1889 -0.0409 0.1921 + 2218W W 2225 0.108 4.605 4.461 -0.0995 -0.0620 0.0297 + 2219W W 2226 0.692 6.067 0.993 -0.1997 -0.0413 0.0303 + 2220W W 2227 5.522 0.578 4.246 -0.2511 0.2178 -0.1075 + 2221W W 2228 3.617 4.457 4.151 0.0520 0.0955 -0.1614 + 2222W W 2229 0.057 6.266 4.291 0.2801 0.0167 -0.2145 + 2223W W 2230 6.672 1.592 0.310 0.1815 -0.0891 0.1800 + 2224W W 2231 3.514 2.304 3.209 0.1611 -0.0044 0.1356 + 2225W W 2232 6.750 2.240 6.066 -0.1947 -0.1335 -0.3477 + 2226W W 2233 1.655 1.295 5.395 0.0743 -0.1037 0.1198 + 2227W W 2234 1.500 4.229 3.561 0.1570 0.0705 -0.0814 + 2228W W 2235 1.560 3.636 5.802 0.3108 -0.1769 -0.1351 + 2229W W 2236 3.856 1.014 0.903 -0.0281 -0.2339 -0.1766 + 2230W W 2237 1.852 6.669 4.581 0.0762 -0.0558 -0.1764 + 2231W W 2238 2.215 5.880 0.604 -0.1491 0.0042 0.0600 + 2232W W 2239 4.172 3.748 1.050 -0.1277 0.0133 -0.3645 + 2233W W 2240 3.358 3.737 2.347 0.3363 -0.4100 0.1530 + 2234W W 2241 5.298 0.541 2.290 -0.0084 -0.0674 0.0013 + 2235W W 2242 4.818 6.335 4.446 0.0329 -0.3562 0.1230 + 2236W W 2243 4.945 2.141 6.738 -0.1296 -0.0473 -0.2049 + 2237W W 2244 1.856 6.013 1.052 0.0563 -0.1066 0.0937 + 2238W W 2245 6.038 2.093 5.736 0.0973 0.0501 0.1331 + 2239W W 2246 2.195 5.430 6.656 -0.2170 -0.2610 0.0300 + 2240W W 2247 5.621 4.110 3.310 0.1799 -0.2888 0.3630 + 2241W W 2248 3.896 4.434 3.686 0.0860 -0.0882 -0.1464 + 2242W W 2249 6.278 2.540 0.042 -0.1451 -0.0939 -0.1738 + 2243W W 2250 0.130 5.050 1.092 0.2076 -0.2341 0.1373 + 2244W W 2251 2.789 6.785 4.988 0.5591 -0.3903 -0.0702 + 2245W W 2252 1.307 3.592 6.576 -0.0602 -0.1959 -0.1472 + 2246W W 2253 5.947 0.141 5.202 0.0227 -0.0684 0.0201 + 2247W W 2254 6.122 3.291 3.116 -0.2278 0.0358 0.1194 + 2248W W 2255 4.261 0.036 2.248 -0.1096 -0.0625 -0.2288 + 2249W W 2256 5.530 0.514 0.032 0.0455 0.3776 0.0766 + 2250W W 2257 1.061 1.783 0.809 -0.2075 0.0966 0.0213 + 2251W W 2258 0.795 2.712 4.610 -0.1126 -0.3223 -0.0809 + 2252W W 2259 0.136 1.487 4.427 0.1406 0.0085 -0.2263 + 2253W W 2260 6.165 5.294 1.713 -0.5619 -0.1822 -0.1743 + 2254W W 2261 5.907 2.171 6.544 0.1667 -0.3549 -0.2249 + 2255W W 2262 1.392 3.160 0.159 0.2672 0.1131 -0.0689 + 2256W W 2263 2.804 0.790 5.609 0.0354 -0.0092 0.4080 + 2257W W 2264 3.754 5.147 0.242 0.0055 0.2319 0.0295 + 2258W W 2265 6.811 5.987 1.526 -0.2358 0.0034 -0.0845 + 2259W W 2266 5.081 2.951 0.467 -0.1568 0.1043 0.1630 + 2260W W 2267 6.140 6.238 4.829 -0.1342 0.2982 0.0293 + 2261W W 2268 3.317 0.648 4.389 0.0469 0.2359 -0.0410 + 2262W W 2269 2.454 6.492 5.323 0.1914 -0.0406 0.2161 + 2263W W 2270 1.370 1.476 4.422 -0.0468 -0.2221 0.1230 + 2264W W 2271 2.761 0.495 5.151 -0.0842 0.0585 0.4385 + 2265W W 2272 2.600 1.427 2.529 0.0776 -0.0667 -0.3996 + 2266W W 2273 5.927 1.092 5.437 0.0362 0.2110 0.3253 + 2267W W 2274 6.219 2.268 1.014 -0.1951 0.2924 0.2731 + 2268W W 2275 2.804 4.521 0.866 0.0185 0.1796 0.0387 + 2269W W 2276 6.736 4.639 4.051 0.4397 -0.1322 -0.0360 + 2270W W 2277 6.853 4.337 5.787 -0.1396 -0.0122 0.1900 + 2271W W 2278 4.681 4.524 4.136 0.2037 0.2489 0.0991 + 2272W W 2279 6.596 1.251 3.626 -0.1498 0.1027 -0.0736 + 2273W W 2280 5.942 3.569 2.218 -0.3669 -0.0427 -0.2169 + 2274W W 2281 1.741 3.917 4.843 0.3896 0.3423 -0.0788 + 2275W W 2282 3.110 2.136 1.198 0.3013 -0.1279 0.0060 + 2276W W 2283 6.190 0.919 6.585 -0.1227 0.0726 -0.2112 + 2277W W 2284 6.173 2.936 4.513 -0.1821 -0.2468 -0.1184 + 2278W W 2285 4.584 4.345 2.392 -0.0450 -0.1352 -0.0086 + 2279W W 2286 1.420 4.401 3.078 0.0559 0.0679 -0.2202 + 2280W W 2287 4.518 6.209 2.931 0.2278 -0.0229 0.1770 + 2281W W 2288 5.548 3.520 3.659 -0.2832 0.0623 -0.1207 + 2282W W 2289 2.052 4.582 6.102 0.0122 -0.0657 -0.2715 + 2283W W 2290 2.605 6.822 2.992 0.1501 -0.1451 0.1938 + 2284W W 2291 0.961 2.456 2.775 -0.0878 -0.3976 0.0474 + 2285W W 2292 6.121 3.108 2.231 -0.2287 0.0472 -0.0109 + 2286W W 2293 4.007 4.724 0.479 -0.1996 0.1608 0.2431 + 2287W W 2294 3.290 0.504 0.327 -0.1121 -0.0782 -0.0050 + 2288W W 2295 2.535 1.566 5.317 -0.2279 0.4401 0.0611 + 2289W W 2296 4.378 6.087 4.390 0.0273 -0.1060 -0.2463 + 2290W W 2297 3.238 6.273 1.185 -0.1784 -0.3671 0.1712 + 2291W W 2298 4.148 0.708 2.055 0.2914 -0.3495 -0.0912 + 2292W W 2299 4.393 1.285 2.912 0.0473 0.0512 -0.1845 + 2293W W 2300 2.200 4.786 5.484 0.0295 -0.2060 0.1305 + 2294W W 2301 4.811 1.409 4.073 -0.3137 0.0188 0.0279 + 2295W W 2302 1.768 6.018 2.367 -0.0325 0.2930 -0.0413 + 2296W W 2303 3.530 5.899 0.839 0.0021 0.1541 -0.4202 + 2297W W 2304 1.262 1.729 0.324 0.3255 0.2582 -0.0327 + 2298W W 2305 0.342 1.842 6.491 -0.2681 -0.1122 0.2299 + 2299W W 2306 4.577 4.932 0.755 0.1884 0.1463 -0.0121 + 2300W W 2307 5.854 3.828 5.833 0.1418 -0.0641 0.0450 + 2301W W 2308 4.478 6.060 0.133 0.0309 0.1098 -0.1255 + 2302W W 2309 2.102 4.713 2.217 0.0358 -0.2657 -0.0461 + 2303W W 2310 6.503 0.033 2.751 0.1081 -0.3834 0.1752 + 2304W W 2311 0.847 0.554 0.953 -0.1189 -0.0387 0.2172 + 2305W W 2312 2.667 2.082 5.361 -0.3100 0.0388 0.1513 + 2306W W 2313 4.109 0.910 2.770 -0.0006 0.1990 0.0017 + 2307W W 2314 4.220 0.635 6.540 -0.0336 0.0865 0.1033 + 2308W W 2315 5.334 4.334 6.578 0.0110 0.2375 -0.1657 + 2309W W 2316 4.619 4.112 4.463 0.2114 0.3181 0.1674 + 2310W W 2317 3.702 0.301 3.658 0.3728 0.0930 0.1833 + 2311W W 2318 4.599 2.067 0.311 0.4465 -0.1776 -0.1298 + 2312W W 2319 4.166 5.214 6.813 -0.1585 0.4272 0.2577 + 2313W W 2320 5.243 4.362 5.895 0.2185 0.2434 0.2533 + 2314W W 2321 5.124 2.290 3.900 -0.2361 0.0794 -0.0165 + 2315W W 2322 4.895 3.820 5.730 0.1334 -0.4207 -0.1141 + 2316W W 2323 4.060 2.295 0.810 0.0639 0.0701 -0.4428 + 2317W W 2324 0.653 3.195 1.338 0.0612 0.1127 0.0226 + 2318W W 2325 2.779 6.498 1.244 -0.4337 -0.1024 -0.1622 + 2319W W 2326 0.472 1.767 0.736 -0.0606 0.1316 -0.1572 + 2320W W 2327 4.179 2.381 1.297 -0.1172 -0.0361 0.0788 + 2321W W 2328 2.438 6.845 4.156 -0.0308 -0.1450 -0.2266 + 2322W W 2329 6.075 3.280 6.224 0.0414 -0.0663 -0.4091 + 2323W W 2330 1.610 1.829 6.191 0.1096 0.0546 0.0961 + 2324W W 2331 3.554 2.438 0.612 -0.0563 -0.0963 0.0225 + 2325W W 2332 3.182 4.641 5.001 0.2899 0.2028 0.1454 + 2326W W 2333 2.542 6.010 4.477 0.0254 0.0933 0.0354 + 2327W W 2334 6.120 6.208 1.088 0.0648 -0.1098 -0.1647 + 2328W W 2335 6.179 0.350 6.201 -0.0689 0.0810 0.1763 + 2329W W 2336 2.466 3.508 5.130 0.0062 0.1317 0.4313 + 2330W W 2337 4.378 1.354 6.639 0.0223 -0.1757 0.3044 + 2331W W 2338 1.643 6.786 0.512 0.0807 -0.0843 -0.1204 + 2332W W 2339 3.628 0.794 2.932 0.0310 0.3384 0.0374 + 2333W W 2340 3.766 2.996 6.659 0.0130 0.2757 0.1729 + 2334W W 2341 5.271 0.726 4.640 0.0049 -0.4622 0.0375 + 2335W W 2342 3.981 3.353 2.910 0.0178 -0.0175 -0.1869 + 2336W W 2343 1.761 5.707 6.500 -0.0641 -0.1235 -0.2877 + 2337W W 2344 6.302 3.451 0.280 -0.1235 0.0680 0.3923 + 2338W W 2345 6.621 0.343 4.432 -0.1834 0.1767 0.1294 + 2339W W 2346 5.079 0.356 1.003 0.0115 -0.0110 0.1192 + 2340W W 2347 0.885 3.588 3.713 -0.0692 -0.0246 -0.0461 + 2341W W 2348 2.287 5.106 3.367 -0.2629 0.0863 0.0101 + 2342W W 2349 0.672 4.987 6.691 -0.0826 -0.0461 0.1042 + 2343W W 2350 3.509 3.251 5.337 -0.0650 -0.2162 0.0912 + 2344W W 2351 6.825 1.915 5.657 -0.1296 -0.0580 -0.0396 + 2345W W 2352 4.611 4.439 6.313 0.2038 -0.0590 0.1411 + 2346W W 2353 2.159 6.828 0.542 0.1396 0.1235 0.2752 + 2347W W 2354 0.737 3.794 1.432 -0.1332 0.2118 0.3839 + 2348W W 2355 6.104 3.082 0.549 0.1465 -0.3165 0.2405 + 2349W W 2356 1.295 1.553 2.403 -0.0364 -0.2076 -0.3143 + 2350W W 2357 2.170 1.249 1.755 -0.2793 0.0492 0.2142 + 2351W W 2358 1.983 2.641 3.395 -0.1548 0.2326 0.0501 + 2352W W 2359 3.615 2.903 0.600 -0.0081 -0.1197 0.2286 + 2353W W 2360 6.621 0.566 2.173 -0.0142 0.3859 -0.0181 + 2354W W 2361 4.623 1.714 1.615 0.0085 0.0258 -0.0354 + 2355W W 2362 2.678 4.307 6.200 0.2048 0.1436 0.2999 + 2356W W 2363 2.000 3.476 1.762 0.2540 0.1386 0.1111 + 2357W W 2364 6.076 2.092 0.515 -0.0796 -0.1404 0.0985 + 2358W W 2365 4.417 2.986 5.287 -0.1340 -0.0536 0.1479 + 2359W W 2366 3.864 1.138 6.070 0.0027 0.0659 -0.0166 + 2360W W 2367 0.403 1.249 1.837 0.1463 0.0506 0.1816 + 2361W W 2368 3.382 1.831 3.009 0.4401 0.0541 0.0451 + 2362W W 2369 4.054 6.784 3.725 0.0406 -0.0470 -0.1073 + 2363W W 2370 6.525 6.404 5.665 0.0870 0.0876 -0.3260 + 2364W W 2371 1.358 2.416 5.029 -0.0884 -0.0089 0.1137 + 2365W W 2372 6.655 1.002 6.665 -0.2839 -0.0356 -0.3042 + 2366W W 2373 4.583 4.506 4.963 0.2239 -0.1833 0.2309 + 2367W W 2374 3.866 6.075 4.140 0.0100 -0.1184 -0.2315 + 2368W W 2375 3.109 4.940 0.734 0.0745 0.1278 0.1066 + 2369W W 2376 6.112 0.107 5.682 -0.0168 -0.1390 0.2781 + 2370W W 2377 2.968 5.856 3.643 0.0738 -0.1162 -0.2054 + 2371W W 2378 3.217 5.431 5.686 0.0535 0.1842 -0.0065 + 2372W W 2379 3.684 4.144 4.880 -0.0048 0.0105 0.0822 + 2373W W 2380 5.484 2.361 1.716 -0.2043 0.2854 -0.0297 + 2374W W 2381 1.715 0.664 4.570 0.1460 -0.0179 -0.0860 + 2375W W 2382 3.544 4.471 5.215 0.3676 -0.0541 -0.3083 + 2376W W 2383 0.924 2.653 0.656 -0.0896 0.0904 0.0365 + 2377W W 2384 5.466 1.119 1.275 0.2740 0.2208 0.0162 + 2378W W 2385 0.875 4.812 3.596 -0.3720 0.5052 -0.3093 + 2379W W 2386 1.484 6.473 5.621 -0.4995 -0.2411 0.2707 + 2380W W 2387 2.440 3.302 3.360 0.0250 -0.0228 0.1131 + 2381W W 2388 0.954 0.453 6.630 0.0280 -0.1347 0.2779 + 2382W W 2389 2.603 1.652 6.561 0.0271 -0.1986 -0.0164 + 2383W W 2390 6.086 1.624 0.471 -0.0142 0.1717 0.1426 + 2384W W 2391 1.712 1.865 1.300 -0.0453 -0.0648 -0.2431 + 2385W W 2392 3.224 4.789 4.291 -0.0031 -0.2151 -0.1779 + 2386W W 2393 3.781 3.830 2.090 -0.0376 0.2790 -0.0855 + 2387W W 2394 4.968 4.636 5.563 0.0162 0.0216 -0.3135 + 2388W W 2395 2.062 0.241 4.403 0.1133 0.1602 -0.0117 + 2389W W 2396 5.398 5.649 0.018 -0.1486 0.0562 0.0919 + 2390W W 2397 0.456 1.468 4.997 -0.1489 -0.3124 0.1687 + 2391W W 2398 4.786 1.585 2.756 0.1326 0.0849 0.0052 + 2392W W 2399 0.297 5.997 4.710 0.1354 0.1649 0.0062 + 2393W W 2400 1.756 0.347 3.066 -0.3672 0.0701 0.5453 + 2394W W 2401 1.831 3.399 4.930 -0.0078 -0.0084 -0.0389 + 2395W W 2402 2.095 6.816 2.832 0.0732 -0.3402 -0.0609 + 2396W W 2403 0.942 1.375 4.751 0.1516 0.3840 0.2016 + 2397W W 2404 3.400 3.162 2.752 0.1216 0.2611 0.3061 + 2398W W 2405 1.891 5.187 4.978 -0.1805 -0.2497 -0.0236 + 2399W W 2406 1.339 5.446 0.485 0.0429 0.3500 0.0831 + 2400W W 2407 0.079 0.037 5.060 -0.0477 0.0040 -0.1694 + 2401W W 2408 1.208 1.215 0.173 0.0120 0.0231 -0.0028 + 2402W W 2409 3.982 1.094 1.725 -0.1355 -0.0125 -0.2143 + 2403W W 2410 0.068 1.154 5.362 -0.2148 -0.1756 -0.1563 + 2404W W 2411 1.305 5.831 2.367 -0.3532 0.0840 0.1364 + 2405W W 2412 3.412 5.034 4.790 0.1407 -0.3050 -0.0241 + 2406W W 2413 3.907 5.886 4.637 -0.1396 -0.0392 0.0966 + 2407W W 2414 2.405 6.229 2.327 -0.2351 0.0079 -0.0759 + 2408W W 2415 2.205 2.079 1.419 -0.0079 0.1872 -0.2488 + 2409W W 2416 1.669 1.266 2.024 0.3691 -0.0926 0.2140 + 2410W W 2417 2.598 2.397 3.181 0.0828 0.0119 0.0210 + 2411W W 2418 4.726 1.332 0.854 0.0353 0.0827 0.0357 + 2412W W 2419 1.049 3.649 4.564 -0.0034 0.0016 -0.1436 + 2413W W 2420 1.854 6.590 6.095 0.1806 0.1950 -0.2427 + 2414W W 2421 0.194 1.397 0.563 -0.1891 0.0126 -0.2078 + 2415W W 2422 5.023 6.390 5.842 0.0162 -0.2771 0.1418 + 2416W W 2423 2.574 6.633 2.508 -0.2251 0.0517 -0.0680 + 2417W W 2424 1.819 5.003 5.900 0.0886 -0.0530 -0.3160 + 2418W W 2425 1.983 3.998 4.445 0.0942 0.3384 0.2785 + 2419W W 2426 5.487 4.353 2.108 -0.4293 0.1962 -0.3505 + 2420W W 2427 4.239 4.466 5.911 -0.0985 -0.3113 0.0372 + 2421W W 2428 2.151 4.879 3.791 0.0878 0.1591 -0.1898 + 2422W W 2429 1.198 1.250 5.597 -0.1349 -0.3759 0.1862 + 2423W W 2430 3.299 3.683 0.290 -0.0795 -0.0686 0.0639 + 2424W W 2431 0.541 4.343 4.438 -0.0935 -0.1407 -0.0383 + 2425W W 2432 5.256 2.729 1.957 0.1615 -0.0688 -0.1998 + 2426W W 2433 6.361 3.973 4.440 0.3241 0.0938 0.2057 + 2427W W 2434 4.850 6.084 6.214 -0.5285 -0.0665 -0.0239 + 2428W W 2435 1.112 5.517 2.733 0.1554 0.2389 0.2002 + 2429W W 2436 5.725 2.148 3.826 0.0655 -0.1976 -0.1390 + 2430W W 2437 4.599 3.610 6.059 -0.1572 0.0543 0.0279 + 2431W W 2438 0.584 1.152 0.844 -0.0632 -0.0847 -0.2118 + 2432W W 2439 2.997 1.030 0.128 -0.1752 0.1677 0.1833 + 2433W W 2440 4.725 0.966 4.477 -0.0854 -0.1121 -0.4141 + 2434W W 2441 4.906 3.683 2.589 0.0461 0.1815 -0.1198 + 2435W W 2442 2.911 6.847 2.202 0.3889 -0.1794 -0.1833 + 2436W W 2443 4.893 6.538 3.964 -0.1656 -0.0592 0.0675 + 2437W W 2444 1.500 6.246 6.455 0.0299 0.1580 -0.0578 + 2438W W 2445 1.768 3.504 3.122 0.1427 -0.2070 -0.2641 + 2439W W 2446 0.656 6.396 5.338 -0.1885 0.1353 0.1061 + 2440W W 2447 3.956 6.374 4.576 -0.1770 0.0759 0.1304 + 2441W W 2448 6.322 6.733 6.098 0.1276 0.0267 -0.0171 + 2442W W 2449 1.457 5.195 4.785 -0.0532 -0.0806 0.1801 + 2443W W 2450 5.318 3.809 4.602 -0.0272 -0.0470 -0.0650 + 2444W W 2451 4.006 3.563 3.483 0.0335 0.1880 0.0887 + 2445W W 2452 0.842 2.801 2.381 -0.1238 0.0516 0.0705 + 2446W W 2453 6.265 1.659 2.530 -0.1540 -0.3266 0.2293 + 2447W W 2454 1.952 6.466 2.494 -0.1159 -0.0646 -0.0538 + 2448W W 2455 5.358 2.259 5.740 -0.0826 -0.0443 0.1218 + 2449W W 2456 5.413 3.000 0.056 -0.2723 0.2978 0.1214 + 2450W W 2457 4.581 3.906 6.492 0.0302 -0.0734 0.1572 + 2451W W 2458 3.671 3.115 4.169 -0.3758 0.0886 -0.0218 + 2452W W 2459 1.967 2.351 6.737 -0.1849 -0.2739 -0.2024 + 2453W W 2460 3.320 1.618 1.311 -0.1122 0.0890 0.1233 + 2454W W 2461 1.851 1.437 0.903 0.3066 -0.0853 -0.1025 + 2455W W 2462 2.823 3.784 0.027 0.1493 -0.3307 -0.0316 + 2456W W 2463 2.813 2.265 4.840 -0.2967 -0.0747 0.0645 + 2457W W 2464 5.955 3.559 3.939 -0.2612 -0.1034 -0.0424 + 2458W W 2465 4.153 3.176 4.477 -0.0007 0.0489 0.2117 + 2459W W 2466 2.416 2.375 5.067 0.0572 -0.0734 -0.4095 + 2460W W 2467 2.343 2.151 1.891 -0.3374 0.1402 0.0593 + 2461W W 2468 6.475 6.674 4.437 -0.0900 0.1550 0.1203 + 2462W W 2469 3.845 5.810 5.126 -0.2731 -0.0623 0.3900 + 2463W W 2470 4.563 5.491 1.001 0.2974 0.0630 0.2978 + 2464W W 2471 6.018 1.513 2.050 -0.0521 0.2572 0.1988 + 2465W W 2472 3.973 3.036 6.046 -0.1609 0.0796 0.0611 + 2466W W 2473 3.454 2.870 3.212 0.0207 -0.0499 -0.1090 + 2467W W 2474 0.125 3.098 6.412 0.1034 0.1457 -0.0228 + 2468W W 2475 6.352 5.021 5.425 0.0995 0.0902 0.1375 + 2469W W 2476 0.677 4.330 1.062 0.3630 -0.0670 -0.0181 + 2470W W 2477 2.627 4.006 2.738 0.2811 -0.0885 -0.0683 + 2471W W 2478 0.787 3.794 6.027 -0.0280 -0.1446 0.1370 + 2472W W 2479 4.498 1.762 1.090 -0.2452 0.0584 0.1575 + 2473W W 2480 0.290 2.152 1.747 0.0670 -0.1488 -0.1167 + 2474W W 2481 6.015 6.148 6.129 -0.0252 0.1570 0.1635 + 2475W W 2482 2.054 2.662 5.824 0.0805 -0.3574 -0.0398 + 2476W W 2483 3.958 5.517 2.642 0.1120 0.0537 0.1803 + 2477W W 2484 0.616 6.706 3.587 -0.0100 0.4541 0.3946 + 2478W W 2485 3.453 2.051 4.421 -0.1965 0.2205 0.6202 + 2479W W 2486 3.538 0.388 3.188 0.6762 0.0246 -0.2820 + 2480W W 2487 1.082 0.874 2.700 -0.0864 0.3632 -0.2889 + 2481W W 2488 0.357 2.305 4.738 0.2601 0.1797 -0.1119 + 2482W W 2489 2.420 0.980 6.312 -0.2224 -0.5427 0.0444 + 2483W W 2490 5.174 4.235 3.169 0.4004 0.1830 0.0590 + 2484W W 2491 2.102 5.746 5.625 -0.0396 -0.2359 -0.1963 + 2485W W 2492 6.523 1.776 2.930 -0.3163 -0.1888 -0.1381 + 2486W W 2493 5.207 5.606 0.879 0.0856 0.1608 0.4051 + 2487W W 2494 4.816 6.756 2.718 0.1099 0.1941 -0.1470 + 2488W W 2495 3.431 2.857 2.286 -0.0555 -0.0121 -0.3059 + 2489W W 2496 1.431 4.965 0.350 0.0137 0.3795 -0.0567 + 2490W W 2497 0.831 0.841 0.098 0.0368 -0.2798 0.2215 + 2491W W 2498 6.413 3.178 6.706 0.0720 -0.2747 0.0063 + 2492W W 2499 5.677 6.160 3.976 0.0168 0.3179 -0.0842 + 2493W W 2500 1.463 1.849 6.701 0.0944 -0.1765 0.0370 + 2494W W 2501 2.297 0.418 1.258 0.3147 -0.2553 0.2347 + 2495W W 2502 4.921 3.252 0.859 -0.0166 -0.0579 -0.0547 + 2496W W 2503 2.875 3.037 2.585 -0.1887 0.0381 -0.3140 + 2497W W 2504 4.628 6.852 1.118 -0.0665 -0.2531 0.1420 + 2498W W 2505 2.687 5.541 3.374 -0.1119 0.3483 0.2637 + 2499W W 2506 0.624 6.682 0.205 0.0739 0.0933 -0.0441 + 2500W W 2507 4.102 6.763 5.863 0.2027 -0.0962 -0.1748 + 2501W W 2508 4.553 0.911 6.744 -0.1150 0.0621 -0.0215 + 2502W W 2509 5.500 4.480 2.746 0.0383 -0.0433 -0.0307 + 2503W W 2510 4.159 5.673 4.265 0.1713 -0.2953 0.1395 + 2504W W 2511 3.146 4.066 2.632 0.0802 0.0063 0.1554 + 2505W W 2512 0.402 6.788 6.196 -0.0053 -0.0911 -0.0500 + 2506W W 2513 6.206 6.510 0.700 -0.3345 -0.2254 -0.1897 + 2507W W 2514 3.447 2.809 3.778 -0.1322 -0.1238 0.2206 + 2508W W 2515 0.954 5.345 0.176 0.1344 -0.2392 -0.0952 + 2509W W 2516 4.253 0.876 4.743 -0.2017 -0.0138 0.3136 + 2510W W 2517 0.338 4.225 0.579 0.1947 -0.2607 -0.2718 + 2511W W 2518 6.075 4.597 5.329 -0.0554 0.2596 0.0436 + 2512W W 2519 2.422 2.828 6.152 0.1990 0.2851 -0.1551 + 2513W W 2520 2.433 5.798 1.560 -0.0701 -0.0978 0.0396 + 2514W W 2521 3.643 3.671 1.105 -0.0573 0.1650 -0.0333 + 2515W W 2522 3.001 5.803 6.008 -0.1513 0.0498 0.0362 + 2516W W 2523 2.577 6.288 4.858 -0.0687 0.0392 -0.2845 + 2517W W 2524 4.161 3.972 1.864 -0.1357 -0.0407 -0.0190 + 2518W W 2525 4.077 0.149 0.345 0.0840 -0.2931 0.0844 + 2519W W 2526 2.149 1.251 2.242 0.0678 0.3100 -0.3364 + 2520W W 2527 3.749 0.777 2.444 0.0834 -0.0718 -0.0723 + 2521W W 2528 6.206 2.563 2.432 0.2837 0.2480 -0.1507 + 2522W W 2529 3.098 4.587 1.300 0.2338 0.0637 -0.0731 + 2523W W 2530 6.828 3.887 6.032 0.3476 -0.3603 -0.3397 + 2524W W 2531 0.094 6.638 2.756 0.0080 -0.0290 -0.0642 + 2525W W 2532 6.757 1.951 1.346 0.2612 -0.0717 -0.0865 + 2526W W 2533 3.189 2.427 6.156 -0.0315 0.3173 -0.0503 + 2527W W 2534 0.111 6.765 1.072 -0.0459 0.0144 0.1478 + 2528W W 2535 1.603 6.416 0.815 -0.0705 0.2559 0.3015 + 2529W W 2536 1.168 4.044 3.956 0.0748 -0.2159 0.0421 + 2530W W 2537 0.012 2.733 0.736 -0.1441 -0.5794 0.0746 + 2531W W 2538 6.634 1.299 6.167 -0.1157 0.0152 -0.2662 + 2532W W 2539 5.358 3.384 5.700 0.1535 -0.0928 -0.1171 + 2533W W 2540 2.322 2.940 2.530 -0.0289 0.1671 0.1399 + 2534W W 2541 1.418 1.971 4.785 -0.0556 -0.2031 -0.1073 + 2535W W 2542 0.419 5.123 2.119 -0.0273 -0.3166 -0.0446 + 2536W W 2543 3.278 5.777 1.375 -0.0889 0.1372 -0.1485 + 2537W W 2544 4.972 5.418 0.021 0.2720 0.0608 0.4090 + 2538W W 2545 5.943 0.039 0.730 -0.1179 -0.0499 -0.2624 + 2539W W 2546 5.418 3.408 0.636 -0.0239 0.0486 0.0170 + 2540W W 2547 5.298 4.212 5.364 -0.0208 0.0808 0.0057 + 2541W W 2548 3.622 1.688 5.216 -0.1590 -0.2820 -0.3444 + 2542W W 2549 5.429 1.969 5.099 -0.0982 0.0273 0.0164 + 2543W W 2550 0.758 2.014 3.449 0.0281 -0.3240 0.2006 + 2544W W 2551 1.068 3.131 2.843 -0.1533 0.0842 0.4765 + 2545W W 2552 4.670 6.187 3.693 0.3365 -0.0670 -0.0778 + 2546W W 2553 0.725 5.136 2.917 -0.4465 -0.2249 -0.2528 + 2547W W 2554 2.803 6.670 1.758 -0.2320 -0.2347 -0.0751 + 2548W W 2555 3.406 3.891 3.990 0.0184 0.0387 0.0344 + 2549W W 2556 1.437 1.210 1.113 0.4788 -0.1721 -0.1012 + 2550W W 2557 0.587 0.964 1.454 -0.0097 0.1667 -0.0858 + 2551W W 2558 5.305 1.297 0.731 0.2495 0.0417 0.0704 + 2552W W 2559 5.742 3.682 0.977 0.0166 0.0708 -0.2734 + 2553W W 2560 6.312 1.653 1.680 0.0538 -0.1719 0.1113 + 2554W W 2561 1.090 1.997 4.463 -0.0245 0.1515 0.3797 + 2555W W 2562 3.612 1.712 3.496 -0.2800 0.2849 -0.0367 + 2556W W 2563 2.891 1.728 5.744 0.2244 -0.0645 0.0859 + 2557W W 2564 0.380 5.836 6.097 0.4192 0.0701 0.1473 + 2558W W 2565 0.549 3.309 3.941 0.2186 0.1911 -0.1212 + 2559W W 2566 3.058 2.303 0.655 -0.2265 0.1895 -0.2562 + 2560W W 2567 6.661 2.556 1.139 -0.2252 0.1961 -0.2190 + 2561W W 2568 0.447 2.088 5.597 -0.0579 -0.0468 0.0213 + 2562W W 2569 1.002 6.593 5.690 -0.0373 0.1654 0.2596 + 2563W W 2570 0.341 1.255 6.312 -0.2185 0.2014 -0.1757 + 2564W W 2571 5.157 4.329 0.215 0.0097 0.1347 0.1287 + 2565W W 2572 6.077 3.672 1.353 0.0535 0.0734 0.0499 + 2566W W 2573 5.384 3.423 1.837 -0.0473 0.2399 0.1563 + 2567W W 2574 0.501 6.744 5.690 0.1120 0.0058 0.0659 + 2568W W 2575 2.750 2.106 4.253 -0.0876 -0.1204 0.1977 + 2569W W 2576 1.592 5.943 5.595 -0.0455 0.0795 -0.1164 + 2570W W 2577 3.196 2.041 1.689 0.0110 -0.0828 -0.3061 + 2571W W 2578 5.482 0.791 5.580 0.1319 -0.0583 0.1079 + 2572W W 2579 0.878 0.300 3.423 0.0598 0.2071 0.2000 + 2573W W 2580 1.638 2.417 4.457 -0.0251 -0.1354 -0.0341 + 2574W W 2581 0.610 4.635 0.666 -0.1179 0.2311 -0.0946 + 2575W W 2582 6.208 2.322 6.130 0.1352 -0.1190 0.3178 + 2576W W 2583 6.047 4.807 0.494 -0.5204 -0.1129 0.2007 + 2577W W 2584 2.657 0.519 6.305 -0.0924 0.3246 -0.0247 + 2578W W 2585 0.049 2.170 0.869 0.1496 0.0237 0.0567 + 2579W W 2586 1.589 2.652 1.992 0.2990 0.2084 -0.0216 + 2580W W 2587 4.729 4.435 1.512 -0.1152 0.4504 -0.1264 + 2581W W 2588 0.476 4.810 4.755 0.2289 -0.1232 0.2967 + 2582W W 2589 4.002 2.228 4.598 -0.0130 -0.0507 -0.0101 + 2583W W 2590 1.726 3.155 6.677 -0.0106 -0.1531 -0.1093 + 2584W W 2591 4.011 5.067 3.079 0.0598 0.0498 0.2976 + 2585W W 2592 6.789 6.593 1.531 0.2460 -0.0127 -0.0738 + 2586W W 2593 4.414 3.095 0.980 -0.1313 -0.0798 0.3176 + 2587W W 2594 3.453 2.864 4.986 -0.0306 0.0290 -0.3064 + 2588W W 2595 6.238 0.890 3.619 0.0542 0.2020 -0.1827 + 2589W W 2596 4.131 5.837 5.626 0.3735 -0.1173 0.1712 + 2590W W 2597 3.100 1.357 4.105 0.0954 -0.0736 -0.1296 + 2591W W 2598 3.603 1.220 3.639 -0.1288 -0.1789 -0.0329 + 2592W W 2599 2.046 4.245 1.992 0.0179 -0.2525 0.2795 + 2593W W 2600 4.814 1.731 3.654 -0.0302 -0.0511 0.1822 + 2594W W 2601 6.405 0.843 4.523 0.0412 0.1840 -0.1809 + 2595W W 2602 2.827 0.648 1.381 0.1446 -0.4442 0.1017 + 2596W W 2603 2.522 4.622 4.741 -0.0307 0.1200 -0.0735 + 2597W W 2604 0.120 3.358 2.589 0.2180 0.3112 0.0193 + 2598W W 2605 1.159 3.260 5.662 0.0825 0.0789 -0.0074 + 2599W W 2606 1.769 1.382 3.700 0.3504 -0.0523 0.2786 + 2600W W 2607 0.901 5.470 5.215 0.5172 0.0088 -0.0548 + 2601W W 2608 5.072 3.065 3.206 -0.0968 -0.0328 0.1983 + 2602W W 2609 0.613 6.363 4.409 0.2237 0.1576 -0.0538 + 2603W W 2610 4.793 0.604 4.794 -0.2723 0.0579 0.1317 + 2604W W 2611 5.719 4.883 4.059 0.1306 -0.2419 0.0497 + 2605W W 2612 3.196 2.389 5.090 -0.6968 -0.0425 -0.1311 + 2606W W 2613 3.401 6.807 2.348 0.1790 0.0805 0.3097 + 2607W W 2614 3.679 5.145 6.509 0.1961 -0.0886 0.0199 + 2608W W 2615 2.464 1.703 4.483 0.0781 -0.0912 0.1501 + 2609W W 2616 0.170 3.752 0.442 -0.0889 -0.1607 -0.0825 + 2610W W 2617 1.006 3.420 0.145 -0.1386 0.0073 -0.1738 + 2611W W 2618 6.132 2.457 4.769 -0.0629 -0.1902 0.0807 + 2612W W 2619 4.852 3.572 3.061 -0.0243 0.1288 0.1485 + 2613W W 2620 4.239 2.565 4.354 0.0862 -0.1133 -0.0360 + 2614W W 2621 6.461 1.494 6.718 -0.0167 0.3039 -0.0803 + 2615W W 2622 4.483 2.239 6.747 0.0455 0.0479 -0.1841 + 2616W W 2623 1.412 2.607 6.721 -0.3323 -0.1377 -0.2464 + 2617W W 2624 2.573 3.096 2.021 0.0314 0.1230 0.0103 + 2618W W 2625 6.528 2.996 0.289 -0.1759 0.3598 0.3238 + 2619W W 2626 2.600 3.181 4.702 -0.0466 0.0937 -0.2787 + 2620W W 2627 6.623 2.119 4.349 -0.2541 -0.1665 -0.3180 + 2621W W 2628 3.335 4.990 5.395 0.0679 0.0105 -0.1025 + 2622W W 2629 0.907 0.347 4.729 -0.2323 -0.3074 0.1506 + 2623W W 2630 0.283 6.640 1.923 -0.2199 -0.1431 0.3175 + 2624W W 2631 1.334 0.162 2.086 -0.2188 -0.0513 0.0688 + 2625W W 2632 2.958 3.941 4.377 -0.1279 -0.3780 0.0402 + 2626W W 2633 2.910 0.832 4.807 0.1043 0.2356 0.2443 + 2627W W 2634 1.336 0.874 6.417 0.1470 -0.0681 -0.0046 + 2628W W 2635 0.454 1.099 2.328 -0.2015 0.2534 -0.3788 + 2629W W 2636 4.893 5.521 1.447 0.2545 -0.0015 0.2451 + 2630W W 2637 6.539 3.727 4.007 0.2003 0.0800 0.0205 + 2631W W 2638 4.878 1.098 2.998 0.2683 -0.0386 0.3002 + 2632W W 2639 0.839 1.450 2.135 -0.1910 -0.2247 0.1075 + 2633W W 2640 2.034 5.491 6.106 0.0157 0.1840 0.1370 + 2634W W 2641 3.799 2.502 5.309 0.1170 -0.1076 -0.1029 + 2635W W 2642 6.701 2.727 6.744 -0.2245 -0.2030 0.0907 + 2636W W 2643 3.062 3.262 6.012 0.2159 0.1198 0.0213 + 2637W W 2644 4.449 0.872 0.612 -0.3139 -0.0040 0.0252 + 2638W W 2645 6.507 4.349 1.150 0.1749 0.2130 0.1274 + 2639W W 2646 5.499 3.797 1.418 -0.0162 -0.0109 -0.0224 + 2640W W 2647 4.858 2.499 0.540 0.2767 -0.1432 -0.0946 + 2641W W 2648 6.769 1.094 0.296 0.2080 -0.1137 -0.4886 + 2642W W 2649 1.220 6.061 0.824 -0.1054 -0.0941 0.0896 + 2643W W 2650 6.024 1.102 4.955 -0.1142 -0.2002 0.3691 + 2644W W 2651 3.504 3.015 1.081 -0.2982 -0.0638 0.3201 + 2645W W 2652 5.197 2.554 0.180 0.2887 -0.1605 0.0205 + 2646W W 2653 5.426 1.289 6.207 0.1059 0.0698 -0.1368 + 2647W W 2654 6.254 3.614 5.310 0.0555 0.0077 0.0050 + 2648W W 2655 0.382 0.531 3.249 -0.0202 -0.2379 -0.2573 + 2649W W 2656 1.950 0.879 4.993 0.1387 -0.0116 0.1326 + 2650W W 2657 2.534 2.301 5.928 -0.0099 0.1915 0.1975 + 2651W W 2658 6.383 3.958 0.352 -0.0565 -0.0171 0.2276 + 2652W W 2659 2.481 2.990 4.293 0.1070 0.0998 -0.1815 + 2653W W 2660 6.355 2.554 0.617 -0.0359 0.0787 -0.2010 + 2654W W 2661 0.374 2.519 2.565 -0.3189 0.1057 0.0642 + 2655W W 2662 3.711 0.683 6.363 0.1031 0.1496 0.2220 + 2656W W 2663 0.756 6.416 6.337 -0.1224 -0.2168 -0.0643 + 2657W W 2664 5.452 1.116 2.274 0.3198 -0.2537 0.0607 + 2658W W 2665 2.248 4.217 4.831 -0.1237 -0.0180 -0.1324 + 2659W W 2666 2.850 3.688 0.491 -0.0173 -0.2209 -0.4030 + 2660W W 2667 5.821 2.057 2.372 -0.2564 0.4895 0.3208 + 2661W W 2668 4.672 3.105 6.185 0.3163 -0.1222 -0.1703 + 2662W W 2669 1.608 3.420 6.227 0.0847 -0.0779 -0.0995 + 2663W W 2670 2.514 1.599 2.064 -0.0626 0.3450 -0.0740 + 2664W W 2671 4.421 6.773 0.703 -0.0335 0.2171 0.0429 + 2665W W 2672 5.288 3.415 6.581 0.0741 0.0359 0.1059 + 2666W W 2673 1.355 5.768 6.076 -0.2061 -0.0836 0.1534 + 2667W W 2674 4.563 0.527 6.180 -0.2864 -0.1544 0.0545 + 2668W W 2675 4.655 2.539 5.132 -0.2780 -0.2033 0.1557 + 2669W W 2676 5.179 3.422 1.284 0.0144 0.1621 -0.0302 + 2670W W 2677 3.463 6.458 2.920 0.3722 0.2591 0.5413 + 2671W W 2678 5.578 1.351 5.630 0.3871 0.2899 0.1204 + 2672W W 2679 3.444 5.422 6.110 0.0932 0.0419 0.1162 + 2673W W 2680 5.958 4.855 1.943 0.0459 0.2089 0.3111 + 2674W W 2681 6.771 4.127 4.212 -0.0748 -0.2488 -0.1921 + 2675W W 2682 3.794 0.321 2.412 0.1214 0.0783 -0.1844 + 2676W W 2683 4.751 3.641 1.142 -0.2706 -0.1782 0.0603 + 2677W W 2684 4.818 5.838 6.659 0.2340 0.0030 -0.0413 + 2678W W 2685 0.459 0.065 3.042 -0.0222 -0.0792 0.2020 + 2679W W 2686 5.032 3.490 3.561 0.1770 0.2211 -0.1108 + 2680W W 2687 6.181 3.414 4.379 0.0394 0.0055 -0.0222 + 2681W W 2688 5.685 4.304 0.029 -0.0146 -0.1528 -0.1842 + 2682W W 2689 5.308 6.315 1.428 -0.1009 -0.0933 -0.1036 + 2683W W 2690 3.546 2.578 2.772 0.0696 -0.1181 -0.0339 + 2684W W 2691 0.849 4.799 1.070 0.0255 -0.4389 0.4262 + 2685W W 2692 2.806 2.860 6.826 -0.1467 0.2372 -0.2163 + 2686W W 2693 3.161 2.313 4.015 -0.5682 0.2570 0.0061 + 2687W W 2694 1.955 1.097 4.491 -0.2524 -0.2735 0.1762 + 2688W W 2695 0.485 0.033 1.520 0.2282 0.0970 -0.0314 + 2689W W 2696 0.531 0.211 3.953 0.1373 -0.0318 0.1935 + 2690W W 2697 2.818 3.653 1.065 -0.1807 0.2447 -0.2448 + 2691W W 2698 5.707 3.343 1.433 -0.1670 -0.0935 0.0519 + 2692W W 2699 6.606 0.655 4.026 -0.0801 0.1854 0.0575 + 2693W W 2700 6.573 1.203 4.149 0.1100 0.0042 -0.0778 + 2694W W 2701 6.420 0.823 6.145 -0.1045 -0.0272 -0.0958 + 2695W W 2702 1.048 5.973 1.363 -0.0304 -0.2457 0.0535 + 2696W W 2703 1.528 4.309 1.440 0.3895 -0.3613 -0.1011 + 2697W W 2704 2.350 4.015 1.670 -0.1132 0.2028 0.1334 + 2698W W 2705 4.812 1.911 4.112 -0.2072 -0.2805 0.0912 + 2699W W 2706 0.972 0.124 1.147 -0.2538 0.0397 0.0581 + 2700W W 2707 1.525 3.455 0.600 -0.1575 -0.2820 0.1895 + 2701W W 2708 1.975 6.201 6.625 0.0036 0.1664 -0.1642 + 2702W W 2709 4.301 3.342 1.379 -0.1293 -0.1352 -0.2467 + 2703W W 2710 3.671 2.397 6.009 0.0508 0.0352 0.0895 + 2704W W 2711 5.800 2.764 5.035 -0.1177 -0.1528 0.0000 + 2705W W 2712 6.639 3.898 1.301 0.0357 0.3257 -0.2098 + 6.85823 6.85823 6.85823 From 0f32aa03a7bd9c5b675c670c55dc19e2cefe8b4e Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 17:25:21 +0100 Subject: [PATCH 10/49] Correct solvation identifier test --- mdpow/forcefields.py | 12 ++++++++++-- mdpow/tests/test_forcefields.py | 6 ++++-- 2 files changed, 14 insertions(+), 4 deletions(-) diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 61152f9d..44a9221a 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -408,8 +408,15 @@ def get_solvent_identifier( forcefield = _get_forcefield(forcefield) if solvent_type == "water": - identifier = model if not model in (None, "water") else DEFAULT_WATER_MODEL - return identifier if identifier in forcefield.water_models else None + identifier = DEFAULT_WATER_MODEL if model in [None, "water"] else model + + if identifier in forcefield.water_models: + return identifier + else: + raise ValueError( + f"{identifier} is not a valid water model for {forcefield.name}." + ) + if model not in forcefield.solvent_models: if solvent_type in forcefield.solvent_models: model = solvent_type @@ -417,6 +424,7 @@ def get_solvent_identifier( raise ValueError( f"Solvent type {solvent_type} not available in {forcefield.name} solvent models." ) + return model diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py index 25d06488..9efd509f 100644 --- a/mdpow/tests/test_forcefields.py +++ b/mdpow/tests/test_forcefields.py @@ -174,5 +174,7 @@ def test_get_solvent_identifier_solvents(self, solvent, model): @staticmethod def test_get_solvent_identifier_None(): - assert mdpow.forcefields.get_solvent_identifier("water", model="foobar") is None - assert mdpow.forcefields.get_solvent_identifier("benzene") is None + with pytest.raises(ValueError): + mdpow.forcefields.get_solvent_identifier("water", model="foobar") + with pytest.raises(ValueError): + mdpow.forcefields.get_solvent_identifier("benzene") From a2f5cbf4b08b885e6bf9dd535b74f727153cc70f Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 17:25:30 +0100 Subject: [PATCH 11/49] Add pytest settings for VSCode --- .vscode/settings.json | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/.vscode/settings.json b/.vscode/settings.json index ea9d4d09..5124b543 100644 --- a/.vscode/settings.json +++ b/.vscode/settings.json @@ -1,5 +1,10 @@ { "[python]": { "editor.formatOnSave": true - } + }, + "python.testing.pytestArgs": [ + "mdpow" + ], + "python.testing.unittestEnabled": false, + "python.testing.pytestEnabled": true } \ No newline at end of file From e26d8e5fdabd412aedb719c3ed51610db9ce149b Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 18:04:43 +0100 Subject: [PATCH 12/49] Add typehinting --- mdpow/tests/test_solvation.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/mdpow/tests/test_solvation.py b/mdpow/tests/test_solvation.py index d2d75404..56b99b73 100644 --- a/mdpow/tests/test_solvation.py +++ b/mdpow/tests/test_solvation.py @@ -1,5 +1,7 @@ import os import shutil +from pathlib import Path +from typing import Dict, Type from gromacs.utilities import in_dir import gromacs @@ -10,7 +12,7 @@ from . import RESOURCES -sims = { +sims: Dict[str, Type[equil.Simulation]] = { "water": equil.WaterSimulation, "octanol": equil.OctanolSimulation, "cyclohexane": equil.CyclohexaneSimulation, @@ -35,7 +37,7 @@ def setup(tmpdir): return newdir.dirname -def solvation(setup, solvent, ff="OPLS-AA"): +def solvation(setup: Path, solvent: str, ff="OPLS-AA"): itp = test_file[ff] with in_dir(setup, create=False): try: From 5140b74b0c4492a1299935fd062ecd07aa957303 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 18:05:25 +0100 Subject: [PATCH 13/49] Fix top file suffix after changing from template --- mdpow/equil.py | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/mdpow/equil.py b/mdpow/equil.py index 6a18de9c..92d4de5b 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -33,6 +33,7 @@ import os, errno import shutil +from pathlib import Path from string import Template from typing import Optional @@ -371,7 +372,18 @@ def topology(self, itp="drug.itp", prm=None, **kwargs): template = forcefields.get_top_template(self.solvent_type) top_template = config.get_template(kwargs.pop("top_template", template)) - topol = kwargs.pop("topol", os.path.basename(top_template)) + + default_top_path = Path(top_template) + if ".top" in default_top_path.suffixes: + # Include all suffixes up to that one + default_top_name = default_top_path.name + default_top_name = ( + default_top_name[: default_top_name.index(".top")] + ".top" + ) + else: + default_top_name = default_top_path.with_suffix(".top").name + + topol = kwargs.pop("topol", default_top_name) self.top_template = top_template itp = os.path.realpath(itp) _itp = os.path.basename(itp) From 2f578f5cf9bd791c5ac7708bd6826f030b63d971 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 18:12:44 +0100 Subject: [PATCH 14/49] Remove `system_packages` key --- .readthedocs.yaml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 479fbf75..decf5fb8 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -17,5 +17,4 @@ formats: python: version: 3.8 install: - - requirements: doc/requirements.txt - system_packages: true \ No newline at end of file + - requirements: doc/requirements.txt \ No newline at end of file From dca3dd266bbd4d655f56fdd036d3c2596623263a Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 20:12:59 +0100 Subject: [PATCH 15/49] Add Octanol box --- .gitignore | 1 + doc/examples/martini/octanol.gro | 2253 ++++++++++++++++++++++++++++++ 2 files changed, 2254 insertions(+) create mode 100644 doc/examples/martini/octanol.gro diff --git a/.gitignore b/.gitignore index 53a68245..bb822933 100644 --- a/.gitignore +++ b/.gitignore @@ -21,3 +21,4 @@ doc/examples/martini/* !doc/examples/martini/*.mdp !doc/examples/martini/*.ipynb !doc/examples/martini/water.gro +!doc/examples/martini/octanol.gro diff --git a/doc/examples/martini/octanol.gro b/doc/examples/martini/octanol.gro new file mode 100644 index 00000000..bb3ce99e --- /dev/null +++ b/doc/examples/martini/octanol.gro @@ -0,0 +1,2253 @@ +Pure octanol + 2250 + 1OCO C1 1 1.824 0.076 0.199 0.0618 0.2052 0.0121 + 1OCO C2 2 2.064 0.141 0.520 -0.0505 -0.2708 -0.0128 + 1OCO PC 3 2.257 0.059 0.805 -0.0562 -0.2722 0.1350 + 2OCO C1 4 5.251 4.499 3.331 -0.0973 -0.0187 0.0399 + 2OCO C2 5 5.023 4.805 3.217 0.1660 -0.1214 0.1725 + 2OCO PC 6 4.689 4.829 3.104 0.1782 -0.1422 -0.0748 + 3OCO C1 7 0.160 5.908 2.025 -0.1836 0.1014 0.3046 + 3OCO C2 8 -0.118 6.190 2.041 -0.5981 0.0533 -0.0065 + 3OCO PC 9 -0.430 6.307 2.030 -0.0349 -0.0549 -0.1394 + 4OCO C1 10 3.920 4.493 0.188 0.5033 0.3729 0.1313 + 4OCO C2 11 3.773 4.141 0.295 -0.0245 -0.2722 0.1527 + 4OCO PC 12 3.548 3.938 0.451 -0.2254 0.7314 0.2228 + 5OCO C1 13 0.852 5.574 3.740 0.1963 -0.0800 -0.1686 + 5OCO C2 14 0.953 5.866 3.952 0.1544 -0.3576 -0.2373 + 5OCO PC 15 1.147 6.084 4.075 0.1998 0.0061 -0.0012 + 6OCO C1 16 3.576 2.907 2.999 -0.1417 -0.1663 0.1072 + 6OCO C2 17 3.864 2.601 2.880 -0.0148 0.2670 -0.2266 + 6OCO PC 18 4.164 2.360 2.940 0.1726 0.0506 0.4044 + 7OCO C1 19 5.878 1.713 1.458 -0.0261 0.1289 -0.0861 + 7OCO C2 20 6.207 1.842 1.357 0.0056 0.0498 0.0551 + 7OCO PC 21 6.318 2.024 1.070 -0.0353 -0.2536 0.0113 + 8OCO C1 22 3.074 4.741 2.488 -0.2672 0.0493 0.1003 + 8OCO C2 23 3.462 4.675 2.306 -0.2145 0.0439 0.0535 + 8OCO PC 24 3.801 4.714 2.219 -0.1092 0.1228 -0.3694 + 9OCO C1 25 1.533 4.969 3.752 0.2045 -0.2900 0.0658 + 9OCO C2 26 1.713 4.708 3.586 -0.2754 0.0384 -0.1305 + 9OCO PC 27 1.737 4.389 3.533 0.2107 -0.3352 -0.0968 + 10OCO C1 28 0.881 4.496 4.998 0.6254 -0.0063 -0.4146 + 10OCO C2 29 0.939 4.265 5.281 0.0469 -0.5451 -0.1035 + 10OCO PC 30 0.777 4.104 5.530 0.1143 -0.1211 0.0915 + 11OCO C1 31 5.035 0.329 3.438 0.0673 0.0942 -0.1248 + 11OCO C2 32 4.718 0.221 3.629 0.0533 0.1866 -0.2008 + 11OCO PC 33 4.379 0.171 3.636 0.3094 0.1958 0.1927 + 12OCO C1 34 4.417 5.540 0.516 0.5221 -0.2380 0.6708 + 12OCO C2 35 4.801 5.469 0.446 0.1006 0.3033 -0.2558 + 12OCO PC 36 5.064 5.422 0.286 -0.2500 -0.0583 0.2587 + 13OCO C1 37 1.548 3.664 0.400 -0.2536 -0.0732 -0.0713 + 13OCO C2 38 1.783 3.615 0.119 0.2356 -0.4315 0.3733 + 13OCO PC 39 1.933 3.743 -0.145 -0.1026 0.0518 0.0813 + 14OCO C1 40 0.437 4.389 3.238 0.3443 0.0273 -0.0594 + 14OCO C2 41 0.450 4.349 2.868 0.3252 0.0411 0.1307 + 14OCO PC 42 0.369 4.069 2.739 -0.1893 0.3512 -0.1832 + 15OCO C1 43 6.007 3.744 0.722 0.3071 0.3388 0.1801 + 15OCO C2 44 6.000 3.643 1.099 0.3063 -0.2992 -0.1867 + 15OCO PC 45 6.184 3.484 1.342 -0.1483 -0.5808 0.1744 + 16OCO C1 46 5.553 3.743 3.527 0.1026 0.3660 -0.4412 + 16OCO C2 47 5.311 3.423 3.477 -0.0022 0.1498 0.2565 + 16OCO PC 48 5.155 3.230 3.691 0.1222 0.1577 -0.0337 + 17OCO C1 49 4.769 1.705 4.290 -0.1774 -0.2782 -0.1356 + 17OCO C2 50 4.385 1.628 4.377 -0.2472 -0.0578 0.2482 + 17OCO PC 51 4.244 1.319 4.456 0.1680 -0.0527 -0.1492 + 18OCO C1 52 3.814 1.944 3.540 -0.2652 0.0032 -0.0650 + 18OCO C2 53 3.857 1.650 3.826 -0.2030 0.2660 0.0139 + 18OCO PC 54 3.831 1.425 4.102 0.1250 0.1795 -0.0372 + 19OCO C1 55 3.612 5.636 1.951 -0.0386 -0.0583 0.3415 + 19OCO C2 56 3.692 5.317 1.791 0.0504 0.0210 -0.0152 + 19OCO PC 57 3.572 5.086 1.604 0.0656 -0.0626 -0.3595 + 20OCO C1 58 1.014 1.487 2.938 0.2658 0.0481 -0.1053 + 20OCO C2 59 0.816 1.742 3.161 -0.0548 0.1243 -0.0890 + 20OCO PC 60 0.554 1.889 3.236 -0.0809 -0.2164 0.2358 + 21OCO C1 61 5.351 1.037 0.887 0.3410 0.2895 -0.1531 + 21OCO C2 62 5.555 1.075 1.224 -0.1400 -0.0562 -0.1655 + 21OCO PC 63 5.631 0.921 1.542 0.2101 -0.2110 -0.0376 + 22OCO C1 64 3.034 1.896 2.666 -0.0300 0.0203 0.1694 + 22OCO C2 65 3.445 1.973 2.659 0.0621 -0.0951 0.0733 + 22OCO PC 66 3.750 1.934 2.791 0.0273 -0.0691 -0.2565 + 23OCO C1 67 2.132 3.130 4.311 -0.4793 -0.0728 0.1492 + 23OCO C2 68 1.956 2.781 4.340 -0.0666 0.0074 0.1409 + 23OCO PC 69 1.757 2.575 4.185 -0.1284 0.3361 -0.0763 + 24OCO C1 70 0.865 2.766 1.567 0.2490 -0.2146 -0.1607 + 24OCO C2 71 0.596 2.982 1.378 -0.2869 0.2046 -0.5237 + 24OCO PC 72 0.494 3.279 1.240 -0.1821 0.5731 -0.1790 + 25OCO C1 73 1.535 5.354 1.353 0.2318 0.0871 -0.0704 + 25OCO C2 74 1.805 5.130 1.559 0.1892 -0.0181 0.0175 + 25OCO PC 75 2.126 5.211 1.725 -0.0454 -0.1236 -0.0739 + 26OCO C1 76 0.340 2.716 0.406 0.0112 -0.5354 -0.1271 + 26OCO C2 77 0.156 2.983 0.636 0.0264 0.4428 0.0371 + 26OCO PC 78 0.168 3.238 0.890 -0.3696 0.1895 -0.0774 + 27OCO C1 79 5.219 4.295 0.510 0.2191 -0.3355 0.3143 + 27OCO C2 80 5.363 4.107 0.210 -0.5263 -0.1094 -0.1180 + 27OCO PC 81 5.468 4.220 -0.110 -0.0445 0.1214 -0.2421 + 28OCO C1 82 4.113 4.947 1.260 -0.1323 0.1170 -0.2071 + 28OCO C2 83 4.267 4.760 1.006 -0.0849 0.0650 0.0072 + 28OCO PC 84 4.317 4.422 0.923 -0.4683 0.1831 0.0607 + 29OCO C1 85 3.962 2.086 3.951 -0.2705 -0.2158 -0.2353 + 29OCO C2 86 3.581 2.090 3.918 -0.1208 -0.2635 -0.0774 + 29OCO PC 87 3.347 1.926 3.828 -0.0612 0.1057 0.0480 + 30OCO C1 88 1.126 1.858 0.438 -0.0267 -0.0716 -0.3696 + 30OCO C2 89 0.939 1.708 0.167 -0.0506 0.0461 0.0846 + 30OCO PC 90 0.911 1.488 -0.118 0.0121 0.1414 -0.3273 + 31OCO C1 91 2.879 5.124 2.033 -0.0535 0.1041 0.1938 + 31OCO C2 92 2.536 5.329 2.237 -0.1934 -0.0512 0.1307 + 31OCO PC 93 2.309 5.197 2.460 0.1850 -0.4522 0.0465 + 32OCO C1 94 5.138 1.121 3.102 0.3028 -0.1075 0.1604 + 32OCO C2 95 5.443 1.380 3.150 -0.2277 0.1158 0.1116 + 32OCO PC 96 5.790 1.343 3.215 0.1009 -0.1241 0.2982 + 33OCO C1 97 2.428 4.960 3.655 -0.2118 -0.1392 -0.1727 + 33OCO C2 98 2.196 4.943 3.974 0.0222 -0.1979 0.3553 + 33OCO PC 99 1.873 4.991 3.947 -0.0881 -0.1072 -0.1763 + 34OCO C1 100 4.801 2.151 2.398 0.0383 -0.3302 -0.0224 + 34OCO C2 101 4.534 2.056 2.635 0.1714 0.1324 0.2429 + 34OCO PC 102 4.172 2.026 2.668 -0.4176 0.0412 -0.0366 + 35OCO C1 103 2.583 1.253 0.983 0.3509 0.1733 -0.1758 + 35OCO C2 104 2.415 1.613 0.988 -0.3826 0.2858 -0.3548 + 35OCO PC 105 2.384 1.911 1.047 -0.1891 0.3471 -0.1216 + 36OCO C1 106 2.278 1.815 4.546 -0.0501 0.0991 -0.0801 + 36OCO C2 107 1.900 1.938 4.414 -0.3711 -0.0529 -0.0692 + 36OCO PC 108 1.637 2.133 4.439 -0.1232 -0.1352 0.0416 + 37OCO C1 109 5.452 1.461 0.190 0.2052 0.1147 0.0845 + 37OCO C2 110 5.224 1.445 -0.090 -0.0855 -0.1956 -0.2546 + 37OCO PC 111 5.144 1.557 -0.416 -0.0187 0.1018 0.0483 + 38OCO C1 112 2.098 1.773 3.877 -0.5269 -0.0235 -0.0456 + 38OCO C2 113 2.130 1.360 3.904 0.2752 0.2519 0.4818 + 38OCO PC 114 2.129 1.086 4.124 0.1116 -0.1978 0.3713 + 39OCO C1 115 4.439 5.977 2.218 0.0962 -0.0432 -0.0894 + 39OCO C2 116 4.519 5.584 2.136 -0.0271 -0.0590 0.2259 + 39OCO PC 117 4.449 5.370 1.901 -0.1982 -0.1241 0.4338 + 40OCO C1 118 4.865 3.518 3.324 0.0581 0.0961 -0.2588 + 40OCO C2 119 4.769 3.281 3.033 0.0646 0.3648 -0.2472 + 40OCO PC 120 4.789 2.987 2.821 0.1502 0.1653 -0.1280 + 41OCO C1 121 3.672 1.376 1.203 0.0990 -0.1328 -0.2604 + 41OCO C2 122 3.692 1.069 1.490 -0.1937 -0.1746 -0.3184 + 41OCO PC 123 3.751 0.894 1.823 -0.0908 -0.1351 -0.0879 + 42OCO C1 124 1.146 2.368 1.575 0.2733 0.1325 0.1368 + 42OCO C2 125 1.131 2.233 1.230 0.2319 0.1165 0.1404 + 42OCO PC 126 1.138 2.416 0.937 0.2086 -0.0953 0.2385 + 43OCO C1 127 1.807 3.617 4.509 -0.0874 -0.2377 0.0449 + 43OCO C2 128 2.147 3.827 4.450 0.2630 -0.0676 0.3894 + 43OCO PC 129 2.404 4.034 4.483 -0.2243 -0.1199 -0.0455 + 44OCO C1 130 1.261 2.124 3.440 -0.0555 0.1631 -0.0406 + 44OCO C2 131 1.549 2.164 3.248 0.0909 -0.0568 0.2503 + 44OCO PC 132 1.731 2.094 3.000 -0.4792 -0.1253 0.4517 + 45OCO C1 133 5.519 3.088 3.148 -0.3964 0.2646 0.1212 + 45OCO C2 134 5.251 3.148 2.873 -0.4438 -0.3551 0.1323 + 45OCO PC 135 5.120 3.120 2.608 -0.1978 0.0455 0.1767 + 46OCO C1 136 3.688 5.995 2.160 -0.0045 -0.1011 0.1186 + 46OCO C2 137 3.864 6.322 2.020 -0.1206 -0.1040 0.0059 + 46OCO PC 138 4.209 6.415 1.962 -0.0900 0.0502 0.2385 + 47OCO C1 139 3.881 0.507 1.625 -0.1144 0.0894 -0.0029 + 47OCO C2 140 3.532 0.494 1.475 -0.0145 0.2945 -0.0553 + 47OCO PC 141 3.386 0.526 1.135 0.0380 0.1458 0.0012 + 48OCO C1 142 1.683 0.464 0.900 -0.0632 -0.2916 0.0567 + 48OCO C2 143 1.561 0.832 0.774 -0.4889 -0.2162 -0.1439 + 48OCO PC 144 1.343 0.889 0.518 -0.4001 0.0472 0.1100 + 49OCO C1 145 3.806 0.060 3.987 0.1081 0.0073 0.2568 + 49OCO C2 146 3.875 0.396 3.807 -0.1542 0.1263 0.3134 + 49OCO PC 147 3.769 0.571 3.537 -0.0262 0.0766 -0.3840 + 50OCO C1 148 0.876 4.319 3.054 -0.1165 -0.2565 0.1529 + 50OCO C2 149 0.970 3.963 2.958 -0.3583 -0.2480 -0.1887 + 50OCO PC 150 0.937 3.612 3.034 -0.4307 0.2899 0.1987 + 51OCO C1 151 5.028 2.948 3.241 0.3904 0.1281 -0.1217 + 51OCO C2 152 4.641 2.845 3.244 -0.1432 0.1714 0.1223 + 51OCO PC 153 4.419 2.768 3.047 -0.1352 0.0960 -0.1792 + 52OCO C1 154 5.398 2.177 4.874 0.2294 0.1677 0.0067 + 52OCO C2 155 5.162 2.243 5.180 0.1409 -0.1969 -0.1611 + 52OCO PC 156 4.846 2.261 5.305 0.5936 0.1145 -0.1022 + 53OCO C1 157 2.995 5.244 4.735 0.2451 0.2158 0.0343 + 53OCO C2 158 3.093 5.474 4.392 0.0400 0.3981 0.1950 + 53OCO PC 159 3.101 5.574 4.032 0.0680 -0.1718 -0.0782 + 54OCO C1 160 5.598 0.001 4.183 -0.2919 0.1783 0.0258 + 54OCO C2 161 5.929 0.017 4.003 -0.2480 -0.1194 -0.3355 + 54OCO PC 162 6.105 0.220 3.785 0.3632 -0.2914 -0.2073 + 55OCO C1 163 4.532 2.517 2.580 0.3388 0.0679 -0.1968 + 55OCO C2 164 4.826 2.558 2.313 0.4058 0.2794 0.4346 + 55OCO PC 165 5.107 2.484 2.184 -0.3336 0.0191 0.0877 + 56OCO C1 166 3.774 5.366 0.740 0.1070 0.1283 -0.1951 + 56OCO C2 167 3.788 5.577 1.093 0.0825 -0.1138 0.0676 + 56OCO PC 168 4.045 5.744 1.299 -0.1466 -0.0320 -0.1259 + 57OCO C1 169 1.431 5.807 3.618 0.2294 -0.2207 0.1248 + 57OCO C2 170 1.246 5.468 3.437 0.0883 -0.0323 -0.1931 + 57OCO PC 171 1.105 5.296 3.162 -0.0301 0.1697 0.0691 + 58OCO C1 172 4.935 0.229 2.685 -0.1461 -0.3857 0.0699 + 58OCO C2 173 4.928 0.481 2.379 -0.1592 0.1306 -0.2002 + 58OCO PC 174 5.045 0.772 2.202 -0.1628 0.3335 -0.3040 + 59OCO C1 175 4.093 1.031 3.509 -0.1568 0.0891 0.0576 + 59OCO C2 176 3.915 0.772 3.253 0.0828 -0.1335 0.1423 + 59OCO PC 177 3.926 0.583 2.975 0.0936 -0.3983 -0.1463 + 60OCO C1 178 3.938 3.375 3.364 0.0844 -0.2521 -0.1439 + 60OCO C2 179 3.800 3.440 3.727 -0.1203 -0.1685 -0.0845 + 60OCO PC 180 3.483 3.506 3.848 0.0545 -0.3312 -0.1463 + 61OCO C1 181 1.030 4.602 3.853 -0.0033 -0.3544 -0.0460 + 61OCO C2 182 0.821 4.399 4.073 0.0136 0.0445 0.2270 + 61OCO PC 183 0.839 4.119 4.298 0.1815 -0.3966 -0.0560 + 62OCO C1 184 2.136 0.366 3.292 0.0697 0.0965 0.0933 + 62OCO C2 185 2.289 0.723 3.249 -0.0484 -0.0444 0.0283 + 62OCO PC 186 2.234 1.017 3.065 -0.5845 -0.0519 0.0217 + 63OCO C1 187 5.334 2.843 3.611 0.3036 -0.2891 0.0897 + 63OCO C2 188 5.092 2.876 3.942 -0.1627 0.0346 -0.0603 + 63OCO PC 189 4.782 2.920 4.082 0.1733 0.0895 0.1073 + 64OCO C1 190 6.058 1.071 2.217 -0.2411 -0.1110 0.0351 + 64OCO C2 191 6.332 1.307 2.114 0.1598 0.2748 0.0942 + 64OCO PC 192 6.610 1.472 1.985 -0.2426 0.5323 -0.2170 + 65OCO C1 193 2.919 5.549 3.007 0.4130 0.0096 0.1342 + 65OCO C2 194 2.762 5.374 2.718 -0.2676 0.0727 -0.2006 + 65OCO PC 195 2.828 5.132 2.488 -0.0599 -0.4809 0.4240 + 66OCO C1 196 2.751 1.468 2.459 -0.0349 0.1393 0.0229 + 66OCO C2 197 2.399 1.539 2.277 -0.0160 0.0482 0.1810 + 66OCO PC 198 2.101 1.350 2.154 0.2714 -0.0589 -0.0078 + 67OCO C1 199 5.299 4.082 3.705 0.0147 -0.1061 -0.3782 + 67OCO C2 200 5.024 3.832 3.623 -0.0799 -0.0104 -0.2589 + 67OCO PC 201 4.677 3.881 3.662 -0.0327 -0.0850 -0.0889 + 68OCO C1 202 5.768 4.637 3.181 -0.1402 0.1711 0.2436 + 68OCO C2 203 5.452 4.793 3.058 -0.0048 -0.1658 -0.3488 + 68OCO PC 204 5.215 4.751 2.872 0.0967 -0.1517 0.3312 + 69OCO C1 205 4.633 1.407 4.651 -0.0213 -0.2576 -0.4130 + 69OCO C2 206 4.505 1.054 4.712 0.0070 0.5653 0.2568 + 69OCO PC 207 4.175 0.915 4.722 -0.0579 0.1374 -0.1526 + 70OCO C1 208 5.391 2.921 1.983 -0.0539 0.1028 0.1081 + 70OCO C2 209 5.501 2.657 1.665 -0.0084 0.1098 0.0746 + 70OCO PC 210 5.583 2.431 1.402 0.1831 -0.2803 0.3139 + 71OCO C1 211 3.272 4.433 3.257 -0.2091 0.1873 -0.3172 + 71OCO C2 212 3.025 4.614 3.437 -0.0975 -0.1263 -0.2197 + 71OCO PC 213 2.805 4.786 3.583 0.1479 -0.2546 0.0579 + 72OCO C1 214 5.055 0.605 1.669 -0.0585 0.3761 0.4100 + 72OCO C2 215 5.133 0.885 1.470 0.1232 0.0147 -0.1142 + 72OCO PC 216 5.131 1.217 1.560 0.2123 -0.2594 0.1835 + 73OCO C1 217 4.221 1.098 1.585 -0.3287 -0.0463 -0.3963 + 73OCO C2 218 4.086 0.806 1.365 -0.0527 0.0924 0.2557 + 73OCO PC 219 3.974 0.513 1.242 -0.1754 -0.0494 -0.3818 + 74OCO C1 220 4.923 1.346 0.696 0.3071 0.2308 0.0742 + 74OCO C2 221 4.568 1.388 0.549 0.0328 0.0575 -0.0325 + 74OCO PC 222 4.312 1.418 0.348 -0.1473 -0.0858 -0.0698 + 75OCO C1 223 2.565 1.445 4.049 -0.1232 0.1135 0.2782 + 75OCO C2 224 2.253 1.500 4.266 -0.1516 0.0775 0.1750 + 75OCO PC 225 1.908 1.487 4.372 0.0029 -0.3324 0.0536 + 76OCO C1 226 2.972 1.844 3.697 -0.0491 0.1321 0.0499 + 76OCO C2 227 2.834 2.042 3.391 -0.0699 0.2838 0.0913 + 76OCO PC 228 2.872 2.202 3.101 0.1298 -0.2105 0.2065 + 77OCO C1 229 2.823 2.871 0.630 -0.6217 0.1102 -0.0010 + 77OCO C2 230 2.497 2.762 0.820 0.2018 0.0244 -0.1966 + 77OCO PC 231 2.209 2.634 0.961 0.0149 0.3911 0.2088 + 78OCO C1 232 5.312 3.273 0.866 0.1700 -0.1815 0.1209 + 78OCO C2 233 5.291 3.625 0.769 -0.0715 -0.1300 0.0361 + 78OCO PC 234 5.144 3.862 0.561 0.2057 0.0417 -0.1825 + 79OCO C1 235 3.423 5.376 0.955 -0.1521 0.1108 -0.1667 + 79OCO C2 236 3.356 5.115 0.725 -0.0243 -0.2557 -0.2394 + 79OCO PC 237 3.564 4.891 0.540 0.2332 -0.1672 0.0801 + 80OCO C1 238 1.219 0.423 3.932 -0.0724 0.0963 0.1074 + 80OCO C2 239 1.324 0.354 4.286 -0.1528 0.1493 0.1321 + 80OCO PC 240 1.554 0.256 4.604 -0.1154 0.0657 0.0223 + 81OCO C1 241 2.594 0.095 4.003 -0.1216 0.1858 -0.1335 + 81OCO C2 242 2.922 -0.045 3.868 -0.1027 0.3776 -0.2180 + 81OCO PC 243 2.977 -0.187 3.565 -0.0547 -0.0492 -0.0243 + 82OCO C1 244 4.580 5.227 3.959 0.1394 -0.0248 -0.1012 + 82OCO C2 245 4.537 5.411 3.624 0.1779 0.3138 0.3021 + 82OCO PC 246 4.577 5.615 3.369 -0.0783 -0.0380 -0.0653 + 83OCO C1 247 4.864 1.682 0.364 0.3277 -0.0566 -0.0307 + 83OCO C2 248 4.641 1.844 0.654 -0.0201 0.0095 0.2125 + 83OCO PC 249 4.478 1.704 0.891 0.0397 0.1803 0.1603 + 84OCO C1 250 3.603 5.302 2.216 0.1420 0.0834 0.0741 + 84OCO C2 251 3.903 5.103 2.124 -0.0770 0.0163 0.2167 + 84OCO PC 252 4.117 4.951 1.882 0.1101 -0.1813 -0.0535 + 85OCO C1 253 2.461 3.249 0.970 -0.0557 -0.0063 0.2289 + 85OCO C2 254 2.096 3.156 0.882 -0.4965 0.0897 0.0422 + 85OCO PC 255 1.843 2.974 0.850 -0.1651 0.1144 0.0915 + 86OCO C1 256 0.518 5.890 4.913 0.3171 0.2908 -0.2166 + 86OCO C2 257 0.507 5.685 5.227 0.1339 0.4920 -0.0007 + 86OCO PC 258 0.401 5.692 5.600 0.0678 -0.1767 0.0933 + 87OCO C1 259 1.004 2.812 2.173 0.0177 -0.1206 0.2748 + 87OCO C2 260 0.908 3.154 2.341 -0.0140 -0.1199 0.0814 + 87OCO PC 261 1.019 3.417 2.497 0.4319 -0.1640 -0.1490 + 88OCO C1 262 1.674 0.550 1.341 0.0208 -0.1877 0.3437 + 88OCO C2 263 1.937 0.329 1.239 -0.0165 -0.0162 0.1065 + 88OCO PC 264 2.234 0.168 1.303 -0.2162 0.1013 0.0218 + 89OCO C1 265 2.316 3.352 1.852 0.0539 0.2282 0.2423 + 89OCO C2 266 2.338 3.276 2.250 -0.3489 0.3879 -0.2852 + 89OCO PC 267 2.434 3.465 2.532 0.1534 0.2351 0.0024 + 90OCO C1 268 2.571 2.729 4.271 -0.0252 -0.2504 0.0157 + 90OCO C2 269 2.935 2.887 4.181 -0.1135 -0.3278 0.0065 + 90OCO PC 270 3.256 3.114 4.141 0.2400 -0.1393 0.2057 + 91OCO C1 271 2.352 1.725 3.071 0.0038 -0.0567 -0.2842 + 91OCO C2 272 2.443 1.453 2.812 0.1578 -0.4813 -0.2610 + 91OCO PC 273 2.552 1.123 2.699 0.1639 -0.0156 -0.2057 + 92OCO C1 274 0.673 0.702 1.114 -0.2375 0.4132 -0.0489 + 92OCO C2 275 0.253 0.760 1.069 -0.1324 0.1185 0.0097 + 92OCO PC 276 -0.051 0.933 1.253 -0.0315 0.1280 -0.0300 + 93OCO C1 277 6.035 5.841 1.136 0.2643 -0.1085 -0.3307 + 93OCO C2 278 5.735 5.646 1.322 -0.1258 -0.3569 0.0270 + 93OCO PC 279 5.398 5.524 1.367 0.1177 -0.2044 -0.0460 + 94OCO C1 280 0.301 5.539 4.599 -0.0952 0.1176 0.0284 + 94OCO C2 281 0.227 5.519 4.938 0.3297 0.0763 -0.1486 + 94OCO PC 282 0.031 5.580 5.229 0.0725 0.3633 0.1875 + 95OCO C1 283 5.153 5.896 4.342 0.2478 0.2176 -0.1755 + 95OCO C2 284 5.015 5.569 4.257 0.1447 0.0848 0.0351 + 95OCO PC 285 5.041 5.249 4.263 -0.1787 -0.0861 0.2122 + 96OCO C1 286 5.672 2.832 2.742 -0.2686 0.1050 -0.1874 + 96OCO C2 287 5.544 3.054 2.480 -0.3572 -0.0486 0.3659 + 96OCO PC 288 5.454 3.269 2.195 0.0856 -0.0223 -0.4663 + 97OCO C1 289 1.711 3.690 3.113 0.2442 -0.0282 -0.3509 + 97OCO C2 290 1.802 4.012 3.189 0.0157 -0.3631 0.2004 + 97OCO PC 291 1.777 4.324 2.970 -0.2123 -0.2349 0.2154 + 98OCO C1 292 5.851 1.190 0.360 -0.4130 -0.0010 0.1658 + 98OCO C2 293 6.006 1.388 0.665 0.0034 -0.3162 0.1935 + 98OCO PC 294 6.203 1.603 0.789 -0.0493 -0.3588 -0.1384 + 99OCO C1 295 5.008 0.270 4.483 0.0524 -0.0309 -0.0507 + 99OCO C2 296 4.685 0.491 4.497 -0.1732 0.2366 -0.1798 + 99OCO PC 297 4.380 0.674 4.380 0.1045 -0.1539 -0.2196 + 100OCO C1 298 5.614 3.858 0.446 0.1193 0.3366 -0.2425 + 100OCO C2 299 5.641 3.450 0.559 0.2898 0.0796 0.1397 + 100OCO PC 300 5.761 3.294 0.848 -0.2160 -0.0516 0.2675 + 101OCO C1 301 5.139 2.726 0.232 -0.0365 -0.2582 -0.0267 + 101OCO C2 302 4.951 3.076 0.255 -0.2008 -0.2501 -0.0163 + 101OCO PC 303 4.854 3.384 0.312 0.1633 0.1298 0.2263 + 102OCO C1 304 3.709 0.619 0.715 0.0455 -0.2678 -0.2022 + 102OCO C2 305 3.545 0.257 0.740 -0.1760 0.1191 -0.0510 + 102OCO PC 306 3.214 0.088 0.625 0.1354 0.1207 -0.0451 + 103OCO C1 307 4.890 4.279 3.403 0.0959 0.4964 0.0214 + 103OCO C2 308 5.025 4.046 3.089 -0.0572 -0.0451 -0.2735 + 103OCO PC 309 5.240 3.772 2.981 -0.1842 -0.2886 0.0504 + 104OCO C1 310 1.202 0.564 0.945 0.0704 -0.0687 -0.3179 + 104OCO C2 311 1.051 0.961 1.028 0.0653 0.3067 0.3964 + 104OCO PC 312 0.901 1.246 0.970 -0.0613 0.0152 -0.0222 + 105OCO C1 313 2.125 2.774 3.944 0.0320 0.1363 0.1926 + 105OCO C2 314 2.405 3.026 3.958 -0.1440 0.1845 0.0692 + 105OCO PC 315 2.697 3.202 4.094 0.0384 0.1224 0.3107 + 106OCO C1 316 4.270 0.734 1.791 0.5476 0.3664 -0.1322 + 106OCO C2 317 4.037 0.744 2.125 0.0188 0.4921 -0.1388 + 106OCO PC 318 3.901 0.926 2.386 0.1831 0.1941 -0.3441 + 107OCO C1 319 1.609 1.588 2.797 0.2410 -0.3761 0.2073 + 107OCO C2 320 1.368 1.763 3.045 0.0336 -0.0367 0.1192 + 107OCO PC 321 1.112 1.968 2.963 -0.0328 -0.0973 -0.2283 + 108OCO C1 322 0.367 5.838 3.221 0.2413 0.3237 0.2300 + 108OCO C2 323 0.310 6.095 3.494 0.1372 0.0246 0.0140 + 108OCO PC 324 0.467 6.395 3.628 0.2377 0.0332 0.0875 + 109OCO C1 325 1.285 3.464 0.048 -0.4380 -0.1778 0.0550 + 109OCO C2 326 1.154 3.545 0.384 0.2506 0.4603 0.1298 + 109OCO PC 327 1.254 3.590 0.694 -0.0873 -0.0737 0.0353 + 110OCO C1 328 5.763 3.618 1.529 -0.1959 -0.1759 -0.0872 + 110OCO C2 329 5.848 3.237 1.466 0.1411 -0.2113 -0.0146 + 110OCO PC 330 6.013 3.063 1.211 0.0723 0.3626 0.2435 + 111OCO C1 331 4.994 4.346 1.072 0.3982 0.1722 -0.2886 + 111OCO C2 332 4.902 4.099 0.831 0.3106 0.0624 -0.2799 + 111OCO PC 333 4.735 3.806 0.726 -0.0146 0.3772 -0.4842 + 112OCO C1 334 4.309 3.293 1.352 0.0811 0.0081 -0.3386 + 112OCO C2 335 4.457 3.221 1.676 0.2416 -0.1606 -0.0857 + 112OCO PC 336 4.410 3.089 2.015 0.2028 -0.2962 -0.0269 + 113OCO C1 337 0.046 0.528 0.679 -0.1569 0.0957 -0.1306 + 113OCO C2 338 -0.225 0.446 0.346 0.0073 -0.0078 0.0865 + 113OCO PC 339 -0.219 0.141 0.188 0.1268 0.2670 0.1024 + 114OCO C1 340 4.587 5.242 3.123 -0.0333 0.1175 0.0000 + 114OCO C2 341 4.299 5.062 2.903 -0.2563 -0.5181 -0.1861 + 114OCO PC 342 4.042 4.979 2.718 0.2498 0.1933 -0.2907 + 115OCO C1 343 4.839 1.043 1.197 0.3179 0.0278 -0.0624 + 115OCO C2 344 4.608 0.984 1.017 0.1488 0.3671 0.5382 + 115OCO PC 345 4.565 0.869 0.715 0.0115 0.1272 -0.2444 + 116OCO C1 346 5.920 5.927 2.728 0.0580 -0.2763 0.0566 + 116OCO C2 347 5.731 6.088 2.431 0.0953 0.0817 -0.2473 + 116OCO PC 348 5.504 5.895 2.180 0.2047 -0.0127 -0.1239 + 117OCO C1 349 0.123 4.234 2.027 0.0778 0.3946 0.0092 + 117OCO C2 350 0.265 3.958 2.297 0.1615 -0.1137 -0.0162 + 117OCO PC 351 0.210 3.717 2.481 0.0150 -0.1129 0.1163 + 118OCO C1 352 3.666 5.472 4.822 -0.1215 -0.2478 -0.3417 + 118OCO C2 353 3.646 5.687 5.136 0.0630 0.2928 -0.0911 + 118OCO PC 354 3.753 6.010 5.262 0.6278 -0.1354 -0.2732 + 119OCO C1 355 6.057 5.600 2.400 -0.2413 0.1329 -0.1256 + 119OCO C2 356 5.926 5.574 2.072 0.0173 0.0234 0.0867 + 119OCO PC 357 5.656 5.560 1.846 -0.0987 -0.1760 -0.2708 + 120OCO C1 358 0.829 4.374 1.595 -0.5883 -0.2259 0.1526 + 120OCO C2 359 0.947 4.201 1.267 -0.0855 -0.3725 -0.0774 + 120OCO PC 360 1.085 3.995 0.964 0.3346 0.1916 -0.0666 + 121OCO C1 361 1.853 1.141 1.028 0.2570 -0.0942 -0.4129 + 121OCO C2 362 1.723 1.351 0.714 -0.0002 0.2830 0.3875 + 121OCO PC 363 1.506 1.515 0.537 0.6886 0.0975 -0.2647 + 122OCO C1 364 2.671 5.561 0.893 -0.0123 -0.1249 0.1129 + 122OCO C2 365 2.628 5.876 1.035 0.0187 0.0783 0.1813 + 122OCO PC 366 2.681 6.108 1.236 -0.1259 -0.2483 -0.2078 + 123OCO C1 367 2.466 4.083 1.361 -0.1081 0.3050 0.0872 + 123OCO C2 368 2.195 4.222 1.124 0.2748 0.2150 -0.4576 + 123OCO PC 369 2.113 4.282 0.829 0.0194 0.1374 -0.2168 + 124OCO C1 370 1.821 4.840 4.757 -0.2516 -0.1475 -0.0505 + 124OCO C2 371 1.933 4.464 4.792 -0.2254 -0.3082 -0.0375 + 124OCO PC 372 1.941 4.148 4.757 -0.1288 0.0530 0.2328 + 125OCO C1 373 4.365 4.639 2.035 -0.2926 0.0036 -0.3160 + 125OCO C2 374 4.264 4.543 2.435 0.1452 -0.0413 -0.1755 + 125OCO PC 375 3.991 4.341 2.633 0.1835 -0.4129 0.2218 + 126OCO C1 376 0.724 0.203 3.049 -0.3397 -0.3154 0.1301 + 126OCO C2 377 0.677 0.530 3.266 -0.2409 0.3206 -0.3848 + 126OCO PC 378 0.539 0.788 3.435 -0.1442 0.2039 0.2381 + 127OCO C1 379 2.618 1.983 2.815 0.3523 0.3694 0.0112 + 127OCO C2 380 2.690 1.883 2.432 -0.4246 0.3560 -0.0884 + 127OCO PC 381 2.697 2.000 2.104 -0.1444 -0.0258 0.2277 + 128OCO C1 382 3.910 1.161 4.942 -0.0068 0.1494 -0.1881 + 128OCO C2 383 3.859 1.406 4.639 0.2169 0.0813 0.0850 + 128OCO PC 384 3.971 1.706 4.447 0.3838 0.2677 0.2188 + 129OCO C1 385 3.016 5.703 4.883 -0.1378 -0.0889 0.2267 + 129OCO C2 386 2.699 5.759 5.091 -0.3315 0.3575 -0.1077 + 129OCO PC 387 2.354 5.766 4.971 0.2481 0.4317 0.1835 + 130OCO C1 388 3.213 5.215 2.417 -0.2974 -0.0555 -0.3000 + 130OCO C2 389 3.275 5.027 2.069 0.2095 0.2960 0.0611 + 130OCO PC 390 3.344 4.790 1.882 -0.0612 0.0185 -0.1171 + 131OCO C1 391 3.771 3.330 2.803 -0.2243 -0.2128 -0.0574 + 131OCO C2 392 3.702 3.362 2.432 -0.2217 0.1509 -0.2939 + 131OCO PC 393 3.799 3.418 2.126 -0.0220 -0.7419 -0.1750 + 132OCO C1 394 4.840 4.432 3.006 -0.2584 -0.2609 0.1429 + 132OCO C2 395 4.462 4.477 3.100 0.2352 0.1724 -0.2764 + 132OCO PC 396 4.186 4.639 3.056 0.3106 0.2524 0.0104 + 133OCO C1 397 4.542 0.902 2.879 -0.2620 -0.2200 0.2271 + 133OCO C2 398 4.536 1.070 2.523 -0.0319 -0.5618 -0.5664 + 133OCO PC 399 4.443 1.241 2.263 0.1974 0.1173 0.0568 + 134OCO C1 400 4.274 3.830 0.906 0.1292 0.2059 -0.2707 + 134OCO C2 401 4.507 3.579 1.079 -0.3416 0.1482 -0.2026 + 134OCO PC 402 4.725 3.526 1.362 -0.1889 -0.1244 0.0673 + 135OCO C1 403 4.508 3.593 4.999 0.0845 0.0082 -0.2496 + 135OCO C2 404 4.727 3.769 5.253 0.0564 -0.1080 0.2503 + 135OCO PC 405 4.856 4.076 5.359 0.2101 -0.0038 -0.2772 + 136OCO C1 406 5.830 4.594 1.938 -0.3521 -0.1623 0.3371 + 136OCO C2 407 5.698 4.583 2.314 0.2945 -0.0034 0.2694 + 136OCO PC 408 5.572 4.699 2.600 -0.2621 -0.4106 -0.3191 + 137OCO C1 409 3.312 2.526 0.341 -0.3126 -0.0736 -0.3387 + 137OCO C2 410 3.036 2.726 0.192 0.1675 -0.1776 0.0748 + 137OCO PC 411 2.672 2.802 0.200 -0.2464 0.2316 0.0314 + 138OCO C1 412 5.494 3.811 4.930 -0.0671 -0.0263 0.0064 + 138OCO C2 413 5.864 3.876 5.012 -0.3367 0.1345 0.1848 + 138OCO PC 414 6.233 3.883 4.913 0.1339 -0.0135 0.3749 + 139OCO C1 415 2.194 4.534 0.055 -0.2208 -0.1744 0.1400 + 139OCO C2 416 2.492 4.791 0.057 -0.4466 -0.2087 0.5814 + 139OCO PC 417 2.743 5.007 0.018 0.4250 -0.0599 -0.0389 + 140OCO C1 418 3.142 3.426 4.525 0.1533 0.0479 0.1610 + 140OCO C2 419 3.476 3.377 4.755 -0.6202 -0.0097 -0.1158 + 140OCO PC 420 3.758 3.262 4.926 0.5489 0.1253 -0.1762 + 141OCO C1 421 5.527 0.827 3.255 -0.2629 -0.2486 0.3390 + 141OCO C2 422 5.477 0.408 3.236 0.0946 0.0734 0.1078 + 141OCO PC 423 5.673 0.159 3.386 -0.3378 -0.1984 0.1271 + 142OCO C1 424 2.731 5.954 3.216 0.3739 -0.1868 0.0515 + 142OCO C2 425 2.657 5.610 3.344 -0.0222 0.1175 -0.1190 + 142OCO PC 426 2.461 5.380 3.477 0.2720 -0.0687 -0.3107 + 143OCO C1 427 3.063 3.758 0.455 0.1864 -0.0401 -0.0532 + 143OCO C2 428 2.980 3.529 0.203 0.1471 -0.1405 0.0978 + 143OCO PC 429 2.892 3.436 -0.157 -0.0194 -0.4049 -0.3323 + 144OCO C1 430 5.823 1.542 1.867 -0.2679 0.0428 0.2390 + 144OCO C2 431 6.191 1.590 1.780 -0.1641 -0.1597 -0.3796 + 144OCO PC 432 6.379 1.419 1.529 0.0375 0.0585 -0.1317 + 145OCO C1 433 1.939 4.715 4.313 0.5193 0.0564 0.0244 + 145OCO C2 434 2.325 4.630 4.212 -0.2712 -0.0780 -0.0939 + 145OCO PC 435 2.455 4.294 4.145 0.1291 -0.2979 -0.0076 + 146OCO C1 436 1.361 3.719 2.344 0.1059 0.2088 -0.3413 + 146OCO C2 437 1.751 3.697 2.298 -0.0942 0.0777 -0.0319 + 146OCO PC 438 2.089 3.687 2.395 -0.0563 -0.1259 -0.1448 + 147OCO C1 439 5.402 0.931 0.467 -0.2239 0.4134 -0.2529 + 147OCO C2 440 5.232 0.562 0.406 0.4712 -0.1760 -0.0903 + 147OCO PC 441 5.108 0.288 0.583 0.1637 0.0074 -0.0160 + 148OCO C1 442 0.659 4.909 3.274 -0.0311 -0.4463 0.3038 + 148OCO C2 443 0.891 4.783 3.043 0.1959 0.1850 -0.2663 + 148OCO PC 444 1.026 4.884 2.718 0.2044 0.3210 0.0306 + 149OCO C1 445 1.140 2.969 3.358 0.3187 -0.0550 -0.0434 + 149OCO C2 446 0.859 3.252 3.357 0.1775 -0.1700 -0.2033 + 149OCO PC 447 0.587 3.451 3.264 0.1282 -0.2703 -0.0002 + 150OCO C1 448 4.546 4.726 2.653 -0.3115 0.0623 -0.1944 + 150OCO C2 449 4.596 4.388 2.682 -0.3453 0.1239 -0.0860 + 150OCO PC 450 4.466 4.119 2.538 0.0405 0.1796 -0.0039 + 151OCO C1 451 2.502 3.871 2.638 0.2296 0.2811 0.1992 + 151OCO C2 452 2.485 3.832 2.274 0.0835 0.0424 -0.0675 + 151OCO PC 453 2.276 3.909 1.961 0.2731 0.1876 0.0421 + 152OCO C1 454 1.065 4.568 1.056 0.2060 0.0932 0.1070 + 152OCO C2 455 0.735 4.640 1.232 0.0546 0.4884 -0.2596 + 152OCO PC 456 0.586 4.722 1.524 -0.0346 -0.0839 0.0179 + 153OCO C1 457 4.222 0.608 3.521 -0.0120 0.2188 -0.0558 + 153OCO C2 458 4.204 0.717 3.891 0.0735 -0.1098 0.0276 + 153OCO PC 459 3.999 0.700 4.161 -0.0241 0.3016 0.2556 + 154OCO C1 460 4.819 5.024 0.053 0.1056 0.0753 0.2166 + 154OCO C2 461 4.737 4.720 0.290 0.0809 -0.0230 0.0216 + 154OCO PC 462 4.574 4.445 0.314 -0.1015 -0.1395 -0.0890 + 155OCO C1 463 0.886 2.728 3.678 0.2668 -0.0543 0.5912 + 155OCO C2 464 1.222 2.576 3.507 0.6609 -0.0525 -0.1265 + 155OCO PC 465 1.541 2.477 3.558 -0.0329 -0.2327 -0.2015 + 156OCO C1 466 0.074 4.362 1.642 -0.3896 -0.0258 0.2394 + 156OCO C2 467 0.047 4.761 1.566 -0.3030 -0.4202 0.0052 + 156OCO PC 468 0.092 5.019 1.783 -0.0140 -0.0319 -0.0889 + 157OCO C1 469 5.907 2.960 3.446 -0.1976 -0.1114 -0.0513 + 157OCO C2 470 5.692 2.713 3.228 -0.2853 -0.2347 -0.2681 + 157OCO PC 471 5.415 2.516 3.215 -0.2130 -0.2925 0.4894 + 158OCO C1 472 2.445 1.198 1.620 0.0128 -0.0257 -0.0052 + 158OCO C2 473 2.594 1.400 1.918 -0.0831 -0.0955 -0.5049 + 158OCO PC 474 2.878 1.626 1.934 -0.2464 0.0375 0.1793 + 159OCO C1 475 3.780 4.469 1.879 0.2134 -0.1515 -0.2929 + 159OCO C2 476 3.371 4.357 1.847 -0.3750 0.2815 0.4157 + 159OCO PC 477 3.231 4.097 1.646 -0.1676 0.3214 0.0219 + 160OCO C1 478 5.559 0.696 2.786 -0.2368 0.2332 -0.0203 + 160OCO C2 479 5.798 0.410 2.791 0.0744 0.0673 0.3060 + 160OCO PC 480 6.011 0.265 2.612 0.1384 0.1220 0.0738 + 161OCO C1 481 2.310 3.586 0.706 0.0215 0.1395 0.2043 + 161OCO C2 482 2.299 3.251 0.468 -0.2314 0.3675 -0.0267 + 161OCO PC 483 2.215 2.930 0.518 0.0896 -0.2555 0.0034 + 162OCO C1 484 4.033 4.742 4.748 -0.0497 -0.0475 0.2076 + 162OCO C2 485 3.707 4.873 4.772 0.1026 -0.7475 -0.2262 + 162OCO PC 486 3.479 5.124 4.665 0.2855 0.0085 -0.0704 + 163OCO C1 487 3.220 1.141 1.385 -0.5015 -0.2291 0.1678 + 163OCO C2 488 3.240 0.947 1.041 0.0509 0.3069 0.4839 + 163OCO PC 489 3.187 0.708 0.738 0.3125 0.0236 0.0111 + 164OCO C1 490 5.554 4.139 4.365 0.1650 0.0928 -0.2775 + 164OCO C2 491 5.319 4.035 4.105 0.1176 0.2148 0.0622 + 164OCO PC 492 5.032 3.938 4.023 -0.0594 0.0496 -0.0191 + 165OCO C1 493 3.473 2.879 1.030 -0.2756 -0.1232 0.2092 + 165OCO C2 494 3.252 2.580 1.232 -0.0298 0.1287 0.0754 + 165OCO PC 495 3.415 2.368 1.443 0.2129 -0.0585 -0.6189 + 166OCO C1 496 1.769 4.076 0.265 0.3412 -0.2247 -0.0745 + 166OCO C2 497 2.034 4.298 0.401 -0.0649 0.1802 -0.1852 + 166OCO PC 498 2.375 4.322 0.325 0.1158 0.0278 0.0125 + 167OCO C1 499 1.962 5.844 4.995 -0.0406 0.4311 0.1457 + 167OCO C2 500 2.169 5.870 5.295 -0.0881 0.1061 -0.1076 + 167OCO PC 501 2.349 5.826 5.600 0.1168 -0.0467 -0.2136 + 168OCO C1 502 5.651 0.842 4.623 0.4221 -0.0060 -0.0548 + 168OCO C2 503 5.802 1.096 4.346 -0.1267 -0.5688 0.3168 + 168OCO PC 504 5.942 1.215 4.054 -0.0605 0.2732 0.2166 + 169OCO C1 505 2.060 4.287 4.354 -0.3071 -0.2185 -0.2169 + 169OCO C2 506 1.694 4.342 4.389 0.2533 -0.3577 0.0786 + 169OCO PC 507 1.498 4.616 4.279 -0.0481 0.0195 0.0529 + 170OCO C1 508 2.806 4.319 3.876 -0.0233 -0.1419 0.1093 + 170OCO C2 509 2.472 4.501 3.791 0.0873 -0.1733 0.1214 + 170OCO PC 510 2.120 4.482 3.753 -0.4428 0.0699 0.2041 + 171OCO C1 511 0.409 4.382 2.378 0.5949 0.0197 0.2990 + 171OCO C2 512 0.032 4.369 2.492 0.2155 -0.1331 0.0498 + 171OCO PC 513 -0.163 4.096 2.498 -0.0374 0.2146 0.2265 + 172OCO C1 514 1.695 1.387 1.464 0.2521 -0.4122 0.0008 + 172OCO C2 515 1.592 1.710 1.617 -0.1541 -0.2436 -0.2035 + 172OCO PC 516 1.402 1.783 1.876 -0.2544 -0.3078 0.1327 + 173OCO C1 517 5.943 1.716 3.334 -0.1676 -0.1900 -0.2115 + 173OCO C2 518 6.062 1.513 3.655 0.3038 0.2118 0.0041 + 173OCO PC 519 6.290 1.509 3.920 -0.1054 -0.0533 -0.0744 + 174OCO C1 520 2.934 3.014 1.858 -0.3098 0.2560 -0.3487 + 174OCO C2 521 2.942 3.323 2.056 -0.1429 0.0133 0.0293 + 174OCO PC 522 2.836 3.450 2.330 0.5508 0.0212 -0.2315 + 175OCO C1 523 3.729 4.395 4.436 0.1383 -0.0483 -0.0913 + 175OCO C2 524 3.639 4.043 4.170 -0.0304 -0.2349 -0.5777 + 175OCO PC 525 3.721 3.846 3.905 0.1980 0.0048 0.2747 + 176OCO C1 526 0.739 0.783 4.781 -0.3304 0.2206 0.2179 + 176OCO C2 527 0.664 1.132 5.049 0.2001 0.1517 0.0939 + 176OCO PC 528 0.758 1.253 5.327 0.0571 0.3127 0.0125 + 177OCO C1 529 1.659 3.143 0.121 -0.0993 0.1498 0.0931 + 177OCO C2 530 1.948 2.927 0.057 -0.0539 -0.3090 -0.3514 + 177OCO PC 531 2.212 2.652 0.096 0.0732 -0.0319 -0.2199 + 178OCO C1 532 2.042 0.248 4.844 -0.2994 0.0387 0.1363 + 178OCO C2 533 2.181 0.327 5.202 -0.0324 -0.4966 0.3913 + 178OCO PC 534 2.383 0.410 5.443 0.0694 0.0140 -0.1342 + 179OCO C1 535 2.543 5.604 4.364 0.2010 -0.1251 0.0149 + 179OCO C2 536 2.190 5.475 4.570 0.0216 -0.2231 -0.1719 + 179OCO PC 537 2.038 5.429 4.881 0.2780 -0.0704 0.0351 + 180OCO C1 538 2.752 5.889 4.613 -0.1687 -0.0574 -0.1424 + 180OCO C2 539 3.029 5.923 4.352 0.1783 -0.1318 -0.0288 + 180OCO PC 540 3.321 5.951 4.140 -0.0173 -0.1501 -0.3322 + 181OCO C1 541 2.839 0.866 3.499 -0.2211 0.0806 -0.0344 + 181OCO C2 542 2.785 0.536 3.237 -0.1034 -0.0552 0.1407 + 181OCO PC 543 2.579 0.283 3.079 -0.0696 -0.0687 -0.1454 + 182OCO C1 544 0.230 5.188 2.756 0.0842 0.1841 0.0362 + 182OCO C2 545 0.358 5.178 3.119 0.1485 0.2193 0.0859 + 182OCO PC 546 0.188 5.117 3.396 -0.3588 0.3893 0.0440 + 183OCO C1 547 2.595 1.800 3.571 0.4323 -0.2799 -0.3957 + 183OCO C2 548 2.745 1.452 3.662 0.1686 -0.3058 0.0740 + 183OCO PC 549 3.073 1.391 3.731 0.4002 -0.0806 0.2035 + 184OCO C1 550 1.415 1.158 3.342 0.0362 0.3039 -0.2773 + 184OCO C2 551 1.186 1.475 3.306 0.3063 0.1409 -0.0649 + 184OCO PC 552 1.110 1.676 3.493 -0.0560 -0.1083 -0.2192 + 185OCO C1 553 5.329 1.411 0.600 -0.0944 -0.1766 -0.0668 + 185OCO C2 554 5.592 1.388 0.848 0.2539 0.1042 -0.2379 + 185OCO PC 555 5.817 1.500 1.051 -0.2412 0.0893 -0.3325 + 186OCO C1 556 0.278 1.218 0.300 0.0485 -0.1093 0.1525 + 186OCO C2 557 0.454 1.473 0.543 0.0403 0.0831 0.0696 + 186OCO PC 558 0.691 1.724 0.526 0.0040 -0.2060 0.4483 + 187OCO C1 559 2.268 0.241 4.267 0.1321 0.1732 0.3122 + 187OCO C2 560 1.941 0.173 4.418 0.1788 0.0235 -0.1100 + 187OCO PC 561 1.757 -0.149 4.492 -0.3802 0.1544 -0.0998 + 188OCO C1 562 2.880 1.553 0.925 0.2739 0.0011 -0.0380 + 188OCO C2 563 2.907 1.425 0.557 -0.3370 0.2117 -0.1440 + 188OCO PC 564 2.838 1.377 0.206 -0.1796 -0.0268 0.0427 + 189OCO C1 565 2.780 2.859 3.720 0.1248 0.0006 0.1304 + 189OCO C2 566 2.560 3.113 3.532 -0.0230 0.1963 0.1562 + 189OCO PC 567 2.401 3.433 3.575 0.4141 -0.0947 -0.0913 + 190OCO C1 568 4.410 2.795 1.521 0.3122 0.0784 -0.0472 + 190OCO C2 569 4.107 2.963 1.376 0.0751 0.0540 0.0732 + 190OCO PC 570 3.867 2.996 1.104 0.2831 -0.3495 -0.1133 + 191OCO C1 571 4.198 5.184 0.714 0.5575 0.0012 -0.1670 + 191OCO C2 572 4.091 5.301 1.052 0.0037 0.1347 -0.3883 + 191OCO PC 573 3.808 5.235 1.313 -0.2334 -0.0644 0.2357 + 192OCO C1 574 4.334 2.124 4.869 0.0154 0.2670 0.0222 + 192OCO C2 575 4.288 1.684 4.753 -0.0399 0.1939 0.4176 + 192OCO PC 576 4.274 1.407 4.927 0.2431 -0.4105 0.0338 + 193OCO C1 577 3.087 1.643 1.475 0.1998 0.0261 -0.2840 + 193OCO C2 578 3.066 1.955 1.657 -0.6193 0.0151 -0.0779 + 193OCO PC 579 3.168 2.256 1.820 0.0605 -0.0158 0.3788 + 194OCO C1 580 1.456 1.309 4.426 -0.0736 -0.1458 0.3407 + 194OCO C2 581 1.298 1.620 4.279 0.1176 0.1901 0.0179 + 194OCO PC 582 1.287 1.918 4.318 0.0454 -0.3538 0.2170 + 195OCO C1 583 2.729 3.624 3.347 -0.0138 -0.3266 -0.0799 + 195OCO C2 584 2.990 3.845 3.215 -0.2942 -0.1555 0.0651 + 195OCO PC 585 3.287 4.039 3.145 0.1455 -0.1488 0.0497 + 196OCO C1 586 1.408 5.155 0.529 0.3275 0.4494 0.0979 + 196OCO C2 587 1.103 5.394 0.552 0.2782 0.1505 -0.1070 + 196OCO PC 588 0.783 5.359 0.662 0.1130 -0.2854 0.0754 + 197OCO C1 589 3.053 3.340 3.133 -0.1606 0.1436 -0.0673 + 197OCO C2 590 3.028 3.307 3.533 0.0700 -0.2421 0.2023 + 197OCO PC 591 2.919 3.454 3.825 -0.1840 0.2380 -0.1427 + 198OCO C1 592 0.209 4.035 3.604 0.2621 0.2113 -0.2715 + 198OCO C2 593 -0.078 3.920 3.840 0.1157 0.2290 -0.1987 + 198OCO PC 594 -0.414 3.807 3.895 0.0424 0.0576 -0.1075 + 199OCO C1 595 2.905 3.506 0.919 0.1722 0.3579 -0.2155 + 199OCO C2 596 2.768 3.841 1.053 -0.0750 -0.0034 0.0983 + 199OCO PC 597 2.823 4.192 1.001 -0.1367 0.3222 -0.0892 + 200OCO C1 598 3.569 3.755 2.117 0.0262 0.0564 0.3124 + 200OCO C2 599 3.507 3.874 2.466 -0.2400 0.0461 -0.2644 + 200OCO PC 600 3.254 3.803 2.713 -0.3726 -0.1203 -0.0204 + 201OCO C1 601 3.337 1.093 4.561 -0.4120 -0.0657 0.3384 + 201OCO C2 602 3.444 1.351 4.335 0.2252 0.0856 -0.1593 + 201OCO PC 603 3.329 1.488 4.024 -0.2254 -0.0443 0.0396 + 202OCO C1 604 1.492 5.458 3.033 0.1024 -0.0084 0.2962 + 202OCO C2 605 1.648 5.569 3.360 0.0746 0.1620 -0.0508 + 202OCO PC 606 1.901 5.725 3.567 -0.2027 -0.0740 0.0022 + 203OCO C1 607 0.593 5.311 4.367 0.0127 0.0979 0.0297 + 203OCO C2 608 0.330 5.041 4.278 0.1182 0.2879 -0.1523 + 203OCO PC 609 0.146 4.792 4.470 -0.1575 0.0322 -0.0990 + 204OCO C1 610 0.173 2.292 4.140 0.1426 -0.5399 0.0698 + 204OCO C2 611 0.049 2.485 3.830 -0.1064 0.0950 0.1120 + 204OCO PC 612 -0.272 2.547 3.751 -0.3150 -0.1568 0.1244 + 205OCO C1 613 4.108 5.661 2.312 0.0210 0.2496 0.2689 + 205OCO C2 614 4.035 5.512 1.968 0.3302 0.0837 0.0522 + 205OCO PC 615 4.068 5.407 1.682 -0.1364 0.5573 -0.0943 + 206OCO C1 616 1.662 2.174 1.937 -0.0008 -0.0638 -0.3994 + 206OCO C2 617 1.620 2.184 2.275 -0.0493 -0.0440 -0.1165 + 206OCO PC 618 1.432 2.218 2.574 0.0769 -0.2380 -0.2498 + 207OCO C1 619 1.543 1.734 3.494 0.2054 -0.1180 0.0440 + 207OCO C2 620 1.486 1.962 3.777 -0.0702 -0.0544 0.1403 + 207OCO PC 621 1.577 2.194 4.006 0.4284 0.3606 0.4876 + 208OCO C1 622 2.601 0.206 4.588 0.2866 0.5709 0.2367 + 208OCO C2 623 2.464 0.141 4.935 0.0061 -0.1578 0.3350 + 208OCO PC 624 2.545 0.077 5.269 -0.0449 0.4110 -0.1352 + 209OCO C1 625 2.919 1.100 4.309 0.1032 0.4741 0.1018 + 209OCO C2 626 3.008 1.483 4.278 -0.0036 -0.0901 0.2822 + 209OCO PC 627 2.984 1.774 4.132 0.3180 0.2175 0.0319 + 210OCO C1 628 0.687 1.865 2.243 0.0041 0.1232 -0.1363 + 210OCO C2 629 0.639 2.224 2.311 0.1232 -0.0140 -0.2363 + 210OCO PC 630 0.575 2.535 2.302 -0.4047 -0.0532 0.2473 + 211OCO C1 631 3.402 4.863 3.352 -0.1691 0.1015 -0.0964 + 211OCO C2 632 3.712 4.974 3.157 -0.0775 0.2995 -0.0085 + 211OCO PC 633 4.024 5.028 3.313 -0.1996 -0.0799 0.6179 + 212OCO C1 634 1.314 3.503 1.647 0.0466 -0.3932 -0.1715 + 212OCO C2 635 1.317 3.334 1.994 -0.2523 0.0391 0.3685 + 212OCO PC 636 1.540 3.198 2.274 0.0025 -0.0280 0.3531 + 213OCO C1 637 5.018 5.287 3.837 0.0826 -0.0389 0.0824 + 213OCO C2 638 4.806 5.070 3.580 -0.2292 0.1756 -0.0540 + 213OCO PC 639 4.464 4.995 3.537 -0.0583 0.4625 0.0972 + 214OCO C1 640 3.658 1.514 5.009 -0.2391 -0.1776 0.2820 + 214OCO C2 641 3.498 1.830 5.162 0.4239 -0.1796 0.3052 + 214OCO PC 642 3.498 2.023 5.453 0.2251 -0.0481 -0.0310 + 215OCO C1 643 0.956 0.587 4.321 0.0348 -0.4743 0.3630 + 215OCO C2 644 0.686 0.812 4.230 -0.0817 -0.2438 0.1728 + 215OCO PC 645 0.555 0.905 3.934 0.1344 -0.0879 -0.4088 + 216OCO C1 646 2.232 2.915 3.051 0.0214 -0.1696 0.2148 + 216OCO C2 647 2.215 2.735 3.373 0.0316 0.0662 0.2068 + 216OCO PC 648 2.010 2.588 3.602 -0.0739 0.1518 -0.5058 + 217OCO C1 649 3.201 5.029 4.297 -0.0472 0.1170 0.2665 + 217OCO C2 650 3.513 5.297 4.236 0.4207 0.0987 0.4792 + 217OCO PC 651 3.657 5.608 4.077 -0.0358 -0.2265 -0.0206 + 218OCO C1 652 3.378 3.381 2.014 -0.1688 -0.0400 0.0087 + 218OCO C2 653 3.342 3.043 1.837 -0.4080 -0.1790 -0.0880 + 218OCO PC 654 3.401 2.784 1.639 -0.2044 0.1570 0.1726 + 219OCO C1 655 5.502 2.609 0.018 0.3680 0.0262 0.2807 + 219OCO C2 656 5.734 2.493 0.311 -0.4495 0.1583 0.1167 + 219OCO PC 657 5.953 2.624 0.569 0.1218 -0.1924 -0.0297 + 220OCO C1 658 3.072 4.787 1.198 0.1134 0.2211 0.2090 + 220OCO C2 659 2.706 4.677 1.039 -0.0396 -0.0107 0.0391 + 220OCO PC 660 2.460 4.493 1.219 -0.1430 0.4984 0.0810 + 221OCO C1 661 0.007 6.008 3.233 0.3378 -0.1299 -0.1937 + 221OCO C2 662 -0.154 5.738 3.136 0.2554 0.0254 0.0032 + 221OCO PC 663 -0.211 5.451 3.272 0.1402 -0.0696 -0.1724 + 222OCO C1 664 3.046 5.494 0.645 -0.0040 -0.1303 0.2224 + 222OCO C2 665 2.857 5.770 0.526 -0.0178 -0.0140 0.4123 + 222OCO PC 666 2.789 6.096 0.544 0.3446 -0.1733 -0.0574 + 223OCO C1 667 1.880 1.368 3.518 0.4608 0.1296 0.0240 + 223OCO C2 668 1.852 1.025 3.323 0.0623 0.0109 -0.0688 + 223OCO PC 669 1.686 0.748 3.238 -0.1655 0.0719 0.0977 + 224OCO C1 670 0.597 0.305 1.278 -0.4094 0.6335 -0.0358 + 224OCO C2 671 0.724 0.324 1.605 -0.2606 -0.1025 0.1379 + 224OCO PC 672 0.642 0.345 1.934 -0.0835 0.1209 0.0353 + 225OCO C1 673 2.540 5.970 3.620 -0.0791 -0.1726 0.3499 + 225OCO C2 674 2.240 5.925 3.377 0.0263 -0.1269 -0.1248 + 225OCO PC 675 2.094 5.756 3.130 -0.3376 0.1306 0.1191 + 226OCO C1 676 0.427 5.994 3.968 -0.0065 -0.1795 0.0615 + 226OCO C2 677 0.220 5.724 4.166 0.0008 0.1039 -0.0888 + 226OCO PC 678 0.145 5.415 4.221 0.0510 0.2521 -0.2519 + 227OCO C1 679 0.940 5.044 3.745 0.1201 -0.0687 -0.0042 + 227OCO C2 680 0.654 5.238 3.553 -0.4151 -0.1941 0.0106 + 227OCO PC 681 0.640 5.467 3.302 0.1796 -0.3631 -0.2069 + 228OCO C1 682 1.449 3.798 1.910 0.1023 -0.1040 -0.0168 + 228OCO C2 683 1.812 3.698 1.822 0.0407 0.1607 -0.1152 + 228OCO PC 684 2.095 3.753 1.632 -0.0080 0.0763 0.0492 + 229OCO C1 685 3.094 5.397 1.204 -0.2636 0.0514 0.2409 + 229OCO C2 686 2.773 5.481 1.303 0.3798 0.0149 -0.0955 + 229OCO PC 687 2.435 5.499 1.241 0.0290 0.1659 0.2100 + 230OCO C1 688 3.351 0.483 0.308 -0.0925 -0.1879 -0.6154 + 230OCO C2 689 2.986 0.485 0.396 -0.1837 -0.0267 -0.0960 + 230OCO PC 690 2.724 0.533 0.598 -0.0647 0.3617 -0.2736 + 231OCO C1 691 5.377 0.688 1.205 -0.0294 -0.0608 0.2005 + 231OCO C2 692 5.362 0.286 1.099 -0.1333 -0.2228 0.1871 + 231OCO PC 693 5.202 -0.001 0.951 -0.1197 -0.2261 -0.2515 + 232OCO C1 694 4.234 5.271 4.895 0.1561 0.2112 -0.1889 + 232OCO C2 695 4.003 5.464 4.588 0.1022 -0.1292 -0.0181 + 232OCO PC 696 4.076 5.676 4.332 -0.0264 -0.0445 -0.0343 + 233OCO C1 697 3.478 2.381 2.807 -0.3219 0.1129 -0.0980 + 233OCO C2 698 3.744 2.333 2.530 -0.2199 0.0193 -0.0518 + 233OCO PC 699 3.972 2.518 2.370 0.1892 -0.0237 -0.2987 + 234OCO C1 700 2.080 4.993 0.823 0.1280 0.2216 0.5263 + 234OCO C2 701 2.289 4.653 0.813 0.5085 0.1089 -0.0158 + 234OCO PC 702 2.544 4.403 0.702 -0.1762 -0.1609 -0.3753 + 235OCO C1 703 3.957 0.322 4.337 -0.1003 -0.1070 0.1195 + 235OCO C2 704 4.025 0.253 4.718 -0.2784 -0.1060 -0.2202 + 235OCO PC 705 4.166 0.396 4.995 0.6783 0.0501 -0.1443 + 236OCO C1 706 1.183 5.265 0.967 0.2886 0.3284 -0.7838 + 236OCO C2 707 1.211 4.972 1.242 -0.4212 0.0057 -0.1174 + 236OCO PC 708 1.010 4.836 1.550 -0.4398 0.1156 -0.0376 + 237OCO C1 709 4.067 5.349 2.612 0.0942 0.1888 -0.3091 + 237OCO C2 710 4.210 5.247 2.308 -0.0299 -0.0264 -0.0456 + 237OCO PC 711 4.414 4.987 2.253 0.0922 0.1066 -0.3837 + 238OCO C1 712 2.795 2.570 4.906 -0.0535 0.0890 0.0088 + 238OCO C2 713 2.861 2.781 4.632 -0.0801 0.2899 -0.1317 + 238OCO PC 714 2.871 3.131 4.561 0.4749 0.1446 -0.0809 + 239OCO C1 715 0.936 3.226 1.360 -0.0516 -0.0767 0.1930 + 239OCO C2 716 0.946 3.320 0.980 -0.2635 -0.3590 -0.0429 + 239OCO PC 717 0.933 3.240 0.646 -0.2602 0.2780 0.0261 + 240OCO C1 718 5.642 1.270 4.726 0.4113 0.1063 0.5569 + 240OCO C2 719 5.292 1.137 4.646 0.1254 0.2144 -0.1682 + 240OCO PC 720 5.070 0.981 4.454 -0.0158 0.2376 0.1084 + 241OCO C1 721 4.708 5.950 4.167 0.1436 -0.1446 -0.5033 + 241OCO C2 722 4.560 5.618 4.162 0.0998 -0.1667 0.2980 + 241OCO PC 723 4.383 5.356 4.336 0.3220 -0.1168 0.3916 + 242OCO C1 724 4.299 3.809 1.411 -0.0381 -0.0956 -0.2872 + 242OCO C2 725 4.558 3.694 1.678 -0.0995 0.0398 -0.2166 + 242OCO PC 726 4.825 3.570 1.869 -0.1980 -0.0136 0.1836 + 243OCO C1 727 1.323 1.231 2.869 -0.3637 -0.0340 0.2342 + 243OCO C2 728 1.092 1.037 3.058 -0.0615 -0.0351 0.2967 + 243OCO PC 729 0.945 0.764 3.101 -0.1062 0.0173 0.3051 + 244OCO C1 730 3.662 5.024 3.616 -0.4166 0.0770 0.2774 + 244OCO C2 731 3.540 5.386 3.622 0.1381 0.5544 0.0368 + 244OCO PC 732 3.356 5.658 3.656 -0.4137 -0.1134 -0.1283 + 245OCO C1 733 3.036 0.445 1.862 -0.0104 -0.0120 -0.1591 + 245OCO C2 734 2.869 0.130 1.669 0.1303 -0.0359 0.1772 + 245OCO PC 735 2.904 -0.238 1.533 0.1413 -0.4050 0.0401 + 246OCO C1 736 5.425 4.339 2.005 -0.0914 -0.0056 -0.0688 + 246OCO C2 737 5.441 4.139 2.305 -0.0746 -0.5256 -0.0143 + 246OCO PC 738 5.327 3.891 2.469 0.2862 -0.2116 0.3062 + 247OCO C1 739 2.107 3.331 0.010 -0.1755 -0.1044 -0.1881 + 247OCO C2 740 2.328 3.340 -0.343 0.3457 0.1820 0.0046 + 247OCO PC 741 2.534 3.477 -0.570 -0.0772 0.0505 0.2467 + 248OCO C1 742 5.108 5.900 4.774 0.2868 0.1349 0.0152 + 248OCO C2 743 4.786 5.775 4.595 0.1652 0.1138 0.0689 + 248OCO PC 744 4.485 5.702 4.652 -0.0047 0.0661 0.0022 + 249OCO C1 745 5.895 3.910 4.591 -0.2461 -0.3736 0.3029 + 249OCO C2 746 5.948 4.221 4.784 0.0426 0.1220 0.0933 + 249OCO PC 747 6.082 4.297 5.093 0.0886 0.0529 0.1206 + 250OCO C1 748 5.479 2.595 0.692 -0.0348 -0.0958 -0.2361 + 250OCO C2 749 5.254 2.301 0.545 -0.1395 0.2930 0.2602 + 250OCO PC 750 5.217 1.945 0.647 0.2410 -0.3199 0.0106 + 251OCO C1 751 0.989 2.993 4.378 0.1687 0.0477 -0.1744 + 251OCO C2 752 0.933 2.610 4.334 0.0879 0.2459 -0.1066 + 251OCO PC 753 0.709 2.411 4.164 -0.0689 -0.2461 0.1242 + 252OCO C1 754 3.059 5.550 1.805 -0.0911 -0.2965 -0.2273 + 252OCO C2 755 2.661 5.636 1.837 -0.3010 0.1248 0.5068 + 252OCO PC 756 2.359 5.515 1.904 0.1290 -0.2968 -0.0263 + 253OCO C1 757 3.028 2.599 2.046 -0.4809 0.0888 -0.1193 + 253OCO C2 758 3.423 2.617 2.096 0.1858 0.0130 -0.1487 + 253OCO PC 759 3.748 2.733 2.023 0.1064 -0.1271 -0.3515 + 254OCO C1 760 1.106 4.761 0.246 0.0275 -0.0836 0.2296 + 254OCO C2 761 1.091 4.848 -0.109 -0.1769 0.0963 0.0418 + 254OCO PC 762 1.021 5.091 -0.363 -0.0121 0.1086 -0.0620 + 255OCO C1 763 1.785 5.524 1.709 0.1379 -0.1959 -0.1930 + 255OCO C2 764 1.942 5.369 2.083 0.3587 -0.1884 0.2347 + 255OCO PC 765 1.948 5.041 2.212 0.3585 0.2391 0.1615 + 256OCO C1 766 1.558 5.514 3.885 0.0413 -0.0202 0.4020 + 256OCO C2 767 1.194 5.324 3.889 0.1045 -0.3245 0.4142 + 256OCO PC 768 0.952 5.218 4.143 0.1943 -0.0124 0.2148 + 257OCO C1 769 3.421 5.706 4.558 -0.0294 0.2009 0.0113 + 257OCO C2 770 3.504 5.976 4.843 -0.4148 0.0142 0.0261 + 257OCO PC 771 3.405 6.272 4.978 0.2943 0.0636 -0.3028 + 258OCO C1 772 2.038 4.624 2.018 -0.2477 0.2787 0.1961 + 258OCO C2 773 2.347 4.400 2.055 -0.2349 0.2090 -0.2938 + 258OCO PC 774 2.615 4.309 1.857 0.2440 -0.2558 0.3762 + 259OCO C1 775 0.426 2.634 3.545 -0.0047 0.0388 -0.2749 + 259OCO C2 776 0.370 3.004 3.429 0.0211 0.2418 -0.1482 + 259OCO PC 777 0.174 3.286 3.368 -0.1945 0.4105 0.2968 + 260OCO C1 778 2.934 2.219 4.126 0.2025 0.0823 0.0558 + 260OCO C2 779 3.258 2.322 4.345 -0.0233 -0.2006 0.0641 + 260OCO PC 780 3.598 2.473 4.332 -0.3385 -0.2983 -0.2526 + 261OCO C1 781 1.777 1.110 2.856 0.0758 -0.2855 -0.0561 + 261OCO C2 782 1.960 0.777 2.781 0.2984 0.1274 0.1963 + 261OCO PC 783 2.137 0.493 2.886 -0.0117 -0.3677 0.0711 + 262OCO C1 784 4.313 3.194 0.911 0.0661 0.3040 0.0857 + 262OCO C2 785 4.329 3.436 0.657 -0.6623 0.2074 0.0265 + 262OCO PC 786 4.298 3.441 0.317 -0.4387 0.2997 0.1581 + 263OCO C1 787 5.265 5.505 2.243 -0.0461 -0.2218 0.1727 + 263OCO C2 788 5.064 5.477 2.551 -0.2256 0.1432 -0.0509 + 263OCO PC 789 4.916 5.481 2.916 -0.0381 0.3219 0.0899 + 264OCO C1 790 5.621 3.512 2.940 0.2176 -0.1533 -0.3263 + 264OCO C2 791 5.872 3.247 2.917 -0.1081 -0.1282 0.1473 + 264OCO PC 792 6.088 3.059 3.056 -0.2610 0.2121 0.3234 + 265OCO C1 793 5.811 3.368 1.852 0.1826 0.1184 -0.2571 + 265OCO C2 794 6.136 3.256 1.805 0.1492 -0.4765 0.1544 + 265OCO PC 795 6.275 3.105 1.548 -0.0550 0.0566 0.0014 + 266OCO C1 796 0.917 3.876 1.637 -0.0026 0.2502 -0.1141 + 266OCO C2 797 1.004 3.712 1.301 0.1722 0.0646 0.1167 + 266OCO PC 798 1.300 3.666 1.120 -0.0799 -0.1806 -0.0947 + 267OCO C1 799 1.332 4.125 1.369 -0.3395 0.1986 0.0570 + 267OCO C2 800 1.563 3.832 1.461 0.2930 -0.0232 -0.1657 + 267OCO PC 801 1.781 3.616 1.288 -0.1303 -0.3189 0.3565 + 268OCO C1 802 3.353 4.591 3.688 0.3353 -0.1849 -0.1916 + 268OCO C2 803 3.219 4.921 3.751 0.2537 -0.0518 0.1338 + 268OCO PC 804 3.235 5.196 3.927 0.1807 -0.2450 0.2954 + 269OCO C1 805 0.066 5.526 1.558 -0.1690 0.0826 -0.0506 + 269OCO C2 806 0.213 5.465 1.933 0.1959 0.3143 0.1428 + 269OCO PC 807 0.218 5.257 2.211 -0.1694 0.2249 -0.0182 + 270OCO C1 808 5.136 4.252 1.606 -0.1079 -0.1763 0.3731 + 270OCO C2 809 4.821 4.460 1.498 -0.2571 -0.1228 0.3653 + 270OCO PC 810 4.509 4.378 1.367 0.1827 -0.1612 0.2541 + 271OCO C1 811 0.506 4.166 1.691 -0.0600 0.2392 0.2873 + 271OCO C2 812 0.563 4.028 1.363 0.0584 0.5042 0.5116 + 271OCO PC 813 0.500 3.728 1.154 -0.3375 -0.2012 0.0473 + 272OCO C1 814 3.364 3.830 0.823 0.0364 -0.0401 -0.0159 + 272OCO C2 815 3.764 3.799 0.771 -0.0947 0.0430 -0.2774 + 272OCO PC 816 4.011 3.822 0.536 -0.0033 -0.2987 -0.0769 + 273OCO C1 817 5.027 0.782 2.633 -0.1307 0.0838 -0.1629 + 273OCO C2 818 5.009 0.704 3.025 -0.2640 0.1974 0.1828 + 273OCO PC 819 5.102 0.774 3.343 -0.4662 0.1147 -0.0117 + 274OCO C1 820 4.176 3.626 3.775 0.1628 0.2006 -0.4251 + 274OCO C2 821 4.325 3.269 3.761 -0.2839 -0.3668 0.1032 + 274OCO PC 822 4.359 2.922 3.745 -0.2940 0.4380 0.1567 + 275OCO C1 823 1.484 1.683 2.261 0.0418 0.0960 0.0777 + 275OCO C2 824 1.229 1.616 2.517 -0.5355 0.1762 -0.0634 + 275OCO PC 825 0.886 1.615 2.571 0.3034 -0.2063 0.0475 + 276OCO C1 826 1.912 5.357 4.215 0.0852 -0.1415 -0.1341 + 276OCO C2 827 2.260 5.422 4.066 0.1063 0.3463 0.3607 + 276OCO PC 828 2.478 5.593 3.877 -0.1350 0.2302 0.0914 + 277OCO C1 829 0.207 4.793 3.091 0.2710 0.3311 -0.0222 + 277OCO C2 830 -0.075 5.070 3.061 -0.3169 0.1210 -0.0785 + 277OCO PC 831 -0.401 5.158 2.933 0.0012 -0.4823 -0.2741 + 278OCO C1 832 1.698 0.451 0.060 -0.0989 -0.1488 -0.0453 + 278OCO C2 833 1.499 0.461 0.403 0.1844 0.3701 -0.0447 + 278OCO PC 834 1.188 0.522 0.548 -0.1042 0.0641 0.3189 + 279OCO C1 835 0.450 2.140 0.661 0.1242 -0.0164 0.0932 + 279OCO C2 836 0.357 2.414 0.925 0.0300 -0.0283 -0.1618 + 279OCO PC 837 0.252 2.475 1.201 0.0368 -0.1175 0.0103 + 280OCO C1 838 0.283 0.600 4.055 0.0050 0.0896 0.2022 + 280OCO C2 839 0.274 0.417 4.409 -0.3328 0.2492 0.0967 + 280OCO PC 840 0.414 0.457 4.693 -0.2965 0.1842 -0.0724 + 281OCO C1 841 4.487 5.606 0.017 -0.1083 -0.0088 0.0541 + 281OCO C2 842 4.771 5.874 0.094 0.0026 0.1831 -0.3082 + 281OCO PC 843 4.966 5.998 0.296 -0.1246 -0.0138 0.1481 + 282OCO C1 844 2.455 5.080 4.283 0.1912 -0.3047 -0.1785 + 282OCO C2 845 2.713 4.964 4.522 0.2182 -0.0441 -0.2350 + 282OCO PC 846 2.690 4.693 4.739 -0.3222 -0.1151 0.2317 + 283OCO C1 847 0.762 4.449 2.611 -0.0447 0.3631 -0.2176 + 283OCO C2 848 0.877 4.588 2.254 0.1597 0.0830 0.5038 + 283OCO PC 849 1.048 4.786 2.012 -0.0805 -0.1292 0.4089 + 284OCO C1 850 2.838 5.325 0.264 -0.2170 -0.2648 0.3273 + 284OCO C2 851 2.564 5.451 0.458 -0.5639 0.3308 -0.2652 + 284OCO PC 852 2.364 5.305 0.651 0.0719 -0.2821 0.3165 + 285OCO C1 853 0.416 1.550 2.442 0.1585 -0.3999 -0.3681 + 285OCO C2 854 0.180 1.289 2.616 -0.1257 0.1047 0.0847 + 285OCO PC 855 0.265 1.013 2.687 0.0847 0.1133 0.1609 + 286OCO C1 856 1.552 2.839 0.431 -0.0540 0.1738 -0.0208 + 286OCO C2 857 1.249 2.912 0.685 0.1111 -0.1090 0.3871 + 286OCO PC 858 0.944 2.862 0.933 0.2618 0.0252 0.2695 + 287OCO C1 859 0.545 1.656 1.022 0.0071 0.2946 -0.0580 + 287OCO C2 860 0.715 1.543 1.362 0.0653 -0.0730 -0.4020 + 287OCO PC 861 0.760 1.335 1.620 -0.1110 -0.1712 -0.3029 + 288OCO C1 862 5.537 4.142 0.753 -0.0085 0.0634 -0.0402 + 288OCO C2 863 5.606 3.862 1.026 0.0443 -0.3216 0.1226 + 288OCO PC 864 5.505 3.531 1.211 -0.0378 0.0781 -0.4152 + 289OCO C1 865 1.111 2.406 1.975 -0.1903 -0.2308 0.0546 + 289OCO C2 866 1.157 2.132 2.199 -0.1219 -0.0581 0.1196 + 289OCO PC 867 1.068 2.005 2.492 -0.1567 0.0426 0.1496 + 290OCO C1 868 1.847 4.764 0.163 -0.1924 -0.0477 0.1244 + 290OCO C2 869 2.110 5.018 0.029 -0.1205 -0.2342 0.2138 + 290OCO PC 870 2.303 5.267 0.147 -0.3101 -0.0390 -0.3651 + 291OCO C1 871 1.665 1.514 1.089 0.2343 0.2521 0.0851 + 291OCO C2 872 1.433 1.788 0.954 0.1039 -0.0860 -0.3298 + 291OCO PC 873 1.389 2.069 0.738 -0.1309 0.1634 -0.2050 + 292OCO C1 874 1.051 1.579 0.810 -0.2340 -0.2438 0.1549 + 292OCO C2 875 1.116 1.289 0.541 -0.2804 -0.1483 -0.4051 + 292OCO PC 876 1.225 1.267 0.244 -0.1492 0.1466 -0.1466 + 293OCO C1 877 2.680 5.090 1.028 -0.4268 0.1047 0.0479 + 293OCO C2 878 2.945 5.033 0.753 -0.2086 0.1769 0.0802 + 293OCO PC 879 3.010 4.972 0.461 0.0036 0.0138 0.0062 + 294OCO C1 880 4.805 1.216 3.579 0.1866 -0.3101 0.1185 + 294OCO C2 881 4.851 1.256 3.970 0.7334 0.1588 0.1352 + 294OCO PC 882 4.612 1.323 4.154 0.1041 0.4051 0.0905 + 295OCO C1 883 0.304 2.680 1.514 0.0819 0.1120 -0.0112 + 295OCO C2 884 0.112 2.467 1.758 0.1259 0.1960 -0.4008 + 295OCO PC 885 -0.226 2.400 1.874 0.0211 -0.0677 -0.1867 + 296OCO C1 886 1.848 0.034 2.337 0.0040 -0.3140 0.3274 + 296OCO C2 887 2.077 0.130 2.648 0.1233 0.2688 -0.1117 + 296OCO PC 888 2.365 -0.004 2.801 -0.0262 -0.0359 0.2729 + 297OCO C1 889 5.069 0.191 1.684 -0.0830 0.2591 -0.0256 + 297OCO C2 890 5.435 0.282 1.512 0.1087 0.0343 0.1086 + 297OCO PC 891 5.660 0.470 1.600 0.0769 -0.2370 -0.0501 + 298OCO C1 892 5.264 4.809 2.213 0.2276 0.0489 0.0124 + 298OCO C2 893 5.519 5.106 2.183 -0.0759 -0.0281 -0.1822 + 298OCO PC 894 5.792 5.153 1.951 -0.3670 0.0127 0.1110 + 299OCO C1 895 5.779 4.807 3.661 0.4541 -0.1015 -0.2500 + 299OCO C2 896 5.730 4.994 3.964 -0.0559 -0.1224 -0.1232 + 299OCO PC 897 5.832 4.911 4.323 -0.3202 0.0640 -0.0573 + 300OCO C1 898 0.672 2.581 0.070 -0.1630 -0.0463 0.2560 + 300OCO C2 899 0.397 2.360 -0.125 0.4987 0.1365 0.5523 + 300OCO PC 900 0.375 2.203 -0.460 -0.0772 0.0115 -0.1514 + 301OCO C1 901 0.082 1.251 3.026 0.1991 -0.1690 -0.0144 + 301OCO C2 902 -0.147 1.450 2.805 0.0717 0.0216 0.1154 + 301OCO PC 903 -0.334 1.811 2.823 -0.0281 0.1292 -0.1563 + 302OCO C1 904 2.816 2.858 3.191 0.5298 0.2596 0.0118 + 302OCO C2 905 2.810 2.526 3.398 0.0402 0.0448 0.1213 + 302OCO PC 906 2.921 2.430 3.745 -0.1112 0.3618 0.1698 + 303OCO C1 907 4.423 2.688 4.884 0.1090 -0.1473 0.0746 + 303OCO C2 908 4.696 2.674 5.144 -0.2284 0.1176 0.1558 + 303OCO PC 909 4.749 2.790 5.479 0.1236 0.3995 -0.4166 + 304OCO C1 910 2.349 0.683 4.152 -0.3325 -0.1165 -0.0390 + 304OCO C2 911 2.029 0.695 4.039 -0.2180 -0.0980 0.3674 + 304OCO PC 912 1.826 0.715 3.735 -0.2060 0.0921 0.2783 + 305OCO C1 913 2.434 1.465 0.122 0.2012 0.0076 -0.0791 + 305OCO C2 914 2.522 1.611 -0.207 -0.1046 -0.1733 -0.1228 + 305OCO PC 915 2.667 1.673 -0.528 -0.2283 -0.1057 -0.0208 + 306OCO C1 916 1.866 4.446 1.141 -0.4322 -0.0424 0.3014 + 306OCO C2 917 2.100 4.714 1.184 -0.0205 -0.1639 -0.1370 + 306OCO PC 918 2.246 5.011 1.273 0.3885 -0.0575 0.0138 + 307OCO C1 919 5.724 0.388 4.366 0.4997 -0.1910 -0.3592 + 307OCO C2 920 5.918 0.484 4.674 0.0199 0.4068 0.3203 + 307OCO PC 921 6.076 0.310 4.926 -0.0439 0.2534 0.0197 + 308OCO C1 922 1.793 2.403 4.801 0.5087 0.0603 -0.2228 + 308OCO C2 923 1.785 2.446 5.173 0.3197 0.1382 -0.1301 + 308OCO PC 924 1.890 2.469 5.510 0.1772 0.0791 0.0751 + 309OCO C1 925 0.724 2.856 4.750 -0.0182 0.0119 0.0250 + 309OCO C2 926 0.625 3.233 4.838 0.2138 -0.0811 0.3048 + 309OCO PC 927 0.656 3.589 4.884 0.1195 -0.0448 -0.0529 + 310OCO C1 928 3.438 5.399 3.163 -0.1905 -0.0528 -0.0230 + 310OCO C2 929 3.145 5.465 3.400 -0.1142 -0.1994 -0.2489 + 310OCO PC 930 2.887 5.408 3.653 -0.4667 -0.0595 -0.0938 + 311OCO C1 931 0.694 1.234 2.564 0.1393 -0.1435 -0.0409 + 311OCO C2 932 0.592 0.975 2.323 0.1093 0.0076 -0.0778 + 311OCO PC 933 0.331 0.736 2.336 0.1749 -0.1898 0.2980 + 312OCO C1 934 0.877 2.753 0.399 0.1928 0.1143 -0.1262 + 312OCO C2 935 0.728 3.049 0.302 0.4252 0.0652 0.0277 + 312OCO PC 936 0.770 3.363 0.297 -0.0641 -0.3831 -0.0472 + 313OCO C1 937 3.882 3.923 1.931 0.3448 -0.0416 -0.2840 + 313OCO C2 938 3.765 4.094 1.598 -0.1418 -0.2613 -0.1117 + 313OCO PC 939 3.678 4.378 1.471 -0.0346 -0.2626 -0.1145 + 314OCO C1 940 5.540 5.275 0.741 0.2214 -0.3411 -0.1023 + 314OCO C2 941 5.588 5.635 0.878 0.2606 0.1341 0.0932 + 314OCO PC 942 5.700 5.949 0.894 0.1019 -0.0083 0.0212 + 315OCO C1 943 1.547 5.174 2.503 -0.1965 0.1883 0.2898 + 315OCO C2 944 1.336 5.463 2.616 0.0704 0.1076 -0.4248 + 315OCO PC 945 1.008 5.577 2.717 0.0968 -0.0044 -0.2860 + 316OCO C1 946 5.349 5.102 2.575 -0.4259 -0.0067 -0.0927 + 316OCO C2 947 5.311 5.343 2.837 0.4230 -0.1329 -0.3443 + 316OCO PC 948 5.243 5.276 3.140 0.0995 -0.3037 -0.1379 + 317OCO C1 949 2.013 0.810 0.759 0.2593 0.2936 0.5202 + 317OCO C2 950 2.166 0.540 0.935 -0.2923 0.0364 0.1992 + 317OCO PC 951 2.472 0.453 0.918 -0.1769 0.3331 -0.2921 + 318OCO C1 952 4.507 4.235 0.629 -0.3582 0.0208 0.1308 + 318OCO C2 953 4.727 4.603 0.690 0.1099 0.0717 0.1538 + 318OCO PC 954 5.052 4.731 0.821 0.1206 -0.3349 0.0049 + 319OCO C1 955 1.278 4.474 3.377 -0.0448 0.2476 0.0214 + 319OCO C2 956 1.259 4.503 2.964 -0.5663 -0.3801 -0.1207 + 319OCO PC 957 1.257 4.432 2.634 -0.1644 0.4061 -0.1086 + 320OCO C1 958 4.413 5.363 1.346 0.3663 -0.1173 -0.0213 + 320OCO C2 959 4.486 5.023 1.515 0.1847 0.0772 -0.3685 + 320OCO PC 960 4.394 4.718 1.607 -0.0900 0.0823 0.0187 + 321OCO C1 961 3.120 1.091 3.019 0.1838 -0.0654 -0.1807 + 321OCO C2 962 2.841 0.875 2.914 -0.0761 -0.5743 0.1762 + 321OCO PC 963 2.580 0.695 2.785 -0.0902 0.5112 -0.4709 + 322OCO C1 964 2.516 4.886 0.475 0.2511 -0.1437 -0.1140 + 322OCO C2 965 2.135 4.725 0.446 -0.1573 0.3170 -0.0821 + 322OCO PC 966 1.810 4.777 0.549 -0.0054 -0.4539 0.0375 + 323OCO C1 967 5.138 4.671 3.783 -0.1616 0.0019 -0.2313 + 323OCO C2 968 5.263 4.926 3.546 -0.0888 -0.0299 0.4565 + 323OCO PC 969 5.535 5.119 3.393 0.1396 -0.1951 -0.0613 + 324OCO C1 970 1.763 4.610 3.955 -0.1098 -0.0518 0.0481 + 324OCO C2 971 1.439 4.402 3.887 0.0885 -0.1487 -0.1010 + 324OCO PC 972 1.230 4.126 3.980 0.2389 0.2009 0.2916 + 325OCO C1 973 3.952 3.441 1.010 -0.0816 0.3070 0.0684 + 325OCO C2 974 3.904 3.207 0.738 -0.1173 -0.2255 0.1094 + 325OCO PC 975 3.897 3.041 0.411 0.0207 0.0360 -0.1720 + 326OCO C1 976 3.522 4.406 4.891 -0.1513 -0.1557 0.2147 + 326OCO C2 977 3.887 4.280 4.859 -0.4931 -0.0049 0.0416 + 326OCO PC 978 4.038 4.015 5.000 0.0514 -0.1183 -0.1636 + 327OCO C1 979 1.252 1.265 4.836 -0.2800 -0.2798 -0.1561 + 327OCO C2 980 1.142 0.938 4.951 -0.0992 0.0793 -0.4371 + 327OCO PC 981 1.132 0.703 5.214 0.5221 -0.4044 -0.1006 + 328OCO C1 982 2.179 1.018 1.279 -0.0645 -0.1576 -0.1754 + 328OCO C2 983 2.471 0.837 1.291 -0.1026 -0.1624 0.0444 + 328OCO PC 984 2.792 0.910 1.146 0.0668 0.2311 -0.2207 + 329OCO C1 985 4.250 3.545 4.240 0.0703 -0.2213 0.2834 + 329OCO C2 986 3.843 3.600 4.193 -0.0251 0.0796 0.1707 + 329OCO PC 987 3.509 3.455 4.264 -0.2821 0.4076 -0.0223 + 330OCO C1 988 5.472 5.696 3.437 0.3057 0.1132 0.3129 + 330OCO C2 989 5.181 5.850 3.227 0.2914 -0.0228 0.1430 + 330OCO PC 990 5.075 5.934 2.878 0.1073 -0.1427 0.2800 + 331OCO C1 991 0.300 3.414 0.487 -0.0911 0.0606 0.1535 + 331OCO C2 992 0.325 3.160 0.203 0.0115 -0.0392 0.2835 + 331OCO PC 993 0.215 2.959 -0.067 -0.0165 0.0491 0.1304 + 332OCO C1 994 1.083 2.075 5.029 0.2974 0.1581 -0.0030 + 332OCO C2 995 0.719 2.032 4.854 0.0174 0.0629 0.2622 + 332OCO PC 996 0.514 1.763 4.725 0.1794 0.1626 0.6114 + 333OCO C1 997 0.095 2.996 2.627 0.1342 -0.0311 0.1361 + 333OCO C2 998 0.154 2.794 2.274 0.3650 -0.0149 -0.2766 + 333OCO PC 999 0.213 2.817 1.929 0.0580 0.1426 0.0498 + 334OCO C1 1000 3.199 2.110 2.252 -0.3179 -0.0271 0.1426 + 334OCO C2 1001 3.096 2.283 2.586 0.2940 0.1104 -0.3264 + 334OCO PC 1002 3.016 2.572 2.754 -0.1918 0.3386 -0.2564 + 335OCO C1 1003 1.357 5.956 3.211 0.4197 0.0869 0.2377 + 335OCO C2 1004 1.050 5.874 3.488 0.4308 0.3429 0.0006 + 335OCO PC 1005 0.706 5.922 3.530 -0.2377 0.1218 -0.0702 + 336OCO C1 1006 5.610 2.087 0.433 0.0992 -0.3816 -0.0966 + 336OCO C2 1007 5.709 2.258 0.740 -0.0756 -0.2909 -0.1808 + 336OCO PC 1008 6.019 2.388 0.912 0.1701 0.5103 0.2058 + 337OCO C1 1009 4.891 3.801 4.700 0.2881 -0.4035 0.0347 + 337OCO C2 1010 4.699 3.493 4.535 0.2101 -0.3428 -0.1022 + 337OCO PC 1011 4.647 3.381 4.219 -0.2347 -0.3786 -0.0342 + 338OCO C1 1012 4.178 4.215 3.634 0.0855 -0.1376 0.1134 + 338OCO C2 1013 4.461 4.424 3.518 -0.1851 -0.3147 -0.3082 + 338OCO PC 1014 4.721 4.637 3.600 0.1676 0.1646 0.0780 + 339OCO C1 1015 5.167 2.100 4.253 0.1847 0.2317 -0.2004 + 339OCO C2 1016 4.993 2.154 4.607 -0.2355 -0.0622 0.1469 + 339OCO PC 1017 4.915 2.449 4.773 0.3285 -0.0964 -0.0184 + 340OCO C1 1018 4.939 5.847 1.229 -0.2896 0.1674 0.0560 + 340OCO C2 1019 5.158 5.643 0.926 0.2607 0.1514 0.1036 + 340OCO PC 1020 5.251 5.710 0.572 0.2569 0.0627 -0.3910 + 341OCO C1 1021 1.938 4.482 2.526 0.1222 0.2546 -0.0736 + 341OCO C2 1022 2.249 4.659 2.400 -0.3118 -0.1286 -0.0802 + 341OCO PC 1023 2.574 4.726 2.366 -0.3366 -0.0152 -0.1030 + 342OCO C1 1024 1.610 3.989 3.649 0.1835 -0.1073 -0.3403 + 342OCO C2 1025 1.564 3.888 4.018 0.2570 -0.0960 0.2041 + 342OCO PC 1026 1.318 3.881 4.330 0.4435 0.0599 0.3361 + 343OCO C1 1027 0.639 1.124 0.678 0.0410 -0.0119 0.1815 + 343OCO C2 1028 0.380 1.233 0.962 -0.1970 -0.2079 -0.0527 + 343OCO PC 1029 0.112 1.345 1.160 -0.1652 -0.3921 -0.1694 + 344OCO C1 1030 3.895 5.656 0.466 -0.2358 0.3697 -0.0513 + 344OCO C2 1031 3.884 5.310 0.249 -0.0078 -0.2989 -0.2635 + 344OCO PC 1032 3.860 5.070 0.030 0.2536 -0.0576 0.0888 + 345OCO C1 1033 5.717 0.943 0.029 0.0634 -0.4185 0.2435 + 345OCO C2 1034 6.055 0.755 0.085 0.1014 0.4532 0.2738 + 345OCO PC 1035 6.338 0.852 -0.077 -0.0661 -0.2893 0.0477 + 346OCO C1 1036 5.180 0.333 2.060 0.0797 -0.4894 -0.3565 + 346OCO C2 1037 5.048 0.079 2.300 0.1468 -0.1870 0.4411 + 346OCO PC 1038 4.920 -0.211 2.461 -0.1264 0.3023 0.1193 + 347OCO C1 1039 3.053 0.470 3.769 -0.1274 -0.0577 0.0867 + 347OCO C2 1040 2.930 0.250 3.489 0.3786 0.2279 0.1123 + 347OCO PC 1041 3.032 0.152 3.158 0.0700 -0.1850 -0.1985 + 348OCO C1 1042 4.526 5.398 0.899 -0.2577 0.0428 0.1323 + 348OCO C2 1043 4.590 5.016 0.964 -0.3416 -0.1656 -0.2393 + 348OCO PC 1044 4.652 4.700 1.113 0.0344 -0.4197 0.0507 + 349OCO C1 1045 1.400 0.060 2.754 0.1845 0.0793 -0.0042 + 349OCO C2 1046 1.055 -0.015 2.936 -0.2903 -0.0912 0.0957 + 349OCO PC 1047 0.869 -0.233 3.096 -0.0687 0.3425 -0.2471 + 350OCO C1 1048 0.146 0.913 0.602 0.2324 -0.2682 -0.0754 + 350OCO C2 1049 0.455 0.857 0.373 -0.2485 -0.2209 0.1261 + 350OCO PC 1050 0.667 0.657 0.128 0.2683 -0.0064 -0.2548 + 351OCO C1 1051 5.108 3.723 1.152 -0.0197 0.0718 -0.0981 + 351OCO C2 1052 5.086 3.364 1.330 -0.0106 -0.4083 -0.1409 + 351OCO PC 1053 5.217 3.093 1.254 -0.3126 0.2723 -0.1687 + 352OCO C1 1054 0.092 4.921 0.931 -0.2220 -0.0329 -0.0209 + 352OCO C2 1055 0.221 5.179 1.204 0.1275 -0.3207 -0.0085 + 352OCO PC 1056 0.410 5.175 1.514 -0.1908 -0.0807 0.1196 + 353OCO C1 1057 0.721 0.250 4.981 -0.4659 -0.0929 -0.2279 + 353OCO C2 1058 1.024 0.410 4.869 0.0404 0.0632 0.0066 + 353OCO PC 1059 1.336 0.534 4.799 -0.0585 -0.1278 0.1813 + 354OCO C1 1060 4.820 1.941 2.000 -0.0493 0.1745 0.2852 + 354OCO C2 1061 4.622 2.238 1.820 -0.0487 -0.1495 -0.0772 + 354OCO PC 1062 4.344 2.431 1.763 0.2376 -0.0111 0.1458 + 355OCO C1 1063 5.337 3.499 3.929 0.0054 0.0396 0.1190 + 355OCO C2 1064 5.487 3.140 4.075 0.1696 -0.0089 -0.2800 + 355OCO PC 1065 5.492 2.885 4.316 -0.3806 -0.0281 0.0100 + 356OCO C1 1066 1.973 4.093 3.874 0.0368 0.3086 -0.0979 + 356OCO C2 1067 2.039 3.777 4.001 0.2193 -0.0934 0.1483 + 356OCO PC 1068 2.270 3.536 4.066 0.1330 -0.0063 0.0260 + 357OCO C1 1069 5.867 5.334 1.002 -0.2932 -0.4243 0.0235 + 357OCO C2 1070 6.020 5.620 0.765 -0.0341 -0.1074 -0.3030 + 357OCO PC 1071 6.088 5.940 0.614 -0.1299 0.0451 0.0697 + 358OCO C1 1072 6.031 1.142 1.785 -0.2481 0.2118 0.4593 + 358OCO C2 1073 5.831 1.297 1.467 -0.2587 -0.1795 -0.0866 + 358OCO PC 1074 5.469 1.474 1.451 -0.0990 -0.1955 -0.3203 + 359OCO C1 1075 4.902 0.228 4.993 0.4583 -0.2241 -0.2150 + 359OCO C2 1076 4.583 0.371 5.126 -0.0731 -0.1694 -0.3840 + 359OCO PC 1077 4.404 0.642 5.349 -0.2646 -0.0983 0.4036 + 360OCO C1 1078 1.523 1.286 2.456 -0.1841 -0.0110 0.3693 + 360OCO C2 1079 1.187 1.171 2.496 -0.1085 0.4483 0.0913 + 360OCO PC 1080 0.950 0.853 2.500 0.1505 0.0632 0.2096 + 361OCO C1 1081 3.456 3.048 0.208 0.1426 0.0665 0.0575 + 361OCO C2 1082 3.420 2.762 -0.045 -0.1947 -0.0486 -0.1267 + 361OCO PC 1083 3.249 2.544 -0.196 -0.1953 0.0470 0.1742 + 362OCO C1 1084 5.662 0.343 0.731 -0.2197 0.2761 0.0847 + 362OCO C2 1085 5.525 0.069 0.452 -0.1583 -0.1710 -0.1201 + 362OCO PC 1086 5.397 0.007 0.155 0.2130 0.1011 0.0323 + 363OCO C1 1087 1.198 3.136 2.946 0.4495 -0.2161 0.1769 + 363OCO C2 1088 1.341 2.964 2.613 -0.0324 0.2234 0.0994 + 363OCO PC 1089 1.464 2.654 2.463 -0.0853 0.1738 0.1617 + 364OCO C1 1090 0.318 2.038 2.596 -0.1006 -0.1409 0.1407 + 364OCO C2 1091 0.078 1.860 2.467 -0.2325 -0.0139 -0.1887 + 364OCO PC 1092 0.031 1.676 2.212 -0.2317 -0.0216 -0.5978 + 365OCO C1 1093 4.297 3.345 2.978 0.1430 0.0205 -0.3659 + 365OCO C2 1094 4.269 3.580 2.655 0.1127 0.2299 0.5852 + 365OCO PC 1095 4.070 3.739 2.354 -0.2372 0.2466 -0.1929 + 366OCO C1 1096 0.150 3.733 4.166 -0.0405 -0.0880 0.1113 + 366OCO C2 1097 0.417 3.965 3.995 0.2091 -0.0673 0.1595 + 366OCO PC 1098 0.377 4.282 3.940 0.0977 -0.1183 -0.2521 + 367OCO C1 1099 4.427 0.402 3.132 0.1780 0.0691 -0.0694 + 367OCO C2 1100 4.057 0.280 3.237 0.2047 0.0535 0.0316 + 367OCO PC 1101 3.800 0.151 3.401 -0.1108 0.0114 0.1835 + 368OCO C1 1102 4.732 4.728 4.000 0.1756 0.0582 -0.1213 + 368OCO C2 1103 4.442 4.506 3.970 -0.3726 0.2738 0.3593 + 368OCO PC 1104 4.319 4.198 4.002 0.1223 -0.0731 -0.1039 + 369OCO C1 1105 5.370 0.616 4.149 -0.0634 0.0821 0.0179 + 369OCO C2 1106 5.324 0.989 4.118 -0.2740 0.2791 -0.2019 + 369OCO PC 1107 5.505 1.294 4.145 0.0702 -0.1753 0.0575 + 370OCO C1 1108 2.586 1.895 4.176 -0.1999 0.0638 0.4324 + 370OCO C2 1109 2.296 2.113 4.228 0.0591 0.1871 0.0538 + 370OCO PC 1110 2.009 2.215 4.062 0.0127 0.1224 0.1634 + 371OCO C1 1111 6.011 4.479 0.455 -0.0175 0.0120 0.2640 + 371OCO C2 1112 5.945 4.234 0.779 0.0368 -0.3695 0.0329 + 371OCO PC 1113 6.093 4.056 1.026 0.0836 0.3741 0.3421 + 372OCO C1 1114 1.476 5.888 4.205 0.1122 0.3782 0.0968 + 372OCO C2 1115 1.485 5.501 4.342 -0.2144 0.0482 -0.0888 + 372OCO PC 1116 1.465 5.151 4.233 -0.2727 0.1238 -0.0466 + 373OCO C1 1117 3.157 1.278 1.840 -0.0820 -0.0634 0.0723 + 373OCO C2 1118 2.965 0.954 1.810 0.0177 0.0502 -0.0453 + 373OCO PC 1119 2.631 0.777 1.784 -0.0063 -0.3099 0.2490 + 374OCO C1 1120 5.482 2.354 4.451 0.0878 0.0430 0.1328 + 374OCO C2 1121 5.557 2.148 4.083 -0.1997 -0.0301 0.0224 + 374OCO PC 1122 5.750 2.030 3.825 -0.0506 -0.3313 -0.1307 + 375OCO C1 1123 4.384 1.839 0.083 0.0576 -0.3720 -0.0304 + 375OCO C2 1124 4.348 2.223 0.283 -0.2042 0.0781 -0.0059 + 375OCO PC 1125 4.349 2.570 0.327 -0.2883 0.1476 -0.1100 + 376OCO C1 1126 5.298 1.153 2.665 0.2309 0.0176 0.1011 + 376OCO C2 1127 4.922 1.253 2.673 0.1743 0.0405 0.1369 + 376OCO PC 1128 4.674 1.495 2.625 -0.0405 -0.0228 -0.0852 + 377OCO C1 1129 2.519 4.927 1.981 -0.2558 0.0117 -0.0649 + 377OCO C2 1130 2.683 4.709 1.710 -0.0808 0.2892 0.3456 + 377OCO PC 1131 2.957 4.544 1.554 0.2348 0.1336 -0.1090 + 378OCO C1 1132 1.718 1.089 4.654 0.2552 -0.1334 0.2361 + 378OCO C2 1133 1.420 0.868 4.535 0.2567 -0.0603 -0.6414 + 378OCO PC 1134 1.205 0.935 4.307 0.4246 0.2422 -0.1214 + 379OCO C1 1135 3.066 5.629 2.461 -0.1930 -0.2185 0.1774 + 379OCO C2 1136 3.118 5.862 2.126 -0.4291 -0.1665 -0.0431 + 379OCO PC 1137 3.214 6.093 1.886 0.0070 -0.2972 -0.1595 + 380OCO C1 1138 5.787 5.215 2.463 -0.4190 0.0869 -0.3227 + 380OCO C2 1139 5.615 5.543 2.539 0.3475 0.4018 0.3413 + 380OCO PC 1140 5.430 5.790 2.649 0.2089 -0.2923 -0.1287 + 381OCO C1 1141 4.845 2.898 1.977 0.1532 0.1806 0.1250 + 381OCO C2 1142 5.083 3.230 1.943 0.1773 0.1654 0.1070 + 381OCO PC 1143 5.185 3.544 2.023 0.1260 -0.4375 -0.0537 + 382OCO C1 1144 2.350 4.283 3.070 -0.1656 -0.0220 -0.1055 + 382OCO C2 1145 2.658 4.114 2.996 0.1522 0.0156 -0.0086 + 382OCO PC 1146 2.959 4.092 2.832 -0.7022 -0.1821 0.2036 + 383OCO C1 1147 4.188 1.473 3.449 0.1060 -0.0124 0.0750 + 383OCO C2 1148 4.326 1.336 3.754 0.3481 0.1578 0.3324 + 383OCO PC 1149 4.190 1.137 4.056 -0.1565 -0.4266 -0.0249 + 384OCO C1 1150 3.638 2.373 4.776 0.0938 0.0185 0.4689 + 384OCO C2 1151 3.812 2.752 4.843 0.1599 0.1780 -0.4465 + 384OCO PC 1152 4.044 2.951 4.702 0.2785 0.3029 -0.0580 + 385OCO C1 1153 5.288 1.024 0.067 -0.0944 0.3949 -0.1374 + 385OCO C2 1154 5.184 0.766 -0.157 0.2023 0.1332 0.1764 + 385OCO PC 1155 5.271 0.579 -0.434 -0.1194 -0.0051 -0.3193 + 386OCO C1 1156 2.342 2.533 0.498 -0.2968 -0.3816 0.3154 + 386OCO C2 1157 2.563 2.379 0.767 -0.1616 0.2486 -0.0477 + 386OCO PC 1158 2.829 2.235 0.924 0.3695 0.1729 0.1565 + 387OCO C1 1159 3.364 2.077 3.090 0.0073 0.1837 0.0907 + 387OCO C2 1160 3.255 1.802 3.309 0.1962 0.1534 -0.3229 + 387OCO PC 1161 3.433 1.549 3.538 -0.1065 0.0242 0.0476 + 388OCO C1 1162 5.521 2.587 2.405 -0.2826 0.0517 0.0888 + 388OCO C2 1163 5.775 2.673 2.163 0.0234 0.0238 0.1819 + 388OCO PC 1164 5.847 2.910 1.928 0.2087 -0.0899 -0.1581 + 389OCO C1 1165 4.565 2.483 1.295 -0.0172 -0.5722 -0.3767 + 389OCO C2 1166 4.947 2.583 1.333 0.0430 -0.0228 0.0049 + 389OCO PC 1167 5.231 2.636 1.181 -0.0593 -0.1268 -0.0568 + 390OCO C1 1168 3.905 4.543 3.894 -0.2535 0.0587 0.3657 + 390OCO C2 1169 3.950 4.705 4.235 -0.0633 -0.2236 -0.6196 + 390OCO PC 1170 3.866 4.970 4.413 -0.0754 0.0152 0.0518 + 391OCO C1 1171 3.694 1.578 2.516 0.1367 -0.4204 0.2929 + 391OCO C2 1172 3.723 1.937 2.328 -0.1692 -0.0613 -0.2167 + 391OCO PC 1173 3.723 2.268 2.118 0.1258 -0.0810 -0.2538 + 392OCO C1 1174 1.109 0.469 1.906 -0.0468 -0.0843 -0.2261 + 392OCO C2 1175 0.906 0.668 1.676 0.0651 -0.2377 0.2173 + 392OCO PC 1176 0.815 0.922 1.436 -0.0374 -0.0154 0.1669 + 393OCO C1 1177 4.912 4.019 2.418 0.3040 -0.1570 0.1058 + 393OCO C2 1178 4.830 3.783 2.772 -0.0143 0.0335 0.3464 + 393OCO PC 1179 4.545 3.687 2.962 0.0374 -0.0413 0.1434 + 394OCO C1 1180 5.876 5.724 4.425 -0.0002 0.0485 0.0303 + 394OCO C2 1181 5.933 5.331 4.490 0.2068 -0.4584 -0.1218 + 394OCO PC 1182 6.194 5.162 4.607 -0.1145 0.3255 -0.1905 + 395OCO C1 1183 4.942 3.497 2.382 0.1689 0.4671 0.0296 + 395OCO C2 1184 4.811 3.184 2.307 -0.6587 0.2394 0.2127 + 395OCO PC 1185 4.554 3.014 2.428 0.0909 0.0044 0.1419 + 396OCO C1 1186 4.072 4.718 0.590 -0.1208 0.1633 -0.1146 + 396OCO C2 1187 4.420 4.884 0.574 -0.2132 0.0268 -0.0694 + 396OCO PC 1188 4.701 5.035 0.512 -0.1029 0.1013 -0.0584 + 397OCO C1 1189 4.792 1.764 4.815 0.0106 0.0020 0.1832 + 397OCO C2 1190 4.811 1.451 5.043 0.0243 -0.0479 0.2086 + 397OCO PC 1191 4.886 1.185 5.206 0.1945 0.0130 -0.2212 + 398OCO C1 1192 3.241 2.554 3.168 0.1188 0.0620 0.0696 + 398OCO C2 1193 3.274 2.733 3.502 0.1099 0.2389 0.3111 + 398OCO PC 1194 3.328 2.635 3.873 -0.2648 -0.1453 -0.1622 + 399OCO C1 1195 5.091 2.629 4.311 0.1783 0.1059 0.2132 + 399OCO C2 1196 4.841 2.392 4.110 -0.0460 -0.0250 -0.2156 + 399OCO PC 1197 4.615 2.160 4.085 -0.2311 -0.0563 0.1869 + 400OCO C1 1198 3.688 0.914 1.030 -0.3196 -0.2431 -0.2025 + 400OCO C2 1199 3.710 1.159 0.734 0.1646 0.1721 0.4701 + 400OCO PC 1200 3.892 1.299 0.476 0.0244 0.1946 0.0043 + 401OCO C1 1201 4.756 0.188 1.948 0.0930 0.1757 -0.1823 + 401OCO C2 1202 4.634 0.420 1.680 0.1737 -0.2113 -0.0863 + 401OCO PC 1203 4.397 0.488 1.445 -0.0032 -0.0852 0.2810 + 402OCO C1 1204 0.554 3.110 0.714 -0.3563 -0.1795 -0.0260 + 402OCO C2 1205 0.604 3.463 0.818 -0.0921 -0.2605 -0.4570 + 402OCO PC 1206 0.771 3.751 0.788 -0.1336 0.3679 -0.3148 + 403OCO C1 1207 4.663 0.416 0.559 0.0103 0.4568 -0.1309 + 403OCO C2 1208 4.730 0.094 0.769 0.1564 0.0622 0.1774 + 403OCO PC 1209 4.748 -0.235 0.798 -0.1328 -0.0090 0.1181 + 404OCO C1 1210 3.270 3.533 2.344 0.3960 -0.1508 0.0111 + 404OCO C2 1211 3.149 3.750 2.124 -0.0643 -0.2985 0.2672 + 404OCO PC 1212 2.812 3.801 1.963 -0.0170 -0.3499 0.2318 + 405OCO C1 1213 0.978 1.160 4.597 -0.1163 -0.1601 0.0047 + 405OCO C2 1214 0.624 1.155 4.610 0.2702 -0.1999 -0.3648 + 405OCO PC 1215 0.338 1.338 4.717 -0.2371 -0.0043 -0.0598 + 406OCO C1 1216 2.472 2.425 3.079 0.0715 -0.5074 -0.0679 + 406OCO C2 1217 2.233 2.468 2.766 -0.1126 0.0248 -0.1008 + 406OCO PC 1218 2.025 2.633 2.526 0.0579 0.1647 0.1885 + 407OCO C1 1219 1.268 2.893 4.732 -0.0218 -0.2749 0.3335 + 407OCO C2 1220 1.419 3.266 4.701 -0.2074 -0.0397 -0.0217 + 407OCO PC 1221 1.373 3.611 4.745 0.1834 -0.1781 0.0737 + 408OCO C1 1222 3.603 5.841 3.258 0.1253 0.2580 -0.0144 + 408OCO C2 1223 3.513 6.161 3.102 -0.0233 0.0668 0.1709 + 408OCO PC 1224 3.445 6.435 2.922 -0.2980 0.0397 -0.0621 + 409OCO C1 1225 1.711 2.478 2.762 0.1993 -0.2340 -0.1012 + 409OCO C2 1226 1.912 2.145 2.656 -0.1254 -0.0860 0.0023 + 409OCO PC 1227 1.830 1.857 2.458 -0.1733 0.2042 -0.1413 + 410OCO C1 1228 3.626 1.214 2.171 -0.3471 0.2618 0.1899 + 410OCO C2 1229 3.631 1.292 1.831 0.1415 -0.4243 -0.1997 + 410OCO PC 1230 3.498 1.544 1.592 0.3476 0.1364 -0.0447 + 411OCO C1 1231 3.242 1.154 0.669 0.0986 -0.2867 0.0382 + 411OCO C2 1232 3.234 0.956 0.348 0.1697 -0.1877 -0.2203 + 411OCO PC 1233 3.038 0.987 0.085 -0.4217 -0.5777 0.1886 + 412OCO C1 1234 2.234 4.616 2.851 -0.3322 -0.0537 0.1788 + 412OCO C2 1235 2.133 4.943 2.771 -0.0771 0.2841 -0.2747 + 412OCO PC 1236 1.931 5.177 2.648 0.0935 -0.0034 0.1700 + 413OCO C1 1237 2.806 4.261 4.674 0.0502 0.1084 0.1534 + 413OCO C2 1238 2.784 4.480 4.322 -0.3325 -0.1708 -0.0328 + 413OCO PC 1239 2.762 4.776 4.096 0.2807 -0.0363 0.0681 + 414OCO C1 1240 2.463 2.560 3.859 -0.2435 -0.3042 0.0058 + 414OCO C2 1241 2.539 2.241 3.707 0.0154 0.1250 -0.2295 + 414OCO PC 1242 2.340 2.084 3.495 0.2515 -0.3481 0.1515 + 415OCO C1 1243 5.869 3.527 3.382 0.2099 0.2230 0.3289 + 415OCO C2 1244 5.714 3.271 3.628 -0.2583 0.2229 0.3326 + 415OCO PC 1245 5.794 2.967 3.844 0.1158 0.2813 -0.4108 + 416OCO C1 1246 2.490 5.760 2.238 -0.1192 -0.2648 -0.0164 + 416OCO C2 1247 2.445 6.128 2.372 -0.0630 -0.2240 -0.0139 + 416OCO PC 1248 2.483 6.416 2.541 -0.2503 0.1498 -0.2771 + 417OCO C1 1249 4.903 3.520 3.940 0.2374 0.1153 -0.1198 + 417OCO C2 1250 4.745 3.190 3.785 -0.2200 -0.3612 0.0011 + 417OCO PC 1251 4.796 2.929 3.640 -0.0546 0.0606 -0.2065 + 418OCO C1 1252 3.825 5.765 3.658 -0.0310 -0.2850 0.0575 + 418OCO C2 1253 4.138 5.881 3.555 -0.0663 -0.2861 -0.4443 + 418OCO PC 1254 4.337 5.985 3.277 0.1473 -0.2820 -0.2457 + 419OCO C1 1255 0.416 4.127 4.430 0.2664 -0.4636 0.0329 + 419OCO C2 1256 0.452 3.748 4.489 -0.2226 -0.1985 0.1485 + 419OCO PC 1257 0.315 3.452 4.542 0.4106 0.4363 -0.1027 + 420OCO C1 1258 3.747 6.033 4.425 0.3038 -0.2396 0.0609 + 420OCO C2 1259 3.547 6.344 4.588 0.3130 0.2136 -0.0136 + 420OCO PC 1260 3.425 6.676 4.614 -0.0535 0.3130 0.1777 + 421OCO C1 1261 5.489 1.907 1.494 0.5376 -0.2089 0.4619 + 421OCO C2 1262 5.127 1.761 1.587 -0.0113 0.1918 0.1282 + 421OCO PC 1263 5.031 1.559 1.880 -0.1015 0.3526 0.2414 + 422OCO C1 1264 3.463 5.488 0.428 -0.2007 0.2540 0.1678 + 422OCO C2 1265 3.270 5.834 0.340 0.0140 -0.0717 0.0703 + 422OCO PC 1266 3.013 6.062 0.198 -0.1527 -0.2290 -0.1660 + 423OCO C1 1267 0.207 0.217 1.039 -0.1424 0.2965 -0.1989 + 423OCO C2 1268 0.092 0.433 1.327 0.6848 -0.3215 -0.1745 + 423OCO PC 1269 -0.015 0.578 1.635 -0.3258 -0.0181 0.0838 + 424OCO C1 1270 0.572 4.827 2.782 -0.4303 -0.1201 -0.4077 + 424OCO C2 1271 0.286 4.727 2.604 0.0314 0.0974 0.3290 + 424OCO PC 1272 -0.026 4.885 2.651 0.1261 0.1415 -0.1784 + 425OCO C1 1273 0.639 1.940 4.349 -0.3251 -0.6749 -0.4321 + 425OCO C2 1274 0.448 1.915 3.995 -0.0248 -0.3304 -0.2262 + 425OCO PC 1275 0.120 1.925 3.808 0.0569 0.0168 -0.0992 + 426OCO C1 1276 0.915 2.814 2.945 -0.0550 -0.3377 0.4110 + 426OCO C2 1277 0.885 2.582 3.235 -0.0708 0.0747 0.0500 + 426OCO PC 1278 0.835 2.255 3.314 0.2973 0.1634 0.0467 + 427OCO C1 1279 0.237 0.572 2.698 -0.3129 -0.1961 -0.0818 + 427OCO C2 1280 0.534 0.750 2.914 0.1024 -0.2909 -0.1063 + 427OCO PC 1281 0.582 1.058 2.987 0.2876 -0.2307 0.3818 + 428OCO C1 1282 0.514 4.601 1.911 -0.0860 0.1223 -0.1667 + 428OCO C2 1283 0.202 4.657 2.093 0.1894 -0.0059 0.0748 + 428OCO PC 1284 -0.025 4.854 2.233 -0.1792 0.1662 -0.2848 + 429OCO C1 1285 3.230 3.914 3.932 -0.3074 -0.3317 0.3304 + 429OCO C2 1286 3.113 4.084 3.608 0.3676 -0.3600 0.2417 + 429OCO PC 1287 2.834 4.159 3.392 0.0923 0.1219 0.3987 + 430OCO C1 1288 4.092 5.916 4.773 0.2038 0.2726 0.4278 + 430OCO C2 1289 4.141 5.879 5.192 -0.3547 -0.0073 -0.0342 + 430OCO PC 1290 4.285 6.069 5.482 -0.1496 0.3252 -0.1314 + 431OCO C1 1291 4.967 1.545 3.116 -0.3848 0.1762 -0.0255 + 431OCO C2 1292 5.177 1.700 3.401 -0.1298 -0.1665 0.0565 + 431OCO PC 1293 5.299 1.834 3.698 0.3242 0.3231 0.0296 + 432OCO C1 1294 3.367 4.574 4.140 -0.2240 -0.0383 0.0533 + 432OCO C2 1295 3.629 4.817 4.006 -0.2027 -0.0688 0.1407 + 432OCO PC 1296 3.874 5.137 3.935 -0.0753 0.5828 -0.2082 + 433OCO C1 1297 0.017 1.226 4.998 -0.0134 0.0063 0.1741 + 433OCO C2 1298 -0.013 1.000 4.705 0.3736 -0.2858 0.1837 + 433OCO PC 1299 0.118 0.800 4.482 -0.0902 -0.0589 0.1711 + 434OCO C1 1300 0.577 3.284 4.293 0.0682 0.1486 0.1114 + 434OCO C2 1301 0.281 3.052 4.285 -0.2739 -0.2121 0.0122 + 434OCO PC 1302 0.077 2.846 4.172 0.3953 -0.0995 0.0858 + 435OCO C1 1303 1.280 2.938 1.663 -0.1106 -0.0805 0.2748 + 435OCO C2 1304 1.589 2.820 1.892 0.3953 0.1770 -0.0011 + 435OCO PC 1305 1.761 2.746 2.193 -0.2027 -0.0052 0.2693 + 436OCO C1 1306 2.420 2.839 2.258 -0.0001 -0.2910 -0.1978 + 436OCO C2 1307 2.060 2.995 2.130 0.0588 0.2480 -0.2675 + 436OCO PC 1308 1.965 3.348 2.138 0.0116 -0.2091 0.0178 + 437OCO C1 1309 3.812 2.220 1.234 -0.0412 0.1770 0.3640 + 437OCO C2 1310 3.760 2.190 1.600 -0.1712 -0.0086 0.0605 + 437OCO PC 1311 3.554 2.054 1.812 -0.1026 0.1104 -0.0653 + 438OCO C1 1312 5.070 5.540 1.822 -0.2213 0.0714 -0.3190 + 438OCO C2 1313 5.229 5.838 1.680 -0.1180 -0.4658 0.0979 + 438OCO PC 1314 5.399 5.932 1.363 0.2195 -0.1067 0.0367 + 439OCO C1 1315 4.178 5.848 0.855 0.0798 -0.0597 -0.3527 + 439OCO C2 1316 4.201 6.199 1.105 -0.0895 0.2294 0.3368 + 439OCO PC 1317 4.121 6.228 1.504 -0.2005 -0.0464 0.4769 + 440OCO C1 1318 3.872 2.853 4.128 0.2868 0.2088 0.2394 + 440OCO C2 1319 3.676 2.983 3.847 0.0247 -0.2097 -0.0015 + 440OCO PC 1320 3.632 3.032 3.508 0.0062 -0.0920 -0.2592 + 441OCO C1 1321 0.701 2.045 0.260 -0.0809 0.1893 -0.0959 + 441OCO C2 1322 0.446 1.781 0.130 0.3762 0.2689 -0.1590 + 441OCO PC 1323 0.434 1.485 0.037 -0.0323 -0.3925 0.3761 + 442OCO C1 1324 0.120 4.744 4.872 -0.1924 -0.0182 0.4544 + 442OCO C2 1325 0.138 4.820 5.239 0.0627 0.2233 -0.2243 + 442OCO PC 1326 0.193 4.804 5.590 -0.1110 -0.1516 -0.3169 + 443OCO C1 1327 3.406 0.800 2.084 -0.1739 0.2848 -0.1052 + 443OCO C2 1328 3.078 0.732 2.285 0.0887 0.1607 0.1950 + 443OCO PC 1329 2.802 0.845 2.381 -0.0747 0.2100 -0.1063 + 444OCO C1 1330 3.844 4.228 2.204 0.1388 -0.2132 0.1286 + 444OCO C2 1331 3.623 4.323 2.540 -0.2093 -0.3633 -0.0332 + 444OCO PC 1332 3.559 4.121 2.838 -0.1218 0.1174 0.0700 + 445OCO C1 1333 3.299 5.825 0.895 0.2038 0.0400 0.0083 + 445OCO C2 1334 3.035 6.134 0.996 0.2647 -0.0686 0.3640 + 445OCO PC 1335 2.887 6.415 0.960 0.0943 -0.6199 -0.3237 + 446OCO C1 1336 1.235 4.036 0.512 -0.1227 -0.0158 -0.3540 + 446OCO C2 1337 1.526 3.920 0.734 -0.1728 -0.1660 -0.3812 + 446OCO PC 1338 1.742 3.642 0.843 0.0541 -0.1118 0.2935 + 447OCO C1 1339 4.160 3.596 1.883 -0.0130 -0.0019 0.0481 + 447OCO C2 1340 4.275 3.937 1.842 -0.0929 -0.1358 -0.0523 + 447OCO PC 1341 4.202 4.257 1.829 -0.0494 0.1447 0.0312 + 448OCO C1 1342 0.262 4.315 1.242 -0.2287 -0.2291 0.3263 + 448OCO C2 1343 0.251 4.458 0.922 0.1342 -0.0477 0.0422 + 448OCO PC 1344 0.384 4.383 0.610 0.0482 0.1909 0.2794 + 449OCO C1 1345 5.289 1.610 2.758 -0.0394 0.1334 0.0632 + 449OCO C2 1346 5.389 1.854 3.021 0.3409 -0.2155 -0.1569 + 449OCO PC 1347 5.540 1.864 3.323 -0.2390 0.3574 0.0918 + 450OCO C1 1348 5.883 3.993 1.351 0.3091 -0.0164 0.0282 + 450OCO C2 1349 5.712 4.258 1.152 -0.2367 -0.1601 -0.0353 + 450OCO PC 1350 5.438 4.450 1.036 0.0933 -0.1819 0.1300 + 451OCO C1 1351 5.884 5.037 1.380 -0.0974 -0.1547 0.0222 + 451OCO C2 1352 5.513 4.988 1.334 -0.0145 0.1162 -0.1400 + 451OCO PC 1353 5.170 4.840 1.338 -0.5819 -0.2199 0.1851 + 452OCO C1 1354 2.362 0.406 1.926 0.5150 -0.1731 -0.1857 + 452OCO C2 1355 2.447 0.721 2.144 0.0271 -0.2945 0.1418 + 452OCO PC 1356 2.454 1.038 2.074 0.3222 0.3558 -0.2083 + 453OCO C1 1357 3.204 1.356 0.052 -0.1852 0.0120 0.0598 + 453OCO C2 1358 3.134 1.703 0.132 0.2679 0.1797 0.2612 + 453OCO PC 1359 3.042 2.031 0.005 -0.2054 0.1398 0.0868 + 454OCO C1 1360 2.687 3.532 0.537 -0.0279 -0.2105 -0.1351 + 454OCO C2 1361 2.593 3.739 0.272 0.2092 0.1454 0.0827 + 454OCO PC 1362 2.471 3.813 -0.021 -0.0468 -0.4517 -0.1585 + 455OCO C1 1363 5.763 4.057 2.100 -0.2480 -0.0506 -0.0247 + 455OCO C2 1364 5.705 4.131 1.705 0.0466 -0.0376 -0.2197 + 455OCO PC 1365 5.446 3.995 1.477 -0.0229 0.3658 -0.3038 + 456OCO C1 1366 3.498 4.208 3.771 -0.0230 0.0845 0.4396 + 456OCO C2 1367 3.645 4.077 3.490 -0.1181 0.1620 -0.0594 + 456OCO PC 1368 3.908 3.878 3.440 -0.0581 0.0361 -0.1648 + 457OCO C1 1369 0.460 3.942 3.233 0.0228 -0.4638 -0.1436 + 457OCO C2 1370 0.687 3.758 3.522 -0.3346 0.0204 -0.0176 + 457OCO PC 1371 0.812 3.818 3.850 -0.2135 0.0224 0.0999 + 458OCO C1 1372 2.475 2.314 1.158 0.3391 0.1348 0.1163 + 458OCO C2 1373 2.098 2.200 1.133 0.2290 -0.5491 -0.0423 + 458OCO PC 1374 1.805 2.359 0.962 0.1002 -0.4505 0.0687 + 459OCO C1 1375 5.630 0.929 2.327 -0.0365 0.1306 -0.0446 + 459OCO C2 1376 5.710 1.310 2.364 -0.1568 -0.0532 0.2456 + 459OCO PC 1377 5.594 1.634 2.374 0.0432 0.1632 0.0436 + 460OCO C1 1378 2.165 4.133 2.367 -0.1326 0.0197 0.1052 + 460OCO C2 1379 2.469 4.304 2.547 0.2961 -0.1786 -0.1366 + 460OCO PC 1380 2.774 4.431 2.637 -0.0263 -0.0265 -0.0223 + 461OCO C1 1381 5.416 0.676 3.665 -0.0103 0.0755 -0.1467 + 461OCO C2 1382 5.808 0.748 3.593 0.4185 0.2036 -0.1451 + 461OCO PC 1383 6.028 0.997 3.452 -0.0208 0.1358 -0.4492 + 462OCO C1 1384 0.260 2.777 4.612 -0.0964 0.0731 -0.2075 + 462OCO C2 1385 -0.059 3.000 4.678 0.0737 0.2705 0.1910 + 462OCO PC 1386 -0.056 3.327 4.782 0.2682 -0.2899 0.1793 + 463OCO C1 1387 2.212 2.907 1.282 -0.2391 -0.0958 0.0503 + 463OCO C2 1388 2.238 3.284 1.401 -0.0054 0.2727 -0.0261 + 463OCO PC 1389 2.478 3.498 1.504 0.0263 0.1649 0.0125 + 464OCO C1 1390 5.138 5.724 3.739 0.2146 0.0637 0.3286 + 464OCO C2 1391 4.737 5.755 3.731 0.4813 -0.0422 0.0906 + 464OCO PC 1392 4.429 5.874 3.842 0.1227 0.2427 -0.1789 + 465OCO C1 1393 1.867 3.003 4.726 0.4325 -0.2224 0.4343 + 465OCO C2 1394 1.645 2.718 4.606 -0.0678 -0.3693 -0.0884 + 465OCO PC 1395 1.432 2.535 4.465 -0.0542 -0.2034 0.0695 + 466OCO C1 1396 3.789 1.663 2.045 -0.2794 0.4117 0.0748 + 466OCO C2 1397 4.077 1.700 2.316 0.3724 -0.1769 -0.0710 + 466OCO PC 1398 4.141 1.521 2.579 -0.3828 -0.1548 0.2748 + 467OCO C1 1399 4.611 1.166 1.776 0.3271 0.2092 -0.1931 + 467OCO C2 1400 4.598 0.869 1.507 0.2515 -0.0532 0.1887 + 467OCO PC 1401 4.807 0.624 1.312 0.1807 -0.0560 0.1614 + 468OCO C1 1402 6.052 4.356 3.036 0.0892 -0.3850 -0.3448 + 468OCO C2 1403 6.050 4.421 3.416 0.1042 -0.1853 0.2907 + 468OCO PC 1404 6.029 4.376 3.721 0.0800 -0.2314 -0.4110 + 469OCO C1 1405 2.508 4.598 3.308 -0.1465 0.0292 -0.6902 + 469OCO C2 1406 2.605 4.896 3.092 0.1003 0.5355 -0.0745 + 469OCO PC 1407 2.523 5.032 2.799 -0.0351 0.0633 0.1667 + 470OCO C1 1408 0.592 2.553 1.859 -0.1204 -0.0104 -0.0379 + 470OCO C2 1409 0.554 2.278 1.567 0.1001 0.0548 -0.1419 + 470OCO PC 1410 0.582 1.907 1.427 -0.0775 0.2878 -0.1341 + 471OCO C1 1411 5.698 1.826 0.738 0.0185 -0.1734 0.1636 + 471OCO C2 1412 5.837 1.733 0.394 -0.0601 0.1570 -0.0670 + 471OCO PC 1413 6.098 1.569 0.192 0.1234 -0.3806 -0.2517 + 472OCO C1 1414 6.004 4.157 4.264 -0.0953 0.0087 -0.1330 + 472OCO C2 1415 6.044 4.517 4.243 -0.1224 0.3188 -0.0354 + 472OCO PC 1416 6.141 4.768 4.040 -0.2310 0.1375 -0.0327 + 473OCO C1 1417 4.740 1.708 3.499 -0.1112 0.0699 -0.2215 + 473OCO C2 1418 4.730 1.933 3.224 0.1057 -0.0181 0.1578 + 473OCO PC 1419 4.782 1.869 2.864 0.2582 -0.0514 -0.0589 + 474OCO C1 1420 3.295 4.224 2.241 0.1169 0.0134 -0.0360 + 474OCO C2 1421 3.235 4.329 2.623 -0.0635 0.0458 -0.0506 + 474OCO PC 1422 3.155 4.556 2.856 0.1893 0.1592 -0.1509 + 475OCO C1 1423 5.009 2.327 0.878 -0.1237 0.0917 -0.0072 + 475OCO C2 1424 4.669 2.256 0.682 0.1986 0.0611 -0.3613 + 475OCO PC 1425 4.310 2.230 0.686 -0.0539 -0.0057 -0.3081 + 476OCO C1 1426 0.256 3.611 3.694 0.0509 -0.3275 -0.0283 + 476OCO C2 1427 0.200 3.257 3.805 0.1295 0.1812 -0.0315 + 476OCO PC 1428 0.138 2.909 3.742 0.1179 -0.2269 -0.2657 + 477OCO C1 1429 1.143 5.184 2.274 0.0965 -0.2593 -0.2769 + 477OCO C2 1430 0.775 5.107 2.301 0.4659 0.0825 -0.1399 + 477OCO PC 1431 0.518 4.873 2.255 -0.0814 0.2705 -0.4311 + 478OCO C1 1432 1.461 5.106 4.709 0.1889 0.0287 -0.2161 + 478OCO C2 1433 1.598 5.084 5.098 0.0357 -0.2313 -0.0760 + 478OCO PC 1434 1.755 5.240 5.305 -0.1979 0.1031 -0.1524 + 479OCO C1 1435 4.198 6.061 4.167 0.1259 -0.2342 0.3099 + 479OCO C2 1436 4.370 6.205 4.487 0.3311 0.0579 -0.2234 + 479OCO PC 1437 4.476 6.164 4.754 -0.0918 -0.1674 -0.0054 + 480OCO C1 1438 3.637 2.731 0.544 0.0625 -0.2570 0.2949 + 480OCO C2 1439 3.687 2.382 0.573 0.2199 0.3059 -0.2508 + 480OCO PC 1440 3.769 2.058 0.727 0.2446 -0.3151 0.2181 + 481OCO C1 1441 2.895 1.200 2.178 0.2002 -0.1402 -0.2194 + 481OCO C2 1442 3.181 1.515 2.286 0.1124 0.0687 -0.2836 + 481OCO PC 1443 3.379 1.737 2.090 0.3420 0.0319 0.3703 + 482OCO C1 1444 1.539 0.924 0.104 0.4359 -0.2128 -0.1739 + 482OCO C2 1445 1.933 0.880 0.031 -0.1173 0.0064 0.3516 + 482OCO PC 1446 2.241 1.088 0.035 0.0018 -0.0776 -0.4027 + 483OCO C1 1447 1.843 5.814 3.963 -0.0386 0.0761 -0.3897 + 483OCO C2 1448 2.150 5.856 4.207 0.0128 0.0819 -0.0295 + 483OCO PC 1449 2.284 5.922 4.570 0.3333 -0.3342 0.1512 + 484OCO C1 1450 0.871 3.184 1.768 0.1437 0.1544 0.3094 + 484OCO C2 1451 0.860 3.432 2.057 -0.2699 0.0541 0.1581 + 484OCO PC 1452 0.624 3.497 2.297 0.3375 -0.1444 0.0310 + 485OCO C1 1453 3.598 0.794 0.215 -0.0872 0.3375 0.0741 + 485OCO C2 1454 3.873 0.893 0.412 -0.1360 0.2444 -0.2344 + 485OCO PC 1455 4.159 0.959 0.598 -0.2368 0.0556 0.0563 + 486OCO C1 1456 1.182 3.059 0.151 0.0042 -0.0098 0.0378 + 486OCO C2 1457 1.348 2.750 0.069 0.0459 0.2635 0.0042 + 486OCO PC 1458 1.365 2.509 -0.139 -0.3690 0.0813 0.1337 + 487OCO C1 1459 1.995 3.908 2.807 0.1035 0.0189 -0.2232 + 487OCO C2 1460 1.687 4.017 2.538 -0.2016 0.3843 0.1644 + 487OCO PC 1461 1.472 4.074 2.276 -0.3327 0.0134 0.0153 + 488OCO C1 1462 0.441 4.561 4.260 0.0894 -0.0464 0.1255 + 488OCO C2 1463 0.682 4.872 4.117 -0.1290 0.2412 -0.3333 + 488OCO PC 1464 0.563 5.155 3.986 0.0298 -0.0111 -0.2392 + 489OCO C1 1465 3.265 2.307 3.525 -0.2410 0.0971 0.2084 + 489OCO C2 1466 3.632 2.328 3.325 0.1227 0.0081 0.1074 + 489OCO PC 1467 3.969 2.266 3.328 0.1392 -0.3396 -0.0811 + 490OCO C1 1468 3.077 2.978 2.852 0.3703 0.1561 0.0527 + 490OCO C2 1469 2.948 3.325 2.703 -0.0457 0.0636 -0.0613 + 490OCO PC 1470 2.806 3.616 2.842 0.1675 -0.0134 0.3314 + 491OCO C1 1471 2.890 2.475 0.549 0.0269 0.0272 -0.1905 + 491OCO C2 1472 2.995 2.136 0.452 -0.2273 -0.0616 -0.0703 + 491OCO PC 1473 3.035 1.810 0.569 0.2338 -0.3752 0.2294 + 492OCO C1 1474 3.322 2.254 0.687 -0.1004 0.0166 -0.1378 + 492OCO C2 1475 3.387 2.088 1.001 0.1249 -0.4019 -0.3076 + 492OCO PC 1476 3.475 1.835 1.239 -0.0337 -0.0455 0.0022 + 493OCO C1 1477 4.791 5.435 1.549 0.1980 0.4230 -0.2995 + 493OCO C2 1478 4.897 5.202 1.214 -0.4308 -0.2241 -0.5170 + 493OCO PC 1479 5.104 5.184 0.936 0.0242 0.2673 0.1081 + 494OCO C1 1480 5.458 4.133 3.289 -0.0433 -0.1861 0.1874 + 494OCO C2 1481 5.793 4.056 3.358 0.4916 0.2257 0.1719 + 494OCO PC 1482 6.065 3.870 3.279 -0.2657 0.2954 -0.2858 + 495OCO C1 1483 4.784 4.276 3.823 -0.0555 -0.0201 0.2511 + 495OCO C2 1484 4.731 4.261 4.188 -0.1205 0.0998 -0.2168 + 495OCO PC 1485 4.699 4.156 4.515 -0.1512 -0.2087 -0.2121 + 496OCO C1 1486 2.984 4.088 0.042 -0.0006 -0.2830 0.0674 + 496OCO C2 1487 3.088 4.469 -0.075 0.0038 0.0427 -0.3841 + 496OCO PC 1488 3.156 4.795 -0.144 -0.3557 -0.1252 0.3189 + 497OCO C1 1489 2.070 0.448 1.612 -0.1167 0.1618 -0.1166 + 497OCO C2 1490 2.200 0.791 1.733 0.0029 0.0683 -0.0400 + 497OCO PC 1491 2.088 1.127 1.767 0.3732 -0.2445 0.3946 + 498OCO C1 1492 3.807 0.343 0.171 -0.1734 -0.2324 -0.0161 + 498OCO C2 1493 3.727 0.568 -0.123 0.1221 -0.0273 -0.1491 + 498OCO PC 1494 3.832 0.617 -0.434 0.0378 -0.2753 -0.1254 + 499OCO C1 1495 2.837 1.271 4.719 -0.2747 -0.0425 -0.2640 + 499OCO C2 1496 2.960 1.627 4.820 -0.1737 0.3721 0.4025 + 499OCO PC 1497 3.083 1.897 4.632 0.3260 -0.0446 -0.0505 + 500OCO C1 1498 5.357 2.499 4.024 0.0725 -0.0011 0.4463 + 500OCO C2 1499 5.734 2.537 4.157 0.0645 0.1925 -0.3297 + 500OCO PC 1500 5.896 2.612 4.430 -0.1061 -0.4520 -0.4328 + 501OCO C1 1501 5.150 4.417 2.654 -0.3697 0.5914 0.2180 + 501OCO C2 1502 5.489 4.306 2.868 -0.0937 0.0583 -0.4053 + 501OCO PC 1503 5.714 4.051 2.902 0.2162 -0.1556 0.1007 + 502OCO C1 1504 2.799 3.237 1.226 -0.0276 0.1263 0.0704 + 502OCO C2 1505 3.083 3.082 0.963 0.2624 -0.1768 0.0101 + 502OCO PC 1506 3.275 3.025 0.646 0.1631 0.0712 -0.0578 + 503OCO C1 1507 1.968 2.543 1.469 0.1358 -0.0397 -0.0070 + 503OCO C2 1508 1.682 2.841 1.472 -0.0940 0.0596 0.0143 + 503OCO PC 1509 1.699 3.213 1.484 -0.0490 0.0888 -0.0848 + 504OCO C1 1510 4.908 2.855 0.868 -0.0774 0.2000 -0.2244 + 504OCO C2 1511 4.519 2.787 0.940 -0.0046 -0.2108 -0.1883 + 504OCO PC 1512 4.215 2.663 1.086 -0.2232 0.0306 0.1492 + 505OCO C1 1513 0.833 2.319 0.569 -0.1451 0.1104 0.2976 + 505OCO C2 1514 0.688 2.615 0.792 -0.1028 -0.2845 -0.0964 + 505OCO PC 1515 0.410 2.802 0.948 -0.0483 0.1389 -0.1659 + 506OCO C1 1516 5.624 3.460 0.150 -0.0905 -0.4167 0.0296 + 506OCO C2 1517 5.337 3.367 -0.149 0.1896 -0.2183 -0.1074 + 506OCO PC 1518 4.993 3.419 -0.181 0.0315 0.1895 -0.0168 + 507OCO C1 1519 0.288 0.109 2.893 0.1351 0.2326 -0.0487 + 507OCO C2 1520 0.223 0.387 3.141 -0.1915 -0.1735 -0.1929 + 507OCO PC 1521 -0.025 0.485 3.390 -0.0115 -0.2128 0.2677 + 508OCO C1 1522 1.718 5.743 0.291 0.0843 -0.1206 0.5685 + 508OCO C2 1523 1.402 5.569 0.250 -0.2612 0.2251 -0.0050 + 508OCO PC 1524 1.183 5.324 0.092 0.0775 0.4246 -0.0874 + 509OCO C1 1525 1.674 3.482 4.123 0.0946 -0.1328 0.3708 + 509OCO C2 1526 1.786 3.558 3.773 0.1254 -0.2906 -0.1110 + 509OCO PC 1527 2.021 3.685 3.514 -0.0478 -0.2175 0.0762 + 510OCO C1 1528 0.551 4.674 4.753 0.0784 -0.3385 -0.1580 + 510OCO C2 1529 0.851 4.643 4.499 -0.0472 -0.4311 -0.0250 + 510OCO PC 1530 1.038 4.742 4.243 0.1283 0.1926 0.1418 + 511OCO C1 1531 1.589 5.886 2.004 0.2683 -0.0898 0.0552 + 511OCO C2 1532 1.601 5.559 2.190 -0.0842 -0.1992 0.6947 + 511OCO PC 1533 1.495 5.273 2.025 0.1461 0.5393 0.2533 + 512OCO C1 1534 1.135 2.678 1.285 -0.2211 0.0788 0.1223 + 512OCO C2 1535 1.262 3.017 1.235 -0.0235 0.2685 -0.0829 + 512OCO PC 1536 1.498 3.208 1.061 -0.2502 0.0664 -0.0694 + 513OCO C1 1537 1.556 4.591 1.333 -0.0359 0.3479 0.1131 + 513OCO C2 1538 1.669 4.876 1.077 -0.1899 -0.3154 -0.2869 + 513OCO PC 1539 1.532 5.128 0.906 -0.1511 -0.0581 -0.1101 + 514OCO C1 1540 4.819 5.895 1.689 0.2917 -0.0892 0.1670 + 514OCO C2 1541 4.443 5.834 1.770 -0.0408 0.4967 -0.2444 + 514OCO PC 1542 4.151 6.000 1.857 0.3484 0.1539 -0.1950 + 515OCO C1 1543 5.611 4.603 4.187 0.6111 -0.1665 0.1293 + 515OCO C2 1544 5.327 4.659 4.467 -0.0337 0.1011 0.1151 + 515OCO PC 1545 5.091 4.478 4.682 -0.0179 0.0361 -0.1320 + 516OCO C1 1546 5.819 4.975 0.058 -0.0241 0.2321 0.0101 + 516OCO C2 1547 6.117 5.174 -0.021 -0.2230 0.0731 0.1114 + 516OCO PC 1548 6.445 5.131 -0.053 0.2321 0.1379 -0.1533 + 517OCO C1 1549 5.832 1.688 4.082 -0.0829 -0.0116 -0.0274 + 517OCO C2 1550 5.620 1.559 3.812 0.2275 0.2791 0.0390 + 517OCO PC 1551 5.656 1.249 3.641 -0.0241 0.0991 -0.2267 + 518OCO C1 1552 5.001 5.462 4.876 0.1437 0.2343 0.0876 + 518OCO C2 1553 5.344 5.418 5.032 0.1821 0.2292 0.1402 + 518OCO PC 1554 5.651 5.365 5.249 0.4916 0.0144 0.2923 + 519OCO C1 1555 0.567 5.723 1.733 0.1220 -0.2417 -0.0261 + 519OCO C2 1556 0.691 5.368 1.784 -0.0109 0.0879 0.1291 + 519OCO PC 1557 0.669 5.009 1.867 -0.3316 0.1918 -0.1816 + 520OCO C1 1558 5.510 0.761 1.954 0.1464 -0.2413 -0.1907 + 520OCO C2 1559 5.830 0.660 2.036 -0.0553 -0.0613 -0.1013 + 520OCO PC 1560 5.959 0.633 2.349 -0.2325 -0.1779 -0.1050 + 521OCO C1 1561 0.738 5.239 2.807 0.0627 -0.0666 0.3554 + 521OCO C2 1562 0.527 5.547 2.692 0.0913 -0.0702 0.2561 + 521OCO PC 1563 0.225 5.772 2.779 0.3880 0.3378 -0.0879 + 522OCO C1 1564 4.458 4.846 4.845 0.4350 -0.1169 0.2248 + 522OCO C2 1565 4.732 4.636 4.884 0.0419 0.1208 0.0061 + 522OCO PC 1566 4.872 4.408 5.050 0.0479 0.1543 -0.5853 + 523OCO C1 1567 4.686 2.067 1.152 -0.0524 0.0484 -0.3587 + 523OCO C2 1568 5.019 1.873 1.126 -0.2092 0.1975 -0.1294 + 523OCO PC 1569 5.345 1.784 1.043 -0.0326 -0.2104 -0.1049 + 524OCO C1 1570 4.376 3.920 3.340 -0.1512 -0.3053 -0.0719 + 524OCO C2 1571 4.417 3.512 3.372 0.0640 -0.0691 0.0735 + 524OCO PC 1572 4.395 3.187 3.356 0.3843 -0.0219 0.0808 + 525OCO C1 1573 1.414 0.846 3.640 0.2606 0.2107 -0.2936 + 525OCO C2 1574 1.111 0.580 3.534 -0.5591 -0.0972 -0.0500 + 525OCO PC 1575 0.945 0.265 3.584 -0.2276 -0.1257 -0.3624 + 526OCO C1 1576 2.173 3.669 0.287 -0.0671 -0.2560 -0.1470 + 526OCO C2 1577 1.918 3.409 0.451 -0.0251 0.0973 -0.3389 + 526OCO PC 1578 1.629 3.279 0.601 0.3038 -0.2182 -0.0789 + 527OCO C1 1579 4.212 3.554 4.663 0.0619 -0.2836 -0.3699 + 527OCO C2 1580 3.931 3.396 4.533 0.0368 0.1534 0.3032 + 527OCO PC 1581 3.736 3.105 4.497 0.0864 0.3624 -0.1915 + 528OCO C1 1582 5.134 1.377 1.053 -0.4529 -0.2595 0.0922 + 528OCO C2 1583 4.771 1.476 1.129 0.2374 0.1991 -0.1569 + 528OCO PC 1584 4.519 1.288 1.320 -0.1692 -0.2855 -0.3729 + 529OCO C1 1585 1.562 3.508 2.752 0.1447 -0.1065 -0.5328 + 529OCO C2 1586 1.385 3.799 2.865 -0.3022 -0.2547 0.1117 + 529OCO PC 1587 1.393 4.125 2.971 -0.2618 0.1737 0.1598 + 530OCO C1 1588 2.170 1.582 0.651 0.0726 -0.3436 0.1039 + 530OCO C2 1589 1.854 1.822 0.483 0.0700 -0.0594 0.0750 + 530OCO PC 1590 1.660 2.065 0.342 0.1567 -0.0800 -0.2599 + 531OCO C1 1591 1.776 0.209 3.962 -0.0940 0.0178 0.1912 + 531OCO C2 1592 1.574 0.308 3.655 -0.1265 0.2502 -0.0046 + 531OCO PC 1593 1.452 0.326 3.339 0.0154 -0.1683 -0.0216 + 532OCO C1 1594 4.464 0.412 2.662 0.3840 -0.1894 -0.0154 + 532OCO C2 1595 4.436 0.549 2.268 0.3700 -0.1959 -0.1189 + 532OCO PC 1596 4.646 0.723 2.041 0.0167 -0.2475 -0.0683 + 533OCO C1 1597 1.045 5.362 1.459 0.0358 0.1818 0.1977 + 533OCO C2 1598 0.817 5.280 1.181 -0.0509 -0.2594 0.2110 + 533OCO PC 1599 0.659 4.997 1.054 -0.2364 -0.3328 -0.0936 + 534OCO C1 1600 1.734 5.831 2.772 -0.2359 0.3151 -0.4244 + 534OCO C2 1601 1.747 6.076 3.082 -0.0458 0.1971 0.1197 + 534OCO PC 1602 1.854 6.157 3.408 0.1925 0.1198 0.2213 + 535OCO C1 1603 1.917 0.680 0.380 0.1736 0.3002 0.0651 + 535OCO C2 1604 2.258 0.812 0.347 0.2877 0.2201 -0.1855 + 535OCO PC 1605 2.617 0.957 0.362 -0.0527 -0.2987 -0.2928 + 536OCO C1 1606 5.529 2.990 4.911 -0.1214 -0.0946 -0.1619 + 536OCO C2 1607 5.129 2.970 4.825 0.1058 -0.1190 -0.4602 + 536OCO PC 1608 4.776 2.923 4.815 -0.0829 0.0830 0.2101 + 537OCO C1 1609 2.575 5.404 4.834 -0.1921 0.2724 0.0910 + 537OCO C2 1610 2.374 5.065 4.771 -0.5222 -0.0746 -0.1159 + 537OCO PC 1611 2.282 4.754 4.617 -0.3657 0.2237 0.5075 + 538OCO C1 1612 5.836 5.022 0.520 -0.0408 0.1185 0.1220 + 538OCO C2 1613 6.163 5.240 0.492 -0.0657 -0.1144 0.3374 + 538OCO PC 1614 6.481 5.177 0.416 0.2644 0.3189 -0.0769 + 539OCO C1 1615 2.078 2.086 0.742 0.0060 0.0693 0.0895 + 539OCO C2 1616 1.918 1.837 0.987 0.2676 0.0295 -0.3038 + 539OCO PC 1617 1.847 1.815 1.291 -0.1282 -0.0453 -0.1659 + 540OCO C1 1618 3.160 5.028 1.518 0.1952 0.2516 0.1714 + 540OCO C2 1619 2.824 5.045 1.495 -0.0142 -0.2050 -0.0327 + 540OCO PC 1620 2.557 5.163 1.630 -0.2595 0.1674 -0.1332 + 541OCO C1 1621 2.861 4.475 0.303 -0.0293 0.0282 0.0147 + 541OCO C2 1622 2.649 4.364 -0.036 -0.0167 -0.1332 0.6528 + 541OCO PC 1623 2.384 4.378 -0.278 -0.0605 0.1666 -0.3520 + 542OCO C1 1624 4.257 2.074 4.360 0.1517 -0.0891 -0.0347 + 542OCO C2 1625 4.485 2.372 4.476 -0.1310 0.0298 0.1557 + 542OCO PC 1626 4.640 2.658 4.465 0.4460 -0.1308 0.3205 + 543OCO C1 1627 0.608 5.657 4.086 -0.0995 0.1479 0.1174 + 543OCO C2 1628 0.438 5.520 3.760 0.2276 0.0472 -0.1216 + 543OCO PC 1629 0.145 5.601 3.586 -0.2135 -0.0989 -0.4540 + 544OCO C1 1630 3.139 0.107 4.653 0.0636 -0.1821 0.0302 + 544OCO C2 1631 2.961 0.450 4.640 0.1755 0.2499 -0.1199 + 544OCO PC 1632 3.016 0.775 4.619 0.1043 -0.1355 0.2387 + 545OCO C1 1633 5.389 3.630 4.580 -0.2908 -0.2902 0.0344 + 545OCO C2 1634 5.214 3.351 4.374 0.1292 -0.1686 -0.0344 + 545OCO PC 1635 4.972 3.140 4.497 0.0295 -0.0732 -0.0476 + 546OCO C1 1636 2.875 3.990 1.512 0.1138 0.2435 -0.1570 + 546OCO C2 1637 3.140 4.081 1.236 -0.2019 -0.2490 -0.2841 + 546OCO PC 1638 3.332 4.393 1.239 -0.2430 0.4549 0.1262 + 547OCO C1 1639 1.374 5.985 0.478 -0.0319 0.2364 -0.2127 + 547OCO C2 1640 1.427 5.674 0.765 0.3781 0.0798 0.2452 + 547OCO PC 1641 1.636 5.602 0.999 0.2345 0.1437 0.0163 + 548OCO C1 1642 4.583 3.847 4.233 -0.0856 -0.0350 -0.2074 + 548OCO C2 1643 4.304 3.947 4.488 -0.1502 -0.2688 0.0287 + 548OCO PC 1644 4.000 3.965 4.485 -0.3243 -0.1151 0.0849 + 549OCO C1 1645 1.830 5.270 3.643 -0.4442 0.0088 -0.1775 + 549OCO C2 1646 2.040 4.974 3.548 -0.1459 -0.0852 -0.0406 + 549OCO PC 1647 2.063 4.723 3.340 -0.0068 -0.1120 0.0242 + 550OCO C1 1648 4.482 3.101 4.544 -0.2117 0.1478 0.5003 + 550OCO C2 1649 4.265 3.086 4.212 0.1484 -0.0635 0.2883 + 550OCO PC 1650 3.997 3.244 4.065 0.0971 0.0833 -0.1292 + 551OCO C1 1651 1.991 3.894 0.594 -0.1003 0.2293 -0.0612 + 551OCO C2 1652 2.351 3.983 0.566 -0.1983 0.3151 0.0263 + 551OCO PC 1653 2.669 3.967 0.652 -0.2114 -0.2270 0.1908 + 552OCO C1 1654 5.130 1.463 2.252 -0.1393 0.0761 -0.2799 + 552OCO C2 1655 5.234 1.847 2.193 -0.0335 -0.3075 0.3248 + 552OCO PC 1656 5.420 2.078 2.336 -0.1141 -0.2321 0.2999 + 553OCO C1 1657 2.884 2.655 1.010 -0.0329 0.1762 -0.2329 + 553OCO C2 1658 2.714 2.750 1.334 -0.0880 -0.2569 -0.0791 + 553OCO PC 1659 2.552 2.993 1.599 0.1142 -0.0419 0.2571 + 554OCO C1 1660 2.694 0.625 4.389 0.0360 -0.0674 -0.0086 + 554OCO C2 1661 2.641 0.882 4.676 0.1475 -0.3486 -0.3361 + 554OCO PC 1662 2.629 0.964 4.992 0.1772 -0.0492 0.0172 + 555OCO C1 1663 4.089 2.984 2.780 0.3588 -0.0857 -0.0712 + 555OCO C2 1664 4.004 2.953 3.174 0.0165 -0.2831 0.2450 + 555OCO PC 1665 3.979 2.815 3.475 0.2939 -0.1810 -0.2030 + 556OCO C1 1666 1.134 0.402 1.386 -0.1064 -0.1766 -0.0844 + 556OCO C2 1667 1.233 0.786 1.443 -0.0066 0.0226 0.2531 + 556OCO PC 1668 1.490 1.008 1.538 -0.0693 0.1203 0.2281 + 557OCO C1 1669 1.472 4.570 0.003 0.0432 -0.5201 -0.4938 + 557OCO C2 1670 1.572 4.259 -0.128 0.2801 -0.3344 -0.1859 + 557OCO PC 1671 1.567 3.973 -0.359 -0.3538 0.3678 0.2092 + 558OCO C1 1672 4.530 2.356 3.142 -0.1004 -0.2706 -0.2269 + 558OCO C2 1673 4.822 2.549 2.924 0.1849 -0.3160 0.0497 + 558OCO PC 1674 5.156 2.585 2.776 0.0296 -0.1154 0.0075 + 559OCO C1 1675 0.158 1.823 4.496 0.0672 0.0324 -0.2519 + 559OCO C2 1676 0.124 1.440 4.361 0.0295 0.0533 0.0148 + 559OCO PC 1677 0.265 1.179 4.270 0.5041 -0.0090 0.1590 + 560OCO C1 1678 1.838 4.148 1.511 0.3510 0.0589 -0.3915 + 560OCO C2 1679 2.188 4.366 1.581 -0.3072 0.1509 -0.2702 + 560OCO PC 1680 2.232 4.723 1.627 -0.6131 -0.1794 0.1568 + 561OCO C1 1681 3.375 3.806 5.037 0.1323 0.2146 -0.1877 + 561OCO C2 1682 3.423 3.564 5.355 0.0808 0.3343 0.2231 + 561OCO PC 1683 3.688 3.441 5.531 -0.1419 0.2088 -0.1324 + 562OCO C1 1684 1.682 0.383 2.802 0.0486 -0.5891 -0.0727 + 562OCO C2 1685 1.312 0.489 2.694 0.1166 0.2275 0.1773 + 562OCO PC 1686 0.989 0.449 2.773 0.0599 0.0775 0.2569 + 563OCO C1 1687 5.012 0.590 3.834 0.1968 -0.0848 -0.0387 + 563OCO C2 1688 5.090 0.931 3.750 -0.3493 0.3384 0.2284 + 563OCO PC 1689 5.214 1.184 3.528 0.0673 0.2096 0.0458 + 564OCO C1 1690 3.432 5.644 1.564 0.1834 0.0605 0.1466 + 564OCO C2 1691 3.283 5.897 1.342 -0.4349 -0.1320 0.4743 + 564OCO PC 1692 3.169 6.235 1.364 -0.1163 -0.1517 0.0031 + 565OCO C1 1693 2.236 1.826 2.593 0.2253 0.1281 -0.3002 + 565OCO C2 1694 2.353 2.183 2.523 0.0605 -0.1028 -0.1784 + 565OCO PC 1695 2.606 2.423 2.640 0.1498 0.1471 0.0570 + 566OCO C1 1696 1.349 0.128 0.984 -0.2632 -0.0405 0.0939 + 566OCO C2 1697 1.630 0.037 0.785 -0.1540 0.1295 -0.3061 + 566OCO PC 1698 1.838 -0.241 0.667 -0.6105 -0.1394 -0.1336 + 567OCO C1 1699 1.633 4.709 2.263 0.0257 0.0028 0.2009 + 567OCO C2 1700 1.560 4.711 1.904 0.2053 0.0829 -0.1142 + 567OCO PC 1701 1.428 4.958 1.704 0.3600 -0.4692 -0.3258 + 568OCO C1 1702 0.791 1.594 3.958 0.3815 -0.0261 0.1424 + 568OCO C2 1703 0.840 1.292 3.723 0.0228 -0.1024 0.6204 + 568OCO PC 1704 0.846 1.169 3.434 -0.1696 -0.1027 0.1249 + 569OCO C1 1705 2.433 2.360 4.933 0.0791 -0.1692 -0.0239 + 569OCO C2 1706 2.119 2.119 4.919 -0.1398 0.3102 -0.1857 + 569OCO PC 1707 1.814 1.931 4.985 -0.1578 -0.3234 -0.0082 + 570OCO C1 1708 5.991 3.284 0.326 -0.1285 -0.0766 0.2276 + 570OCO C2 1709 5.983 3.681 0.307 0.2540 -0.2565 -0.1359 + 570OCO PC 1710 5.984 3.995 0.380 0.0043 -0.0614 -0.0161 + 571OCO C1 1711 5.238 4.883 4.877 -0.2102 -0.1331 -0.0274 + 571OCO C2 1712 4.990 5.022 4.604 0.4668 -0.0363 -0.1684 + 571OCO PC 1713 4.767 4.914 4.360 0.2334 -0.2255 0.0568 + 572OCO C1 1714 2.104 4.275 3.384 -0.2093 -0.2595 -0.2507 + 572OCO C2 1715 2.419 4.058 3.566 0.2319 0.1407 -0.0372 + 572OCO PC 1716 2.616 3.927 3.843 -0.0753 -0.0616 0.1886 + 573OCO C1 1717 1.458 2.017 4.781 0.2340 0.3080 -0.2477 + 573OCO C2 1718 1.199 2.206 4.633 -0.1426 0.2628 -0.1624 + 573OCO PC 1719 0.960 2.432 4.753 0.2552 -0.3050 0.1416 + 574OCO C1 1720 1.251 4.321 1.866 0.0157 0.1158 -0.0725 + 574OCO C2 1721 1.626 4.263 1.856 0.1132 -0.0801 -0.0877 + 574OCO PC 1722 1.957 4.174 1.898 0.1386 0.1125 0.0739 + 575OCO C1 1723 5.406 0.387 2.403 0.2524 0.1849 0.1569 + 575OCO C2 1724 5.403 0.172 2.726 0.1479 -0.1725 0.3537 + 575OCO PC 1725 5.597 -0.018 2.954 -0.1506 -0.1515 -0.0266 + 576OCO C1 1726 5.803 2.067 1.160 -0.4763 0.2870 -0.2164 + 576OCO C2 1727 5.926 2.155 1.481 -0.0492 -0.0577 -0.1257 + 576OCO PC 1728 6.009 2.003 1.848 -0.0525 -0.1568 -0.7401 + 577OCO C1 1729 4.891 0.207 1.248 0.0117 0.0725 -0.0618 + 577OCO C2 1730 4.578 0.020 1.392 -0.2373 0.2313 0.0147 + 577OCO PC 1731 4.459 -0.278 1.253 0.0411 -0.0120 0.0174 + 578OCO C1 1732 0.654 2.314 3.711 -0.0229 -0.0508 -0.1226 + 578OCO C2 1733 0.955 2.217 3.907 -0.2046 0.0326 -0.3558 + 578OCO PC 1734 1.138 2.302 4.169 0.1323 -0.2314 -0.3957 + 579OCO C1 1735 0.328 2.415 2.811 -0.1031 0.4769 0.2485 + 579OCO C2 1736 0.728 2.372 2.755 0.1009 0.0331 -0.2514 + 579OCO PC 1737 0.984 2.504 2.568 0.1294 -0.3427 0.0165 + 580OCO C1 1738 3.002 3.083 5.033 -0.1542 -0.0467 -0.0084 + 580OCO C2 1739 3.203 2.998 4.770 -0.0417 -0.1153 -0.2389 + 580OCO PC 1740 3.345 2.805 4.519 0.4730 -0.0103 0.2905 + 581OCO C1 1741 3.985 2.635 0.171 0.0357 -0.1945 0.4889 + 581OCO C2 1742 4.179 2.967 0.111 -0.3277 -0.1358 -0.1105 + 581OCO PC 1743 4.435 3.177 -0.027 -0.0375 -0.5617 0.2073 + 582OCO C1 1744 5.394 5.714 4.074 0.0304 -0.1465 0.0651 + 582OCO C2 1745 5.658 5.787 3.803 -0.4563 -0.0851 -0.1568 + 582OCO PC 1746 5.878 5.947 3.626 -0.2849 -0.1516 0.0163 + 583OCO C1 1747 3.524 5.475 2.682 0.5618 0.0696 -0.1567 + 583OCO C2 1748 3.431 5.821 2.819 -0.4345 0.2205 -0.0732 + 583OCO PC 1749 3.249 6.110 2.728 0.2080 -0.0452 -0.0016 + 584OCO C1 1750 4.171 4.299 0.447 0.4353 0.0256 0.5861 + 584OCO C2 1751 3.987 4.191 0.783 -0.0152 0.2363 0.1557 + 584OCO PC 1752 3.708 4.203 1.015 -0.2971 0.3193 -0.1938 + 585OCO C1 1753 1.986 5.802 2.037 -0.2148 0.0083 -0.1492 + 585OCO C2 1754 2.076 5.706 2.385 0.1559 -0.3083 0.0144 + 585OCO PC 1755 2.247 5.634 2.629 0.1800 -0.0328 0.2105 + 586OCO C1 1756 1.177 0.078 4.641 -0.0352 -0.3260 -0.0813 + 586OCO C2 1757 0.824 0.184 4.537 0.3560 0.1009 0.1100 + 586OCO PC 1758 0.647 0.201 4.247 -0.2259 -0.0068 0.2618 + 587OCO C1 1759 4.160 0.744 0.960 -0.0901 0.1765 -0.1748 + 587OCO C2 1760 4.101 1.071 1.071 -0.0036 0.3594 -0.2753 + 587OCO PC 1761 4.211 1.341 0.942 0.1141 -0.3020 -0.1950 + 588OCO C1 1762 3.770 1.003 4.372 -0.0132 -0.1423 -0.1193 + 588OCO C2 1763 3.603 0.654 4.232 0.0289 -0.4142 0.2112 + 588OCO PC 1764 3.464 0.573 3.910 -0.3117 0.0868 0.1411 + 589OCO C1 1765 1.041 3.988 2.054 0.0965 0.1618 0.0635 + 589OCO C2 1766 0.928 3.959 2.433 0.1349 0.2465 0.1673 + 589OCO PC 1767 0.713 3.802 2.656 0.2131 -0.0391 -0.1557 + 590OCO C1 1768 0.969 1.830 4.586 -0.4297 0.1893 0.0458 + 590OCO C2 1769 0.787 1.529 4.428 0.0828 -0.0729 -0.3074 + 590OCO PC 1770 0.797 1.199 4.234 -0.1926 -0.2964 -0.1409 + 591OCO C1 1771 1.368 3.491 3.299 0.0661 0.2395 0.5058 + 591OCO C2 1772 1.581 3.215 3.322 -0.0956 -0.2607 0.0344 + 591OCO PC 1773 1.569 2.899 3.436 -0.1140 0.0110 0.1962 + 592OCO C1 1774 0.601 4.114 0.888 -0.2497 -0.1670 0.0617 + 592OCO C2 1775 0.366 3.931 0.595 -0.0467 -0.2049 0.1198 + 592OCO PC 1776 0.383 3.943 0.265 0.0797 0.2418 0.3254 + 593OCO C1 1777 5.907 2.194 4.371 -0.0374 0.3065 0.3456 + 593OCO C2 1778 5.812 2.303 4.730 0.0924 -0.2215 -0.0023 + 593OCO PC 1779 5.976 2.359 5.046 0.0292 -0.1892 0.5755 + 594OCO C1 1780 1.875 5.985 1.648 0.3051 -0.3264 0.0418 + 594OCO C2 1781 1.519 5.883 1.566 0.2555 -0.1032 0.2267 + 594OCO PC 1782 1.256 5.764 1.317 0.0826 -0.0690 -0.0842 + 595OCO C1 1783 2.202 2.107 3.020 0.1721 0.2155 -0.2998 + 595OCO C2 1784 1.998 2.357 3.239 -0.1534 -0.1967 -0.1733 + 595OCO PC 1785 1.773 2.539 3.221 0.3215 0.0053 0.0074 + 596OCO C1 1786 5.574 5.718 4.759 -0.0465 -0.1869 -0.1237 + 596OCO C2 1787 5.740 5.752 5.117 -0.0621 -0.2528 -0.5423 + 596OCO PC 1788 5.746 5.729 5.512 -0.0373 -0.0412 0.1100 + 597OCO C1 1789 5.205 1.453 3.945 -0.4411 0.2522 0.0607 + 597OCO C2 1790 5.396 1.737 4.151 0.3029 0.0746 -0.1861 + 597OCO PC 1791 5.592 1.696 4.449 0.0503 -0.0161 -0.1144 + 598OCO C1 1792 3.811 1.008 3.887 -0.2145 0.2189 -0.4036 + 598OCO C2 1793 3.764 1.244 3.588 0.3212 0.3978 -0.1512 + 598OCO PC 1794 3.701 1.201 3.270 -0.1043 -0.0434 -0.2085 + 599OCO C1 1795 2.281 0.587 4.592 -0.0524 0.3403 0.0268 + 599OCO C2 1796 2.364 0.648 4.985 0.1449 -0.0197 0.1642 + 599OCO PC 1797 2.657 0.552 5.152 -0.2822 0.1967 0.0509 + 600OCO C1 1798 5.615 3.190 4.559 -0.1688 0.0384 0.0175 + 600OCO C2 1799 5.915 3.261 4.274 0.1764 -0.1377 -0.2509 + 600OCO PC 1800 5.884 3.466 3.939 -0.1512 -0.0020 -0.2203 + 601OCO C1 1801 4.106 0.450 0.590 -0.2106 -0.0699 0.0489 + 601OCO C2 1802 3.941 0.115 0.612 0.1034 -0.0485 -0.2097 + 601OCO PC 1803 3.723 -0.151 0.732 0.0141 -0.4209 0.2360 + 602OCO C1 1804 0.247 0.400 2.091 -0.2835 0.3840 -0.2069 + 602OCO C2 1805 0.367 0.579 1.785 0.1880 -0.2130 -0.3435 + 602OCO PC 1806 0.387 0.914 1.624 -0.1893 0.1379 -0.0876 + 603OCO C1 1807 3.233 3.061 1.357 -0.2791 0.0811 -0.2289 + 603OCO C2 1808 3.159 3.325 1.600 0.0020 0.0266 0.0866 + 603OCO PC 1809 3.126 3.657 1.697 -0.4800 0.3979 -0.3944 + 604OCO C1 1810 0.175 3.883 1.607 0.1432 0.2333 -0.1623 + 604OCO C2 1811 0.108 3.717 1.926 0.0174 0.1958 -0.1480 + 604OCO PC 1812 0.233 3.456 2.142 0.0049 -0.0343 -0.3929 + 605OCO C1 1813 3.133 0.302 2.370 -0.0434 0.0671 -0.0625 + 605OCO C2 1814 2.910 0.035 2.464 -0.1673 0.2433 0.2107 + 605OCO PC 1815 2.745 -0.192 2.714 -0.3189 -0.3825 -0.1401 + 606OCO C1 1816 3.363 3.627 3.438 0.1292 -0.1768 0.1565 + 606OCO C2 1817 3.466 3.324 3.182 -0.2603 -0.0944 0.0822 + 606OCO PC 1818 3.369 3.295 2.822 -0.0599 -0.2365 0.0699 + 607OCO C1 1819 3.850 5.458 3.298 0.0733 -0.0308 -0.3169 + 607OCO C2 1820 4.059 5.376 3.614 0.2667 -0.2939 -0.1927 + 607OCO PC 1821 4.064 5.528 3.960 -0.1309 -0.3442 0.0256 + 608OCO C1 1822 5.207 4.852 0.400 -0.3217 -0.1718 -0.0288 + 608OCO C2 1823 5.525 4.708 0.573 0.0909 -0.0897 -0.1979 + 608OCO PC 1824 5.746 4.696 0.832 0.1285 0.1156 -0.1138 + 609OCO C1 1825 2.231 2.503 4.581 -0.0838 -0.0833 0.1394 + 609OCO C2 1826 2.553 2.299 4.529 0.2635 0.1259 -0.0989 + 609OCO PC 1827 2.903 2.365 4.576 0.0601 -0.0828 0.0798 + 610OCO C1 1828 1.383 0.749 2.122 0.0970 0.0665 0.1671 + 610OCO C2 1829 1.685 0.483 2.236 -0.1230 0.0865 0.0328 + 610OCO PC 1830 2.023 0.478 2.328 0.3113 -0.1125 0.0651 + 611OCO C1 1831 0.658 4.036 2.155 -0.0351 -0.3929 -0.0445 + 611OCO C2 1832 0.536 3.732 1.954 0.0317 0.2725 -0.1103 + 611OCO PC 1833 0.606 3.546 1.675 -0.0251 0.0886 0.1123 + 612OCO C1 1834 0.183 6.053 2.420 0.0967 -0.0122 0.0925 + 612OCO C2 1835 0.527 6.080 2.526 0.1820 0.0547 -0.0041 + 612OCO PC 1836 0.825 5.890 2.563 -0.0337 0.2922 0.0795 + 613OCO C1 1837 1.887 1.293 0.096 0.0426 0.4001 -0.0125 + 613OCO C2 1838 1.637 1.553 0.073 0.1044 -0.1037 -0.0044 + 613OCO PC 1839 1.369 1.816 0.061 -0.3580 0.2259 0.1325 + 614OCO C1 1840 4.674 1.675 1.579 -0.3017 -0.0020 0.3863 + 614OCO C2 1841 4.412 1.896 1.761 0.2080 -0.4611 -0.0934 + 614OCO PC 1842 4.076 1.930 1.859 -0.6157 -0.2202 0.1326 + 615OCO C1 1843 0.147 5.988 0.202 -0.0768 -0.3833 -0.2296 + 615OCO C2 1844 0.055 5.909 -0.169 -0.0777 -0.0035 0.1428 + 615OCO PC 1845 0.220 5.968 -0.478 0.2196 0.2705 -0.3132 + 616OCO C1 1846 1.181 5.659 2.268 -0.0351 0.2710 -0.2370 + 616OCO C2 1847 0.843 5.546 2.252 0.0735 -0.0215 -0.1603 + 616OCO PC 1848 0.563 5.636 2.190 0.1840 -0.1924 -0.3569 + 617OCO C1 1849 2.689 0.567 3.929 -0.0080 -0.0570 0.0702 + 617OCO C2 1850 2.445 0.416 3.676 -0.2916 -0.1887 -0.3718 + 617OCO PC 1851 2.147 0.220 3.706 0.0649 0.1965 -0.1249 + 618OCO C1 1852 3.732 2.715 1.413 -0.1693 0.0137 -0.0392 + 618OCO C2 1853 3.807 2.988 1.661 -0.2187 -0.2369 -0.0455 + 618OCO PC 1854 4.002 3.208 1.788 0.2405 0.0784 -0.3015 + 619OCO C1 1855 4.598 5.360 2.637 0.4670 -0.0696 -0.5133 + 619OCO C2 1856 4.510 5.707 2.646 0.4601 -0.3816 -0.0436 + 619OCO PC 1857 4.469 6.024 2.794 0.2115 0.1712 -0.1311 + 620OCO C1 1858 5.850 0.711 4.083 -0.0698 0.2036 -0.1769 + 620OCO C2 1859 5.736 0.390 3.844 -0.2377 -0.0532 -0.2271 + 620OCO PC 1860 5.515 0.222 3.806 -0.0721 -0.0614 0.0884 + 621OCO C1 1861 4.639 4.068 1.997 -0.1039 0.2344 -0.0110 + 621OCO C2 1862 5.039 3.984 1.985 0.3374 0.1979 -0.2423 + 621OCO PC 1863 5.377 3.918 1.909 0.2487 0.0360 -0.1521 + 622OCO C1 1864 5.542 1.217 1.906 0.0144 -0.0087 0.0847 + 622OCO C2 1865 5.155 1.124 1.950 0.1062 0.2356 0.1402 + 622OCO PC 1866 4.835 1.136 2.121 0.0344 -0.1879 0.0613 + 623OCO C1 1867 3.716 5.983 1.715 0.0557 0.1420 0.2181 + 623OCO C2 1868 3.637 6.142 1.431 -0.1261 0.0505 0.5023 + 623OCO PC 1869 3.702 6.211 1.119 0.2156 -0.0347 0.0907 + 624OCO C1 1870 1.544 2.898 3.006 0.1302 0.3894 -0.1513 + 624OCO C2 1871 1.329 2.640 3.108 -0.0829 -0.0665 0.2077 + 624OCO PC 1872 1.161 2.395 2.930 -0.2042 0.2367 -0.2301 + 625OCO C1 1873 2.678 2.449 2.238 0.0378 0.2144 -0.1258 + 625OCO C2 1874 2.765 2.319 1.857 -0.0389 -0.4392 0.3967 + 625OCO PC 1875 2.698 2.248 1.508 -0.1480 0.3622 -0.0546 + 626OCO C1 1876 3.824 1.714 1.471 -0.2385 -0.1652 0.2844 + 626OCO C2 1877 4.018 1.483 1.717 -0.0281 0.7202 0.3535 + 626OCO PC 1878 4.247 1.404 1.924 -0.4596 -0.4789 -0.0866 + 627OCO C1 1879 2.535 1.733 0.460 0.2360 -0.2532 0.0740 + 627OCO C2 1880 2.713 1.833 0.159 -0.0106 0.2323 -0.2354 + 627OCO PC 1881 2.698 2.004 -0.193 -0.0400 -0.1336 0.0113 + 628OCO C1 1882 0.084 3.728 2.898 0.0872 0.1124 -0.3398 + 628OCO C2 1883 0.300 3.442 2.829 -0.1465 0.0030 -0.0264 + 628OCO PC 1884 0.553 3.248 2.861 -0.2957 -0.0848 0.2929 + 629OCO C1 1885 4.254 2.079 3.604 -0.0618 0.2798 -0.0081 + 629OCO C2 1886 4.222 1.887 3.237 -0.3191 0.1116 -0.0031 + 629OCO PC 1887 4.344 1.792 2.958 -0.2241 -0.3798 0.0062 + 630OCO C1 1888 1.883 0.706 4.551 -0.0012 -0.2955 0.0406 + 630OCO C2 1889 2.107 1.003 4.692 0.1170 -0.1788 0.0406 + 630OCO PC 1890 2.333 1.269 4.618 -0.1707 -0.3077 -0.4035 + 631OCO C1 1891 0.448 2.888 2.882 -0.1560 0.2137 0.0174 + 631OCO C2 1892 0.597 2.887 2.508 0.1408 0.0843 -0.1083 + 631OCO PC 1893 0.596 2.946 2.157 0.0927 0.1820 0.2524 + 632OCO C1 1894 5.297 3.376 0.342 0.1670 0.1772 -0.3525 + 632OCO C2 1895 5.259 3.706 0.196 0.0385 0.1480 -0.1334 + 632OCO PC 1896 5.116 3.892 -0.015 -0.1375 -0.4096 -0.3597 + 633OCO C1 1897 5.468 5.290 4.202 0.1304 0.1839 0.4192 + 633OCO C2 1898 5.462 5.144 4.525 -0.2474 0.0660 0.2611 + 633OCO PC 1899 5.696 5.130 4.762 -0.3157 0.0766 0.0778 + 634OCO C1 1900 1.752 0.004 1.178 -0.0338 0.1290 0.3246 + 634OCO C2 1901 2.032 -0.173 1.058 0.0344 0.1682 -0.0327 + 634OCO PC 1902 2.228 -0.409 0.933 0.3585 -0.1960 -0.3771 + 635OCO C1 1903 3.740 2.579 0.958 0.0025 0.0921 0.2329 + 635OCO C2 1904 4.032 2.716 0.681 0.0528 -0.0538 0.1401 + 635OCO PC 1905 4.319 2.880 0.613 -0.0156 -0.1328 0.1682 + 636OCO C1 1906 1.899 3.042 2.663 -0.1354 -0.3106 0.2204 + 636OCO C2 1907 2.271 3.040 2.662 -0.2131 0.3004 -0.3580 + 636OCO PC 1908 2.593 2.908 2.788 0.1823 0.6048 0.2145 + 637OCO C1 1909 0.576 3.482 3.909 0.2366 0.0291 -0.2532 + 637OCO C2 1910 0.681 3.143 3.844 -0.1084 0.3140 -0.1667 + 637OCO PC 1911 0.500 2.829 3.984 -0.0032 -0.4873 -0.1600 + 638OCO C1 1912 2.825 0.998 3.907 0.1330 -0.0463 -0.0263 + 638OCO C2 1913 2.444 0.950 3.869 0.1198 0.4128 0.1152 + 638OCO PC 1914 2.135 1.010 3.690 -0.1391 -0.0051 0.0375 + 639OCO C1 1915 2.673 0.010 2.043 0.2981 0.1649 0.0312 + 639OCO C2 1916 2.408 -0.084 1.845 -0.0135 0.2087 -0.1413 + 639OCO PC 1917 2.368 -0.177 1.548 -0.4519 0.0097 -0.1693 + 640OCO C1 1918 0.977 5.922 4.975 0.0898 0.1339 -0.0780 + 640OCO C2 1919 1.243 5.718 4.892 0.0569 0.2476 0.0038 + 640OCO PC 1920 1.441 5.526 4.776 0.2652 0.0680 -0.1601 + 641OCO C1 1921 1.254 1.322 3.736 0.0375 0.4445 -0.1111 + 641OCO C2 1922 1.166 1.029 3.889 0.1845 0.0339 0.0486 + 641OCO PC 1923 0.995 0.749 3.895 -0.2744 0.0718 0.2911 + 642OCO C1 1924 2.831 1.228 1.501 0.0795 -0.0773 -0.1757 + 642OCO C2 1925 2.689 1.488 1.304 0.2491 0.0419 -0.1158 + 642OCO PC 1926 2.752 1.794 1.272 0.0738 0.1094 -0.1406 + 643OCO C1 1927 3.213 3.604 1.225 -0.2191 0.1647 -0.0471 + 643OCO C2 1928 3.483 3.755 1.504 0.1369 -0.1827 0.3542 + 643OCO PC 1929 3.771 3.626 1.600 0.1332 -0.1510 0.0840 + 644OCO C1 1930 3.484 0.906 3.491 -0.0986 0.1880 -0.0798 + 644OCO C2 1931 3.209 1.129 3.452 -0.1032 0.0490 -0.0929 + 644OCO PC 1932 3.030 1.396 3.315 0.0958 -0.2697 -0.1445 + 645OCO C1 1933 3.460 0.392 1.894 -0.0556 -0.1050 0.0933 + 645OCO C2 1934 3.556 0.369 2.248 0.0781 -0.0614 -0.0191 + 645OCO PC 1935 3.597 0.170 2.531 0.2794 0.1199 0.2251 + 646OCO C1 1936 4.225 2.005 1.299 0.2231 0.0492 -0.0504 + 646OCO C2 1937 3.982 1.849 1.051 0.4549 0.1461 -0.1413 + 646OCO PC 1938 3.827 1.592 0.896 0.2101 -0.1475 0.2834 + 647OCO C1 1939 5.899 2.771 5.018 0.3420 -0.0765 0.4185 + 647OCO C2 1940 5.653 2.888 5.326 -0.1684 -0.3364 -0.3619 + 647OCO PC 1941 5.389 3.006 5.562 0.2258 0.2373 0.0829 + 648OCO C1 1942 3.344 4.606 0.269 -0.2041 0.1403 0.0759 + 648OCO C2 1943 3.399 5.017 0.167 0.2521 0.2252 -0.0311 + 648OCO PC 1944 3.360 5.318 0.010 0.2042 0.1221 -0.1595 + 649OCO C1 1945 0.438 6.015 0.798 -0.0239 -0.0254 -0.0709 + 649OCO C2 1946 0.353 6.267 0.495 -0.0407 0.0497 0.1002 + 649OCO PC 1947 0.318 6.519 0.285 0.5196 -0.0961 -0.0675 + 650OCO C1 1948 5.858 3.593 2.176 -0.3602 0.1016 0.0034 + 650OCO C2 1949 5.708 3.516 2.452 0.2294 -0.0004 0.2267 + 650OCO PC 1950 5.389 3.479 2.614 0.1082 0.1376 0.2008 + 651OCO C1 1951 0.689 2.544 1.222 0.1856 -0.2790 -0.2932 + 651OCO C2 1952 0.679 2.187 1.032 -0.1026 0.2856 -0.0714 + 651OCO PC 1953 0.883 1.979 0.922 -0.0468 -0.1382 0.0797 + 652OCO C1 1954 4.847 2.080 1.541 -0.3233 0.0151 0.0187 + 652OCO C2 1955 5.166 2.199 1.357 0.0279 0.2449 0.4768 + 652OCO PC 1956 5.370 2.247 1.038 -0.2353 -0.2137 0.2345 + 653OCO C1 1957 2.275 1.545 3.505 0.1616 0.2493 0.2801 + 653OCO C2 1958 2.026 1.782 3.428 0.2481 0.1632 0.0769 + 653OCO PC 1959 1.859 2.069 3.525 -0.1051 -0.0300 -0.3468 + 654OCO C1 1960 3.872 1.863 4.865 0.0976 0.1243 0.2883 + 654OCO C2 1961 3.504 1.821 4.678 -0.1145 -0.3719 0.1199 + 654OCO PC 1962 3.382 1.850 4.323 0.0551 -0.0879 0.1094 + 655OCO C1 1963 3.187 4.679 0.724 0.0370 0.4245 0.0371 + 655OCO C2 1964 3.484 4.698 0.946 0.2777 -0.1937 0.0241 + 655OCO PC 1965 3.821 4.712 0.990 0.1684 -0.1383 0.1539 + 656OCO C1 1966 4.453 3.860 0.481 -0.0679 0.5613 0.2950 + 656OCO C2 1967 4.374 3.986 0.114 0.1025 -0.3696 0.3156 + 656OCO PC 1968 4.515 4.085 -0.190 0.1563 -0.5886 -0.1334 + 657OCO C1 1969 0.588 6.042 2.074 -0.2063 0.0093 -0.1117 + 657OCO C2 1970 0.962 5.855 1.933 0.3292 0.3589 -0.0229 + 657OCO PC 1971 1.221 5.703 1.802 0.0985 0.5722 0.0781 + 658OCO C1 1972 5.427 0.076 4.547 0.1815 -0.1926 0.1449 + 658OCO C2 1973 5.604 0.274 4.887 -0.1583 0.2846 0.3528 + 658OCO PC 1974 5.528 0.544 5.096 0.0313 -0.0583 0.1574 + 659OCO C1 1975 3.289 1.005 4.083 -0.3437 -0.3948 -0.0491 + 659OCO C2 1976 3.168 0.672 4.193 -0.1873 -0.1593 -0.2062 + 659OCO PC 1977 3.259 0.342 4.187 -0.0548 0.2154 -0.1969 + 660OCO C1 1978 4.552 1.244 3.216 -0.0622 0.1826 0.0283 + 660OCO C2 1979 4.194 1.156 3.090 0.3649 0.2386 0.2855 + 660OCO PC 1980 4.119 1.083 2.713 0.3361 0.2103 0.0656 + 661OCO C1 1981 0.628 4.796 0.674 -0.1014 0.0231 0.0176 + 661OCO C2 1982 1.003 4.935 0.729 0.1040 0.2552 0.4082 + 661OCO PC 1983 1.328 4.779 0.739 -0.1573 -0.1291 -0.2617 + 662OCO C1 1984 5.057 0.132 3.996 -0.2582 0.1184 -0.0481 + 662OCO C2 1985 4.761 0.317 4.095 -0.1759 -0.3661 -0.0703 + 662OCO PC 1986 4.426 0.358 4.064 0.0862 -0.1464 0.1312 + 663OCO C1 1987 0.443 4.275 4.858 0.2431 -0.0967 -0.2740 + 663OCO C2 1988 0.699 4.012 4.802 0.1656 0.1555 -0.1501 + 663OCO PC 1989 1.014 3.941 4.627 0.0375 -0.3171 0.0182 + 664OCO C1 1990 2.136 2.994 1.716 0.2555 -0.0834 0.0408 + 664OCO C2 1991 2.190 2.609 1.843 0.0802 -0.3618 -0.0874 + 664OCO PC 1992 2.232 2.450 2.174 -0.0936 -0.3080 -0.0535 + 665OCO C1 1993 3.290 4.091 4.672 -0.3253 -0.1153 -0.3519 + 665OCO C2 1994 3.016 3.871 4.554 -0.1596 0.0433 0.1014 + 665OCO PC 1995 2.742 3.827 4.728 0.4540 0.3118 0.2468 + 666OCO C1 1996 0.971 5.613 4.310 0.3198 -0.0890 0.0490 + 666OCO C2 1997 0.802 5.612 4.654 0.4047 -0.0168 -0.0967 + 666OCO PC 1998 0.675 5.438 4.972 0.0476 -0.0605 0.0040 + 667OCO C1 1999 1.365 3.245 4.278 -0.1285 -0.0658 0.1704 + 667OCO C2 2000 1.430 2.896 4.179 0.0677 -0.0349 -0.7275 + 667OCO PC 2001 1.352 2.631 3.991 0.0975 0.1052 -0.2146 + 668OCO C1 2002 1.740 3.973 1.120 -0.2775 -0.0938 -0.0536 + 668OCO C2 2003 2.068 3.824 1.049 0.0269 0.1024 -0.0705 + 668OCO PC 2004 2.391 3.740 1.137 0.1898 0.0744 0.0988 + 669OCO C1 2005 1.389 1.150 0.963 -0.2419 0.1632 0.0643 + 669OCO C2 2006 1.254 1.417 1.184 0.0520 -0.0784 0.0051 + 669OCO PC 2007 1.185 1.461 1.502 -0.0623 -0.0425 0.6436 + 670OCO C1 2008 2.075 3.107 3.432 0.1242 -0.5803 -0.0983 + 670OCO C2 2009 2.005 3.276 3.109 -0.3165 0.3369 0.1761 + 670OCO PC 2010 2.046 3.424 2.778 0.0429 0.0629 -0.1372 + 671OCO C1 2011 1.251 3.965 3.351 -0.1072 -0.0201 0.1911 + 671OCO C2 2012 1.278 3.673 3.672 0.2313 0.2310 0.4657 + 671OCO PC 2013 1.256 3.575 3.998 -0.4343 -0.0349 -0.1039 + 672OCO C1 2014 5.831 0.190 1.132 0.1663 0.1726 0.0169 + 672OCO C2 2015 5.815 0.607 1.041 0.0496 0.0788 0.0327 + 672OCO PC 2016 5.808 0.807 0.741 -0.1322 0.1031 -0.0130 + 673OCO C1 2017 0.061 2.600 3.184 -0.1392 0.4494 0.3516 + 673OCO C2 2018 -0.142 2.380 2.922 -0.3927 -0.0728 -0.0742 + 673OCO PC 2019 -0.408 2.300 2.811 0.0403 -0.2082 0.2249 + 674OCO C1 2020 5.887 0.984 2.659 -0.1387 -0.1261 0.1576 + 674OCO C2 2021 6.006 0.863 2.995 -0.2194 0.1187 -0.0553 + 674OCO PC 2022 6.275 0.790 3.182 0.1191 0.2799 -0.2254 + 675OCO C1 2023 2.345 2.908 4.566 0.3727 -0.0657 -0.1279 + 675OCO C2 2024 2.387 3.019 4.949 0.0566 -0.1178 -0.0112 + 675OCO PC 2025 2.581 3.233 5.171 0.0065 0.0749 0.0785 + 676OCO C1 2026 1.651 1.392 3.954 -0.1992 0.1421 -0.2790 + 676OCO C2 2027 1.654 1.042 4.067 -0.0899 -0.0035 0.0725 + 676OCO PC 2028 1.526 0.717 4.022 -0.1399 -0.0117 -0.3147 + 677OCO C1 2029 2.007 1.623 4.817 -0.3966 -0.3517 -0.1486 + 677OCO C2 2030 1.654 1.582 4.663 0.0125 -0.1662 0.4800 + 677OCO PC 2031 1.315 1.657 4.669 -0.1138 0.0031 -0.1092 + 678OCO C1 2032 1.142 4.330 4.596 -0.0452 -0.3121 -0.0120 + 678OCO C2 2033 1.138 4.149 4.941 -0.2928 -0.1166 0.0464 + 678OCO PC 2034 1.380 3.930 5.085 0.4308 -0.1004 -0.2579 + 679OCO C1 2035 0.527 5.872 1.309 -0.0417 0.3252 0.2692 + 679OCO C2 2036 0.330 5.614 1.084 -0.0420 0.3386 -0.3429 + 679OCO PC 2037 0.349 5.368 0.837 -0.0865 0.0163 0.0245 + 680OCO C1 2038 0.862 2.069 1.853 -0.0477 -0.1775 -0.1401 + 680OCO C2 2039 1.020 1.869 1.585 -0.0162 -0.0694 -0.0205 + 680OCO PC 2040 1.016 1.770 1.249 -0.5106 -0.1804 0.1478 + 681OCO C1 2041 3.194 0.688 3.124 0.0824 0.0705 -0.1170 + 681OCO C2 2042 3.325 0.359 3.373 0.3420 0.0397 -0.2580 + 681OCO PC 2043 3.327 0.113 3.577 -0.2648 -0.0887 -0.0063 + 682OCO C1 2044 2.571 3.222 3.066 0.3806 0.0286 0.1132 + 682OCO C2 2045 2.383 3.557 3.086 -0.0389 0.2520 -0.0506 + 682OCO PC 2046 2.230 3.868 3.162 -0.1177 -0.1710 -0.2360 + 683OCO C1 2047 4.324 4.485 0.001 -0.3261 -0.0635 0.1780 + 683OCO C2 2048 4.281 4.829 0.195 -0.2110 0.0692 0.2827 + 683OCO PC 2049 4.401 5.174 0.230 -0.2177 -0.2034 0.0604 + 684OCO C1 2050 1.280 2.363 0.469 -0.0706 0.2975 -0.3061 + 684OCO C2 2051 1.482 2.534 0.739 -0.2754 0.0160 -0.5683 + 684OCO PC 2052 1.487 2.700 1.061 0.0692 0.3279 -0.1101 + 685OCO C1 2053 5.326 0.597 0.807 -0.0943 0.0545 -0.0076 + 685OCO C2 2054 4.917 0.511 0.909 -0.1389 0.0244 -0.0691 + 685OCO PC 2055 4.600 0.421 0.972 0.0569 0.2001 0.0166 + 686OCO C1 2056 3.247 1.442 1.034 -0.1235 0.0172 0.1618 + 686OCO C2 2057 3.438 1.535 0.722 0.2262 0.3668 -0.2004 + 686OCO PC 2058 3.629 1.641 0.515 0.2400 -0.1899 0.1828 + 687OCO C1 2059 1.000 0.268 0.260 -0.1195 -0.1559 0.0360 + 687OCO C2 2060 1.309 0.110 0.036 0.0991 0.1629 -0.1019 + 687OCO PC 2061 1.576 -0.122 -0.090 -0.2555 0.3071 -0.0004 + 688OCO C1 2062 0.395 1.304 3.455 0.0471 0.1993 -0.1274 + 688OCO C2 2063 0.478 1.641 3.593 0.0738 -0.2018 0.0579 + 688OCO PC 2064 0.695 1.913 3.657 0.2891 -0.0267 0.1422 + 689OCO C1 2065 1.597 4.681 2.708 -0.1210 0.1705 0.0940 + 689OCO C2 2066 1.439 4.859 3.047 -0.2003 -0.2345 0.0575 + 689OCO PC 2067 1.332 4.972 3.332 -0.0668 0.3261 -0.0103 + 690OCO C1 2068 5.528 2.894 0.971 -0.2299 0.1824 0.2204 + 690OCO C2 2069 5.763 2.713 1.169 0.0616 0.1678 -0.0721 + 690OCO PC 2070 5.946 2.689 1.486 -0.0527 -0.0885 -0.3474 + 691OCO C1 2071 3.932 3.830 1.225 0.1051 0.3252 0.0403 + 691OCO C2 2072 4.076 4.171 1.257 -0.2598 0.1424 -0.1389 + 691OCO PC 2073 4.065 4.548 1.308 -0.0331 0.0485 -0.3678 + 692OCO C1 2074 2.005 1.441 2.694 -0.0460 -0.2180 0.2662 + 692OCO C2 2075 2.145 1.107 2.509 0.1375 -0.3745 -0.1784 + 692OCO PC 2076 2.283 0.813 2.497 -0.0538 0.3291 -0.1533 + 693OCO C1 2077 3.870 4.490 3.454 -0.1644 -0.1639 0.2630 + 693OCO C2 2078 3.763 4.391 3.110 0.1250 0.2493 0.1325 + 693OCO PC 2079 3.572 4.528 2.918 -0.2313 0.3598 0.3553 + 694OCO C1 2080 5.038 2.576 1.797 -0.1790 -0.3132 0.0888 + 694OCO C2 2081 5.229 2.209 1.801 0.1020 -0.6238 -0.1100 + 694OCO PC 2082 5.517 2.034 1.884 0.0037 0.4258 -0.0593 + 695OCO C1 2083 3.329 0.851 1.672 0.4779 -0.0048 -0.0495 + 695OCO C2 2084 3.130 0.648 1.442 -0.0643 -0.0413 0.3434 + 695OCO PC 2085 2.797 0.507 1.459 0.0268 0.0794 0.1513 + 696OCO C1 2086 5.958 2.408 2.487 0.1637 -0.0726 -0.4591 + 696OCO C2 2087 6.211 2.256 2.231 0.1436 0.0449 -0.1531 + 696OCO PC 2088 6.394 2.115 1.971 -0.0210 0.0449 0.0505 + 697OCO C1 2089 4.065 2.979 2.291 0.0784 0.4078 -0.2165 + 697OCO C2 2090 4.190 3.323 2.322 0.3035 -0.0583 0.0332 + 697OCO PC 2091 4.452 3.538 2.168 0.0760 -0.0126 -0.1672 + 698OCO C1 2092 4.343 4.914 4.170 -0.1523 -0.0247 -0.0523 + 698OCO C2 2093 4.350 4.728 4.463 -0.1464 0.0646 -0.1513 + 698OCO PC 2094 4.262 4.406 4.473 -0.1659 0.1753 0.0905 + 699OCO C1 2095 0.508 0.511 0.735 0.3380 -0.0233 -0.3576 + 699OCO C2 2096 0.800 0.661 0.643 -0.1145 0.3526 0.1034 + 699OCO PC 2097 0.917 0.901 0.495 -0.2404 -0.3276 -0.1432 + 700OCO C1 2098 3.601 5.062 2.719 0.2919 -0.0161 0.0400 + 700OCO C2 2099 3.219 5.126 2.885 -0.0483 0.0324 0.1750 + 700OCO PC 2100 2.949 5.078 3.075 0.0840 0.2768 -0.1746 + 701OCO C1 2101 3.586 3.322 1.380 -0.0325 -0.1342 -0.0620 + 701OCO C2 2102 3.537 3.276 1.007 -0.0929 -0.2476 -0.0618 + 701OCO PC 2103 3.331 3.424 0.789 -0.3737 0.3055 -0.0561 + 702OCO C1 2104 5.078 2.113 2.754 0.2990 -0.7366 0.2770 + 702OCO C2 2105 5.036 2.206 3.099 -0.2535 -0.1100 0.1268 + 702OCO PC 2106 4.957 2.471 3.333 -0.0945 -0.0773 -0.1624 + 703OCO C1 2107 2.906 4.535 2.064 -0.2603 -0.1647 0.0813 + 703OCO C2 2108 2.740 4.219 2.223 0.1178 0.0019 -0.0289 + 703OCO PC 2109 2.876 3.985 2.403 -0.2469 -0.1447 0.1650 + 704OCO C1 2110 0.353 0.039 1.636 0.0311 0.1167 0.1335 + 704OCO C2 2111 -0.012 0.049 1.590 0.0873 -0.4857 -0.0015 + 704OCO PC 2112 -0.325 0.022 1.628 0.3480 0.2747 0.1741 + 705OCO C1 2113 1.500 0.880 2.587 0.2324 -0.4618 0.1863 + 705OCO C2 2114 1.790 0.904 2.391 -0.0655 0.1927 0.0469 + 705OCO PC 2115 2.011 0.912 2.136 -0.1331 0.2476 0.1838 + 706OCO C1 2116 3.637 3.707 2.933 -0.1889 -0.2160 0.4267 + 706OCO C2 2117 3.955 3.864 2.792 -0.3707 0.0135 0.0034 + 706OCO PC 2118 4.187 4.049 2.939 0.1552 -0.3154 0.0045 + 707OCO C1 2119 2.752 3.049 2.392 0.0633 -0.2162 0.1718 + 707OCO C2 2120 3.126 2.906 2.407 0.0729 0.1725 -0.1160 + 707OCO PC 2121 3.425 2.838 2.554 0.3391 0.0349 -0.1953 + 708OCO C1 2122 0.140 2.003 3.019 0.1393 0.0192 0.0903 + 708OCO C2 2123 0.239 1.654 3.002 -0.1431 -0.0444 -0.0334 + 708OCO PC 2124 0.545 1.498 2.850 -0.2075 0.0695 0.0640 + 709OCO C1 2125 1.855 5.026 3.118 0.1312 0.0452 -0.1374 + 709OCO C2 2126 2.193 5.213 3.176 0.4087 -0.2310 -0.4034 + 709OCO PC 2127 2.431 5.398 3.043 0.3734 -0.2689 0.0659 + 710OCO C1 2128 0.986 4.299 0.732 0.0515 0.1281 0.0296 + 710OCO C2 2129 1.335 4.345 0.821 -0.0503 0.1072 -0.5185 + 710OCO PC 2130 1.607 4.420 0.728 0.1130 0.2315 0.4815 + 711OCO C1 2131 3.803 3.718 0.119 -0.2745 -0.0127 0.2363 + 711OCO C2 2132 3.733 3.731 -0.284 -0.0051 0.2791 0.0299 + 711OCO PC 2133 3.571 3.857 -0.539 -0.4012 0.0714 0.2427 + 712OCO C1 2134 4.924 0.798 0.537 -0.2035 0.2126 0.1235 + 712OCO C2 2135 4.907 0.684 0.172 -0.0318 -0.0805 -0.1369 + 712OCO PC 2136 4.775 0.743 -0.130 0.1711 0.1977 -0.0931 + 713OCO C1 2137 0.340 2.275 3.273 -0.1512 0.6275 -0.1982 + 713OCO C2 2138 0.047 2.271 3.437 0.2143 0.1049 -0.2282 + 713OCO PC 2139 -0.309 2.234 3.398 0.0084 -0.3583 -0.0224 + 714OCO C1 2140 4.824 3.349 0.938 -0.0511 -0.1055 -0.0695 + 714OCO C2 2141 4.715 3.121 1.240 -0.0212 -0.1854 0.0109 + 714OCO PC 2142 4.811 2.980 1.542 -0.2774 0.0526 0.1127 + 715OCO C1 2143 1.794 5.413 0.663 -0.1989 -0.0231 0.1592 + 715OCO C2 2144 1.968 5.335 1.021 0.1487 -0.3130 -0.0577 + 715OCO PC 2145 2.050 5.483 1.350 -0.3285 -0.3516 -0.2291 + 716OCO C1 2146 2.105 1.433 1.278 0.3707 0.0761 -0.0083 + 716OCO C2 2147 2.325 1.737 1.433 -0.4232 -0.4229 0.0131 + 716OCO PC 2148 2.552 1.861 1.705 0.0406 0.0568 0.1210 + 717OCO C1 2149 0.616 0.388 2.399 0.0914 0.0226 0.4032 + 717OCO C2 2150 0.991 0.272 2.326 -0.2159 -0.2695 0.0977 + 717OCO PC 2151 1.341 0.166 2.269 0.4139 0.1536 -0.3698 + 718OCO C1 2152 3.551 0.716 2.600 -0.0369 0.0720 0.0242 + 718OCO C2 2153 3.171 0.670 2.674 0.0467 0.2682 0.1292 + 718OCO PC 2154 2.978 0.396 2.766 -0.3388 0.1702 0.1055 + 719OCO C1 2155 5.538 5.352 3.756 -0.0001 0.2871 0.2376 + 719OCO C2 2156 5.920 5.311 3.740 0.1790 -0.1238 0.2734 + 719OCO PC 2157 6.211 5.179 3.877 -0.2611 0.5927 -0.0694 + 720OCO C1 2158 3.791 2.188 0.128 -0.1193 0.3966 0.0244 + 720OCO C2 2159 3.976 1.969 0.400 0.2012 0.1652 0.2413 + 720OCO PC 2160 4.119 1.752 0.639 -0.4702 -0.2873 0.1808 + 721OCO C1 2161 6.001 4.568 1.159 0.2551 -0.0361 -0.2775 + 721OCO C2 2162 5.750 4.585 1.458 -0.2066 -0.0983 0.3974 + 721OCO PC 2163 5.440 4.620 1.575 0.2084 -0.0827 -0.3394 + 722OCO C1 2164 2.848 1.582 2.965 -0.0337 0.3519 0.2617 + 722OCO C2 2165 2.613 1.354 3.174 0.0666 0.6764 -0.0787 + 722OCO PC 2166 2.486 1.150 3.392 -0.0292 0.0646 -0.0595 + 723OCO C1 2167 3.112 4.201 0.475 -0.1394 -0.2141 -0.1373 + 723OCO C2 2168 3.407 4.353 0.659 0.3281 0.1712 0.3006 + 723OCO PC 2169 3.704 4.475 0.619 0.0924 0.0065 -0.2186 + 724OCO C1 2170 4.249 5.559 3.162 0.1245 0.2650 0.2993 + 724OCO C2 2171 4.024 5.901 3.057 -0.1231 0.4420 0.1332 + 724OCO PC 2172 3.848 6.174 2.860 -0.3592 0.1527 0.1516 + 725OCO C1 2173 4.244 1.738 3.975 -0.1932 0.2123 -0.2318 + 725OCO C2 2174 4.616 1.649 3.901 -0.1971 -0.4333 -0.1056 + 725OCO PC 2175 4.918 1.810 3.923 -0.0089 0.4591 -0.0464 + 726OCO C1 2176 4.481 2.587 3.473 0.2196 -0.2412 0.2739 + 726OCO C2 2177 4.167 2.505 3.693 -0.0852 -0.1971 0.4765 + 726OCO PC 2178 3.895 2.530 3.872 -0.1497 0.4744 0.2259 + 727OCO C1 2179 0.814 5.137 0.239 -0.0479 0.2287 -0.2091 + 727OCO C2 2180 0.558 4.829 0.217 0.0226 -0.1076 -0.3571 + 727OCO PC 2181 0.468 4.471 0.184 -0.2104 -0.0574 -0.3108 + 728OCO C1 2182 4.682 2.148 3.631 -0.2949 0.1720 -0.0737 + 728OCO C2 2183 5.069 2.204 3.760 -0.1091 -0.1745 -0.0141 + 728OCO PC 2184 5.408 2.258 3.614 -0.0818 0.1381 0.0666 + 729OCO C1 2185 2.024 1.179 0.441 0.0566 0.1495 -0.0719 + 729OCO C2 2186 2.297 1.130 0.613 -0.2020 0.1314 -0.4916 + 729OCO PC 2187 2.427 0.841 0.769 -0.0579 0.0069 -0.1895 + 730OCO C1 2188 4.086 2.580 4.415 -0.4080 0.2492 -0.2185 + 730OCO C2 2189 4.328 2.545 4.096 0.2541 -0.0171 0.1269 + 730OCO PC 2190 4.576 2.598 3.894 -0.1609 0.3762 -0.0367 + 731OCO C1 2191 4.615 0.743 3.268 0.0057 0.2652 -0.6004 + 731OCO C2 2192 4.668 0.675 3.635 0.1916 -0.3034 0.2817 + 731OCO PC 2193 4.602 0.858 3.937 0.1063 -0.0884 0.3976 + 732OCO C1 2194 1.776 3.107 3.955 0.2394 -0.4913 -0.3592 + 732OCO C2 2195 1.482 3.193 3.752 -0.1963 0.1574 0.1141 + 732OCO PC 2196 1.122 3.223 3.724 0.2783 0.2391 -0.3198 + 733OCO C1 2197 1.730 0.824 1.853 0.0178 -0.0128 -0.3173 + 733OCO C2 2198 1.596 0.482 1.826 -0.2323 -0.1013 -0.2803 + 733OCO PC 2199 1.411 0.186 1.804 -0.2426 0.1713 0.3505 + 734OCO C1 2200 0.055 1.916 4.946 0.2123 -0.0606 -0.0560 + 734OCO C2 2201 0.172 2.040 5.325 0.0180 -0.1028 0.2075 + 734OCO PC 2202 0.011 2.112 5.612 0.4825 0.0120 0.0464 + 735OCO C1 2203 3.202 4.478 4.547 0.0511 -0.2228 -0.1215 + 735OCO C2 2204 3.124 4.246 4.272 -0.0037 0.3269 0.0611 + 735OCO PC 2205 2.842 4.028 4.180 -0.0681 0.1990 -0.0895 + 736OCO C1 2206 5.829 4.627 4.625 -0.1958 0.1173 0.6404 + 736OCO C2 2207 5.713 4.542 4.973 -0.2945 -0.0211 -0.2094 + 736OCO PC 2208 5.679 4.359 5.272 -0.0709 -0.0684 0.0608 + 737OCO C1 2209 4.773 4.792 1.861 0.0379 -0.1271 0.1554 + 737OCO C2 2210 5.057 5.103 1.765 0.1356 -0.0147 0.0835 + 737OCO PC 2211 5.347 5.178 1.735 -0.2099 0.2931 0.2482 + 738OCO C1 2212 3.975 5.823 2.655 0.3616 0.1985 0.0227 + 738OCO C2 2213 4.108 6.171 2.465 -0.0300 0.1698 -0.2805 + 738OCO PC 2214 4.035 6.508 2.485 0.0318 0.1818 -0.1441 + 739OCO C1 2215 3.260 1.541 2.756 -0.0552 -0.0192 0.1464 + 739OCO C2 2216 3.567 1.554 3.010 0.0389 -0.0449 -0.1881 + 739OCO PC 2217 3.928 1.558 3.067 0.0714 -0.0427 -0.0712 + 740OCO C1 2218 4.884 5.285 2.103 -0.0370 -0.1476 0.3099 + 740OCO C2 2219 4.871 5.096 2.413 -0.4452 0.1597 -0.2376 + 740OCO PC 2220 4.835 5.057 2.751 -0.2367 0.0415 0.1179 + 741OCO C1 2221 1.026 1.486 2.186 -0.2535 -0.0423 -0.1237 + 741OCO C2 2222 1.326 1.323 2.019 -0.2285 -0.3299 0.1351 + 741OCO PC 2223 1.662 1.218 2.066 -0.0972 0.0463 0.1500 + 742OCO C1 2224 4.198 2.177 2.280 0.1194 -0.1103 0.2416 + 742OCO C2 2225 4.441 1.890 2.209 0.2610 -0.0067 -0.0647 + 742OCO PC 2226 4.696 1.583 2.203 0.1450 -0.4330 -0.2568 + 743OCO C1 2227 0.382 4.825 3.679 0.0184 0.0331 0.0781 + 743OCO C2 2228 0.582 4.570 3.716 -0.1852 0.0641 0.3042 + 743OCO PC 2229 0.745 4.268 3.688 0.0725 -0.1322 -0.1887 + 744OCO C1 2230 2.353 2.207 1.780 -0.0587 0.1014 0.1402 + 744OCO C2 2231 2.130 1.918 1.763 -0.2174 -0.1649 0.2541 + 744OCO PC 2232 1.997 1.591 1.770 -0.0889 -0.2517 0.0124 + 745OCO C1 2233 0.754 6.004 0.376 -0.1056 -0.2016 0.1485 + 745OCO C2 2234 0.959 5.870 0.625 -0.0468 0.2316 0.2985 + 745OCO PC 2235 0.976 5.744 0.937 -0.2117 -0.0621 0.6563 + 746OCO C1 2236 4.859 3.949 1.413 0.1946 -0.1172 -0.1916 + 746OCO C2 2237 5.083 3.712 1.591 -0.2300 0.1962 0.2478 + 746OCO PC 2238 5.345 3.466 1.652 0.0932 0.0035 0.3117 + 747OCO C1 2239 2.624 2.269 0.220 0.1304 -0.1043 0.0514 + 747OCO C2 2240 2.351 2.074 0.273 -0.1784 -0.1211 -0.0472 + 747OCO PC 2241 2.194 1.776 0.181 0.0871 0.0232 -0.0989 + 748OCO C1 2242 0.924 0.139 0.945 -0.0572 0.2451 -0.1906 + 748OCO C2 2243 0.966 0.001 1.275 -0.2778 0.4871 -0.2025 + 748OCO PC 2244 1.020 0.025 1.569 -0.1029 -0.2183 0.0655 + 749OCO C1 2245 3.252 1.099 2.466 -0.0524 -0.0329 -0.2207 + 749OCO C2 2246 3.484 1.194 2.754 -0.0305 0.0727 0.3049 + 749OCO PC 2247 3.723 1.012 2.861 0.1847 -0.1283 -0.3124 + 750OCO C1 2248 1.049 3.302 4.764 0.1780 0.2375 0.1459 + 750OCO C2 2249 0.998 3.498 4.433 -0.3796 -0.1152 -0.0004 + 750OCO PC 2250 0.837 3.667 4.228 0.0132 -0.0938 -0.3093 + 6.06429 6.06429 5.05357 From 780a2fbc72ff1c42d8e716259d48dd4d7e2ded89 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 20:13:05 +0100 Subject: [PATCH 16/49] [WIP] solvation --- doc/examples/martini/martini-benzene.ipynb | 182 +++++++++++++++++++-- 1 file changed, 165 insertions(+), 17 deletions(-) diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb index 0e0d1b28..d04cc75f 100644 --- a/doc/examples/martini/martini-benzene.ipynb +++ b/doc/examples/martini/martini-benzene.ipynb @@ -19,7 +19,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -29,18 +29,24 @@ "import requests as req\n", "from zipfile import ZipFile\n", "\n", + "\n", "HERE = Path(\".\")\n", + "MARTINI_FF = HERE / \"martini.ff\"\n", + "\n", + "MARTINI_ITP = MARTINI_FF / \"forcefield.itp\"\n", + "MARTINI_IONS = MARTINI_FF / \"martini_v3.0.0_ions_v1.itp\"\n", + "MARTINI_SMALL_MOLS = MARTINI_FF / \"martini_v3.0.0_small_molecules_v1.itp\"\n", + "MARTINI_SOLVENTS = MARTINI_FF / \"martini_v3.0.0_solvents_v1.itp\"\n", + "BENZENE_ITP = MARTINI_FF / \"BENZ.itp\"\n", "\n", - "MARTINI_ITP = HERE / \"martini_v3.0.0.itp\"\n", - "MARTINI_IONS = HERE / \"martini_v3.0.0_ions_v1.itp\"\n", - "MARTINI_SMALL_MOLS = HERE / \"martini_v3.0.0_small_molecules_v1.itp\"\n", - "MARTINI_SOLVENTS = HERE / \"martini_v3.0.0_solvents_v1.itp\"\n", "MARTINI_WATER = HERE / \"water.gro\"\n", "MARTINI_OCTANOL = HERE / \"octanol.gro\"\n", + "MARTINI_BENZENE = MARTINI_FF / \"output-conect.pdb\"\n", + "\n", + "EM_FILE = MARTINI_FF / \"em.mdp\"\n", + "EQ_FILE = MARTINI_FF / \"eq.mdp\"\n", + "RUN_FILE = MARTINI_FF / \"run.mdp\"\n", "\n", - "EM_FILE = HERE / \"em.mdp\"\n", - "EQ_FILE = HERE / \"eq.mdp\"\n", - "RUN_FILE = HERE / \"run.mdp\"\n", "\n", "def download_file(\n", " url: str, out: Optional[Path] = None, chunk_size: int = 128, overwrite: bool = False\n", @@ -61,13 +67,14 @@ "\n", "\n", "ZIP_DOWNLOAD = {\n", - " HERE / \"BENZ.itp\": \"https://mad.ibcp.fr/api/molecule/download?id=731653322400583591&filename=BENZ.zip\"\n", + " HERE\n", + " / \"BENZ.itp\": \"https://mad.ibcp.fr/api/molecule/download?id=731653322400583591&filename=BENZ.zip\"\n", "}\n", "DOWNLOADS = {\n", - " MARTINI_ITP: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0.itp\",\n", - " MARTINI_IONS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_ions_v1.itp\",\n", - " MARTINI_SMALL_MOLS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_small_molecules_v1.itp\",\n", - " MARTINI_SOLVENTS: \"https://github.com/marrink-lab/martini-forcefields/blob/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_solvents_v1.itp\",\n", + " MARTINI_ITP: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0.itp\",\n", + " MARTINI_IONS: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_ions_v1.itp\",\n", + " MARTINI_SMALL_MOLS: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_small_molecules_v1.itp\",\n", + " MARTINI_SOLVENTS: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_solvents_v1.itp\",\n", "}\n", "DOWNLOADS.update(ZIP_DOWNLOAD)\n", "\n", @@ -76,14 +83,118 @@ "\n", "for zip_file in ZIP_DOWNLOAD.keys():\n", " with ZipFile(zip_file, \"r\") as zip_ref:\n", - " zip_ref.extractall(HERE)" + " zip_ref.extractall(MARTINI_FF)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This should have downloaded several files to your workspace.\n", + "\n", + "We also need to make a `watermodels.dat` file in the `martini.ff` subdirectory.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "56" + ] + }, + "execution_count": 2, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "WATERMODEL_DAT = MARTINI_FF / \"watermodels.dat\"\n", + "\n", + "WATERMODEL_DAT.write_text(\"martini-water\\tMARTINI-WATER\\tMartini default water model.\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "This should have downloaded several files to your workspace." + "Next, we set up the files for the Martini 3.0 forcefield." + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "from mdpow.forcefields import Forcefield, GromacsSolventModel\n", + "\n", + "MARTINI = Forcefield(\n", + " \"Martini\",\n", + " solvent_models={\n", + " \"water\": GromacsSolventModel(\n", + " identifier=\"martini-water\", itp=MARTINI_SOLVENTS.absolute(), coordinates=MARTINI_WATER.absolute()\n", + " ),\n", + " \"octanol\": GromacsSolventModel(\n", + " identifier=\"octanol\", itp=MARTINI_SOLVENTS.absolute(), coordinates=MARTINI_OCTANOL.absolute()\n", + " ),\n", + " },\n", + " forcefield_dir=MARTINI_FF.absolute(),\n", + " ions_itp=MARTINI_IONS.absolute(),\n", + " default_water_itp=MARTINI_SOLVENTS.absolute(),\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{'name': 'Martini', 'solvent_models': {'water': {'identifier': 'martini-water', 'name': 'MARTINI-WATER', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': PosixPath('/home/awsm/MDPOW/doc/examples/martini/water.gro'), 'description': None, 'forcefield': 'OPLS-AA'}, 'octanol': {'identifier': 'octanol', 'name': 'OCTANOL', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': PosixPath('/home/awsm/MDPOW/doc/examples/martini/octanol.gro'), 'description': None, 'forcefield': 'OPLS-AA'}}, 'forcefield_dir': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff'), 'ions_itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_ions_v1.itp'), 'default_water_itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp')}\n" + ] + } + ], + "source": [ + "from dataclasses import asdict\n", + "\n", + "martini_dict = asdict(MARTINI)\n", + "print(martini_dict)" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "ename": "ValueError", + "evalue": "tip4p is not a valid water model for Martini.", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[12], line 3\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[39mfrom\u001b[39;00m \u001b[39mmdpow\u001b[39;00m\u001b[39m.\u001b[39;00m\u001b[39mequil\u001b[39;00m \u001b[39mimport\u001b[39;00m WaterSimulation\n\u001b[0;32m----> 3\u001b[0m sim \u001b[39m=\u001b[39m WaterSimulation(molecule\u001b[39m=\u001b[39;49m\u001b[39m\"\u001b[39;49m\u001b[39mBENZ\u001b[39;49m\u001b[39m\"\u001b[39;49m, ff_class\u001b[39m=\u001b[39;49mMARTINI)\n\u001b[1;32m 4\u001b[0m sim\u001b[39m.\u001b[39mtopology(\u001b[39mstr\u001b[39m(BENZENE_ITP))\n\u001b[1;32m 5\u001b[0m sim\u001b[39m.\u001b[39msolvate(struct\u001b[39m=\u001b[39mMARTINI_BENZENE)\n", + "File \u001b[0;32m~/MDPOW/mdpow/equil.py:251\u001b[0m, in \u001b[0;36mSimulation.__init__\u001b[0;34m(self, molecule, ff_class, **kwargs)\u001b[0m\n\u001b[1;32m 249\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39mforcefield \u001b[39m=\u001b[39m forcefield\n\u001b[1;32m 250\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39msolvent_type \u001b[39m=\u001b[39m solvent\n\u001b[0;32m--> 251\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39msolventmodel_identifier \u001b[39m=\u001b[39m forcefields\u001b[39m.\u001b[39;49mget_solvent_identifier(\n\u001b[1;32m 252\u001b[0m solvent,\n\u001b[1;32m 253\u001b[0m model\u001b[39m=\u001b[39;49msolventmodel,\n\u001b[1;32m 254\u001b[0m forcefield\u001b[39m=\u001b[39;49mforcefield,\n\u001b[1;32m 255\u001b[0m )\n\u001b[1;32m 256\u001b[0m \u001b[39mif\u001b[39;00m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39msolventmodel_identifier \u001b[39mis\u001b[39;00m \u001b[39mNone\u001b[39;00m:\n\u001b[1;32m 257\u001b[0m msg \u001b[39m=\u001b[39m \u001b[39m\"\u001b[39m\u001b[39mNo parameters for solvent \u001b[39m\u001b[39m{0}\u001b[39;00m\u001b[39m and solventmodel \u001b[39m\u001b[39m{1}\u001b[39;00m\u001b[39m available.\u001b[39m\u001b[39m\"\u001b[39m\u001b[39m.\u001b[39mformat(\n\u001b[1;32m 258\u001b[0m solvent, solventmodel\n\u001b[1;32m 259\u001b[0m )\n", + "File \u001b[0;32m~/MDPOW/mdpow/forcefields.py:417\u001b[0m, in \u001b[0;36mget_solvent_identifier\u001b[0;34m(solvent_type, model, forcefield)\u001b[0m\n\u001b[1;32m 415\u001b[0m \u001b[39mreturn\u001b[39;00m identifier\n\u001b[1;32m 416\u001b[0m \u001b[39melse\u001b[39;00m:\n\u001b[0;32m--> 417\u001b[0m \u001b[39mraise\u001b[39;00m \u001b[39mValueError\u001b[39;00m(\n\u001b[1;32m 418\u001b[0m \u001b[39mf\u001b[39m\u001b[39m\"\u001b[39m\u001b[39m{\u001b[39;00midentifier\u001b[39m}\u001b[39;00m\u001b[39m is not a valid water model for \u001b[39m\u001b[39m{\u001b[39;00mforcefield\u001b[39m.\u001b[39mname\u001b[39m}\u001b[39;00m\u001b[39m.\u001b[39m\u001b[39m\"\u001b[39m\n\u001b[1;32m 419\u001b[0m )\n\u001b[1;32m 421\u001b[0m \u001b[39mif\u001b[39;00m model \u001b[39mnot\u001b[39;00m \u001b[39min\u001b[39;00m forcefield\u001b[39m.\u001b[39msolvent_models:\n\u001b[1;32m 422\u001b[0m \u001b[39mif\u001b[39;00m solvent_type \u001b[39min\u001b[39;00m forcefield\u001b[39m.\u001b[39msolvent_models:\n", + "\u001b[0;31mValueError\u001b[0m: tip4p is not a valid water model for Martini." + ] + } + ], + "source": [ + "from mdpow.equil import WaterSimulation\n", + "\n", + "sim = WaterSimulation(molecule=\"BENZ\", ff_class=MARTINI)\n", + "sim.topology(str(BENZENE_ITP))\n", + "sim.solvate(struct=MARTINI_BENZENE)\n", + "sim.energy_minimize()\n", + "sim.MD_relaxed(runtime=5) # should be at least 1e3 ps for production not just 5 ps" ] }, { @@ -92,8 +203,45 @@ "metadata": {}, "outputs": [], "source": [ + "\n", + "# run simulation externally or use MDrunner\n", + "# (see docs for using mpi etc)\n", "import gromacs\n", - "from mdpow import equil, forcefields, fep" + "\n", + "r = gromacs.run.MDrunner(\n", + " dirname=sim.dirs[\"MD_relaxed\"],\n", + " deffnm=\"md\",\n", + " c=\"md.pdb\",\n", + " cpi=True,\n", + " append=True,\n", + " v=True,\n", + ")\n", + "r.run() # runs mdrun in the python shell\n", + "\n", + "\n", + "sim.MD(\n", + " runtime=10, qscript=[\"local.sh\"]\n", + ") # should be at least 10e3 ps for production, not just 10 ps\n", + "# run simulation\n", + "r = gromacs.run.MDrunner(\n", + " dirname=sim.dirs[\"MD_NPT\"], deffnm=\"md\", c=\"md.pdb\", cpi=True, append=True, v=True\n", + ")\n", + "r.run() # runs mdrun in the python shell\n", + "\n", + "\n", + "import mdpow.fep\n", + "\n", + "gwat = mdpow.fep.Ghyd(simulation=sim, runtime=10)\n", + "gwat.setup()\n", + "\n", + "# run multiple simulations on cluster\n", + "\n", + "\n", + "O = mdpow.equil.OctanolSimulation(molecule=\"BNZ\")\n", + "O.topology(\"benzene.itp\")\n", + "O.solvate(struct=\"benzene.pdb\")\n", + "O.energy_minimize()\n", + "O.MD_relaxed(runtime=0.5)" ] } ], @@ -113,7 +261,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.11.4" + "version": "3.11.5" }, "orig_nbformat": 4 }, From 636677645de9006e7034f00de144aaad3da30bca Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 20:20:06 +0100 Subject: [PATCH 17/49] Make default water model forcefield-specific --- mdpow/equil.py | 10 ++++--- mdpow/forcefields.py | 53 ++++++++++++++------------------- mdpow/tests/test_forcefields.py | 8 ++--- 3 files changed, 32 insertions(+), 39 deletions(-) diff --git a/mdpow/equil.py b/mdpow/equil.py index 92d4de5b..3bdc4a92 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -169,10 +169,12 @@ def __init__( *solvent* 'water' or 'octanol' or 'cyclohexane' or 'wetoctanol' or 'toluene' *solventmodel* - ``None`` chooses the default (e.g, :data:`mdpow.forcefields.DEFAULT_WATER_MODEL` - for ``solvent == "water"``. Other options are the models defined in - :data:`mdpow.forcefields.GROMACS_WATER_MODELS`. At the moment, there are no - alternative parameterizations included for other solvents. + ``None`` chooses the default (e.g, the + :class:`mdpow.forcefields.Forcefield` default water model for + ``solvent == "water"``. Other options are the models defined in + :data:`mdpow.forcefields.GROMACS_WATER_MODELS`. At the moment, + there are no alternative parameterizations included for other + solvents. *mdp* dict with keys corresponding to the stages ``energy_minimize``, ``MD_restrained``, ``MD_relaxed``, diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 44a9221a..d922ef37 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -17,7 +17,6 @@ files. .. autodata:: DEFAULT_FORCEFIELD -.. autodata:: DEFAULT_WATER_MODEL Solvent models @@ -216,20 +215,8 @@ def _create_water_models(watermodelsdat: Path) -> Dict[str, GromacsSolventModel] ), } -#: Use the default water model unless another water model is chosen in the -#: :ref:`run input file ` file by setting the -#: ``setup.watermodel`` parameter. -#: -#: .. warning:: -#: Select the native water model **manually** and do not rely on the default -#: set here. For CHARMM/GAFF the CHARMM TIP3P model is recommended. -#: For AMBER/GAFF the TIP3P mdeol is often used. Choosing the correct water model -#: is a *scientific* decision that *you* have to make conscientiously. -#: -DEFAULT_WATER_MODEL = "tip4p" - -def get_water_model(watermodel=DEFAULT_WATER_MODEL): +def get_water_model(watermodel="tip4p"): """Return a :class:`GromacsSolventModel` corresponding to identifier *watermodel*""" try: @@ -251,6 +238,7 @@ class Forcefield: forcefield_dir: Path ions_itp: Path default_water_itp: Path + default_water_model: str = "tip4p" def __post_init__(self): """Check that the provided paths exist and populate the :attr:`water_models`.""" @@ -329,6 +317,7 @@ def __repr__(self) -> str: CHARMM_FF_DIR, CHARMM_FF_DIR / "ions.itp", CHARMM_FF_DIR / "tip3p.itp", + default_water_model="tip3p", ) AMBER_FF_DIR = TOP_DIR / "amber99sb.ff" @@ -351,6 +340,7 @@ def __repr__(self) -> str: AMBER_FF_DIR, AMBER_FF_DIR / "ions.itp", AMBER_FF_DIR / "tip3p.itp", + default_water_model="tip3p", ) ALL_FORCEFIELDS: Dict[str, Forcefield] = { @@ -382,23 +372,21 @@ def get_solvent_identifier( """Get the identifier for a solvent model. The identifier is needed to access a water model (i.e., a - :class:`GromacsSolventModel`) through - :func:`get_solvent_model`. Because we have multiple water models - but only limited other solvents, the organization of these models - is a bit convoluted and it is best to obtain the desired water - model in these two steps:: + :class:`GromacsSolventModel`) through :func:`get_solvent_model`. Because we + have multiple water models but only limited other solvents, the organization + of these models is a bit convoluted and it is best to obtain the desired + water model in these two steps:: - identifier = get_solvent_identifier("water", model="tip3p") - model = get_solvent_model(identifier) + identifier = get_solvent_identifier("water", model="tip3p") model = + get_solvent_model(identifier) - For ``solvent_type`` *water*: either provide ``None`` or "water" - for the specific ``model`` (and the default - :data:`DEFAULT_WATER_MODEL` will be selected, or a specific water - model such as "tip3p" or "spce" (see - :data:`GROMACS_WATER_MODELS`). For other "octanol" or "wetoctanol" - of OPLS-AA forcefield, the ``model`` is used to select a specific - model. For other solvents and forcefields, "model" is not required. + For ``solvent_type`` *water*: either provide ``None`` or "water" for the + specific ``model`` (and the default water model for the :class:`Forcefield` + will be selected, or a specific water model such as "tip3p" or "spce" (see + :data:`GROMACS_WATER_MODELS`). For other "octanol" or "wetoctanol" of + OPLS-AA forcefield, the ``model`` is used to select a specific model. For + other solvents and forcefields, "model" is not required. :Raises ValueError: If there is no identifier found for the combination. @@ -408,7 +396,9 @@ def get_solvent_identifier( forcefield = _get_forcefield(forcefield) if solvent_type == "water": - identifier = DEFAULT_WATER_MODEL if model in [None, "water"] else model + identifier = ( + forcefield.default_water_model if model in [None, "water"] else model + ) if identifier in forcefield.water_models: return identifier @@ -431,13 +421,14 @@ def get_solvent_identifier( def get_solvent_model(identifier, forcefield: Union[Forcefield, str] = OPLS_AA): """Return a :class:`GromacsSolventModel` corresponding to identifier *identifier*. - If identifier is "water" then the :data:`DEFAULT_WATER_MODEL` is assumed. + If identifier is "water" then the default water model for the :class:`Forcefield` is assumed. + """ if isinstance(forcefield, str): forcefield = _get_forcefield(forcefield) if identifier == "water": - identifier = DEFAULT_WATER_MODEL + identifier = forcefield.default_water_model try: return forcefield.water_models[identifier] except KeyError: diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py index 9efd509f..6d361a94 100644 --- a/mdpow/tests/test_forcefields.py +++ b/mdpow/tests/test_forcefields.py @@ -63,7 +63,7 @@ def test_solvent(self, solvent_name): class TestWatermodels(object): @staticmethod def test_default_water_model(): - assert mdpow.forcefields.DEFAULT_WATER_MODEL == "tip4p" + assert mdpow.forcefields.OPLS_AA.default_water_model == "tip4p" def test_watermodelsdat(self): included_watermodels = open(mdpow.config.topfiles["watermodels.dat"]).read() @@ -93,7 +93,7 @@ def _simple_line_parser(string): @staticmethod def test_get_water_model(): - model = mdpow.forcefields.DEFAULT_WATER_MODEL + model = mdpow.forcefields.OPLS_AA.default_water_model assert ( mdpow.forcefields.get_water_model(model) is mdpow.forcefields.GROMACS_WATER_MODELS[model] @@ -109,7 +109,7 @@ class TestSolventModels(object): @staticmethod def test_get_solvent_default_water(): model = "water" - defaultmodel = mdpow.forcefields.DEFAULT_WATER_MODEL + defaultmodel = mdpow.forcefields.OPLS_AA.default_water_model assert ( mdpow.forcefields.get_solvent_model(model) == mdpow.forcefields.GROMACS_WATER_MODELS[defaultmodel] @@ -157,7 +157,7 @@ def test_get_solvent_toluene(self, forcefield): def test_get_solvent_identifier_default_is_water(): assert ( mdpow.forcefields.get_solvent_identifier("water") - is mdpow.forcefields.DEFAULT_WATER_MODEL + is mdpow.forcefields.OPLS_AA.default_water_model ) @pytest.mark.parametrize("model", WATERMODELS) From 301111e2afe98788e9432656c4a6f37695804772 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 20:34:06 +0100 Subject: [PATCH 18/49] [WIP] use new default water models --- doc/examples/martini/martini-benzene.ipynb | 55 +++++++++++++--------- 1 file changed, 34 insertions(+), 21 deletions(-) diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb index d04cc75f..f309c44c 100644 --- a/doc/examples/martini/martini-benzene.ipynb +++ b/doc/examples/martini/martini-benzene.ipynb @@ -126,7 +126,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 11, "metadata": {}, "outputs": [], "source": [ @@ -136,54 +136,66 @@ " \"Martini\",\n", " solvent_models={\n", " \"water\": GromacsSolventModel(\n", - " identifier=\"martini-water\", itp=MARTINI_SOLVENTS.absolute(), coordinates=MARTINI_WATER.absolute()\n", + " identifier=\"martini-water\",\n", + " itp=MARTINI_SOLVENTS.absolute(),\n", + " coordinates=MARTINI_WATER.absolute(),\n", + " forcefield=\"Martini\",\n", " ),\n", " \"octanol\": GromacsSolventModel(\n", - " identifier=\"octanol\", itp=MARTINI_SOLVENTS.absolute(), coordinates=MARTINI_OCTANOL.absolute()\n", + " identifier=\"octanol\",\n", + " itp=MARTINI_SOLVENTS.absolute(),\n", + " coordinates=MARTINI_OCTANOL.absolute(),\n", + " forcefield=\"Martini\",\n", " ),\n", " },\n", " forcefield_dir=MARTINI_FF.absolute(),\n", " ions_itp=MARTINI_IONS.absolute(),\n", " default_water_itp=MARTINI_SOLVENTS.absolute(),\n", + " default_water_model=\"martini-water\",\n", ")" ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 12, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "{'name': 'Martini', 'solvent_models': {'water': {'identifier': 'martini-water', 'name': 'MARTINI-WATER', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': PosixPath('/home/awsm/MDPOW/doc/examples/martini/water.gro'), 'description': None, 'forcefield': 'OPLS-AA'}, 'octanol': {'identifier': 'octanol', 'name': 'OCTANOL', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': PosixPath('/home/awsm/MDPOW/doc/examples/martini/octanol.gro'), 'description': None, 'forcefield': 'OPLS-AA'}}, 'forcefield_dir': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff'), 'ions_itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_ions_v1.itp'), 'default_water_itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp')}\n" + "water\n", + "\n", + "octanol\n", + "\n" ] } ], "source": [ "from dataclasses import asdict\n", "\n", - "martini_dict = asdict(MARTINI)\n", - "print(martini_dict)" + "for solvent_name, solvent_model in MARTINI.solvent_models.items():\n", + " print(solvent_name)\n", + " print(solvent_model)" ] }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 6, "metadata": {}, "outputs": [ { - "ename": "ValueError", - "evalue": "tip4p is not a valid water model for Martini.", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[12], line 3\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[39mfrom\u001b[39;00m \u001b[39mmdpow\u001b[39;00m\u001b[39m.\u001b[39;00m\u001b[39mequil\u001b[39;00m \u001b[39mimport\u001b[39;00m WaterSimulation\n\u001b[0;32m----> 3\u001b[0m sim \u001b[39m=\u001b[39m WaterSimulation(molecule\u001b[39m=\u001b[39;49m\u001b[39m\"\u001b[39;49m\u001b[39mBENZ\u001b[39;49m\u001b[39m\"\u001b[39;49m, ff_class\u001b[39m=\u001b[39;49mMARTINI)\n\u001b[1;32m 4\u001b[0m sim\u001b[39m.\u001b[39mtopology(\u001b[39mstr\u001b[39m(BENZENE_ITP))\n\u001b[1;32m 5\u001b[0m sim\u001b[39m.\u001b[39msolvate(struct\u001b[39m=\u001b[39mMARTINI_BENZENE)\n", - "File \u001b[0;32m~/MDPOW/mdpow/equil.py:251\u001b[0m, in \u001b[0;36mSimulation.__init__\u001b[0;34m(self, molecule, ff_class, **kwargs)\u001b[0m\n\u001b[1;32m 249\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39mforcefield \u001b[39m=\u001b[39m forcefield\n\u001b[1;32m 250\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39msolvent_type \u001b[39m=\u001b[39m solvent\n\u001b[0;32m--> 251\u001b[0m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39msolventmodel_identifier \u001b[39m=\u001b[39m forcefields\u001b[39m.\u001b[39;49mget_solvent_identifier(\n\u001b[1;32m 252\u001b[0m solvent,\n\u001b[1;32m 253\u001b[0m model\u001b[39m=\u001b[39;49msolventmodel,\n\u001b[1;32m 254\u001b[0m forcefield\u001b[39m=\u001b[39;49mforcefield,\n\u001b[1;32m 255\u001b[0m )\n\u001b[1;32m 256\u001b[0m \u001b[39mif\u001b[39;00m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39msolventmodel_identifier \u001b[39mis\u001b[39;00m \u001b[39mNone\u001b[39;00m:\n\u001b[1;32m 257\u001b[0m msg \u001b[39m=\u001b[39m \u001b[39m\"\u001b[39m\u001b[39mNo parameters for solvent \u001b[39m\u001b[39m{0}\u001b[39;00m\u001b[39m and solventmodel \u001b[39m\u001b[39m{1}\u001b[39;00m\u001b[39m available.\u001b[39m\u001b[39m\"\u001b[39m\u001b[39m.\u001b[39mformat(\n\u001b[1;32m 258\u001b[0m solvent, solventmodel\n\u001b[1;32m 259\u001b[0m )\n", - "File \u001b[0;32m~/MDPOW/mdpow/forcefields.py:417\u001b[0m, in \u001b[0;36mget_solvent_identifier\u001b[0;34m(solvent_type, model, forcefield)\u001b[0m\n\u001b[1;32m 415\u001b[0m \u001b[39mreturn\u001b[39;00m identifier\n\u001b[1;32m 416\u001b[0m \u001b[39melse\u001b[39;00m:\n\u001b[0;32m--> 417\u001b[0m \u001b[39mraise\u001b[39;00m \u001b[39mValueError\u001b[39;00m(\n\u001b[1;32m 418\u001b[0m \u001b[39mf\u001b[39m\u001b[39m\"\u001b[39m\u001b[39m{\u001b[39;00midentifier\u001b[39m}\u001b[39;00m\u001b[39m is not a valid water model for \u001b[39m\u001b[39m{\u001b[39;00mforcefield\u001b[39m.\u001b[39mname\u001b[39m}\u001b[39;00m\u001b[39m.\u001b[39m\u001b[39m\"\u001b[39m\n\u001b[1;32m 419\u001b[0m )\n\u001b[1;32m 421\u001b[0m \u001b[39mif\u001b[39;00m model \u001b[39mnot\u001b[39;00m \u001b[39min\u001b[39;00m forcefield\u001b[39m.\u001b[39msolvent_models:\n\u001b[1;32m 422\u001b[0m \u001b[39mif\u001b[39;00m solvent_type \u001b[39min\u001b[39;00m forcefield\u001b[39m.\u001b[39msolvent_models:\n", - "\u001b[0;31mValueError\u001b[0m: tip4p is not a valid water model for Martini." + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top] Created topology 'system.top' that includes 'BENZ.itp'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{'itp': 'martini-water.itp', 'box': 'martini-water.gro', 'distance': 1.0}\n" ] } ], @@ -192,9 +204,10 @@ "\n", "sim = WaterSimulation(molecule=\"BENZ\", ff_class=MARTINI)\n", "sim.topology(str(BENZENE_ITP))\n", - "sim.solvate(struct=MARTINI_BENZENE)\n", - "sim.energy_minimize()\n", - "sim.MD_relaxed(runtime=5) # should be at least 1e3 ps for production not just 5 ps" + "print(sim.solvent)\n", + "# sim.solvate(struct=MARTINI_BENZENE)\n", + "# sim.energy_minimize()\n", + "# sim.MD_relaxed(runtime=5) # should be at least 1e3 ps for production not just 5 ps" ] }, { From 8cbd11990592df9c866bd2d29edec90130f9ff30 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 30 Aug 2023 21:41:49 +0100 Subject: [PATCH 19/49] [WIP] Fixes some things --- .gitignore | 1 + doc/examples/martini/benzene.pdb | 13 + doc/examples/martini/em.mdp | 7 +- doc/examples/martini/eq.mdp | 1 + doc/examples/martini/martini-benzene.ipynb | 1504 +++++++++++++++++++- doc/examples/martini/run.mdp | 1 + mdpow/forcefields.py | 42 +- 7 files changed, 1508 insertions(+), 61 deletions(-) create mode 100644 doc/examples/martini/benzene.pdb diff --git a/.gitignore b/.gitignore index bb822933..0a5924b1 100644 --- a/.gitignore +++ b/.gitignore @@ -22,3 +22,4 @@ doc/examples/martini/* !doc/examples/martini/*.ipynb !doc/examples/martini/water.gro !doc/examples/martini/octanol.gro +!doc/examples/martini/benzene.pdb diff --git a/doc/examples/martini/benzene.pdb b/doc/examples/martini/benzene.pdb new file mode 100644 index 00000000..a6fdaba3 --- /dev/null +++ b/doc/examples/martini/benzene.pdb @@ -0,0 +1,13 @@ +REMARK GENERATED BY TRJCONV +TITLE This is an auto generated system +REMARK THIS IS A SIMULATION BOX +CRYST1 150.000 150.000 180.000 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 R1 BENZ 1 30.920 6.600 24.160 1.00 0.00 +ATOM 2 R2 BENZ 1 28.820 5.000 23.610 1.00 0.00 +ATOM 3 R3 BENZ 1 29.860 6.580 21.680 1.00 0.00 +TER +ENDMDL +CONECT 1 2 +CONECT 2 3 +CONECT 1 3 diff --git a/doc/examples/martini/em.mdp b/doc/examples/martini/em.mdp index 5035d5e6..d807c1a2 100644 --- a/doc/examples/martini/em.mdp +++ b/doc/examples/martini/em.mdp @@ -1,3 +1,4 @@ +include = integrator = steep dt = 0.02 nsteps = 1000 @@ -6,11 +7,11 @@ nstvout = 0 nstlog = 100 nstxtcout = 100 xtc-precision = 1000 -rlist = 1.4 +rlist = 1.0 coulombtype = Reaction-Field -rcoulomb = 1.1 +rcoulomb = 1.0 epsilon_r = 15 vdw-type = cutoff vdw-modifier = Potential-shift-verlet -rvdw = 1.1 +rvdw = 1.0 constraints = none diff --git a/doc/examples/martini/eq.mdp b/doc/examples/martini/eq.mdp index 2a15bc2a..0be94d32 100644 --- a/doc/examples/martini/eq.mdp +++ b/doc/examples/martini/eq.mdp @@ -1,3 +1,4 @@ +include = dt = 0.005 nsteps = 25000 nstxout = 0 diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb index f309c44c..132fbc64 100644 --- a/doc/examples/martini/martini-benzene.ipynb +++ b/doc/examples/martini/martini-benzene.ipynb @@ -19,7 +19,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 19, "metadata": {}, "outputs": [], "source": [ @@ -32,20 +32,21 @@ "\n", "HERE = Path(\".\")\n", "MARTINI_FF = HERE / \"martini.ff\"\n", + "MARTINI_FF.mkdir(exist_ok=True)\n", "\n", "MARTINI_ITP = MARTINI_FF / \"forcefield.itp\"\n", "MARTINI_IONS = MARTINI_FF / \"martini_v3.0.0_ions_v1.itp\"\n", "MARTINI_SMALL_MOLS = MARTINI_FF / \"martini_v3.0.0_small_molecules_v1.itp\"\n", "MARTINI_SOLVENTS = MARTINI_FF / \"martini_v3.0.0_solvents_v1.itp\"\n", - "BENZENE_ITP = MARTINI_FF / \"BENZ.itp\"\n", + "BENZENE_ITP = MARTINI_SMALL_MOLS\n", "\n", "MARTINI_WATER = HERE / \"water.gro\"\n", "MARTINI_OCTANOL = HERE / \"octanol.gro\"\n", - "MARTINI_BENZENE = MARTINI_FF / \"output-conect.pdb\"\n", + "MARTINI_BENZENE = HERE / \"benzene.pdb\"\n", "\n", - "EM_FILE = MARTINI_FF / \"em.mdp\"\n", - "EQ_FILE = MARTINI_FF / \"eq.mdp\"\n", - "RUN_FILE = MARTINI_FF / \"run.mdp\"\n", + "EM_FILE = HERE / \"em.mdp\"\n", + "EQ_FILE = HERE / \"eq.mdp\"\n", + "RUN_FILE = HERE / \"run.mdp\"\n", "\n", "\n", "def download_file(\n", @@ -66,24 +67,15 @@ " f.write(chunk)\n", "\n", "\n", - "ZIP_DOWNLOAD = {\n", - " HERE\n", - " / \"BENZ.itp\": \"https://mad.ibcp.fr/api/molecule/download?id=731653322400583591&filename=BENZ.zip\"\n", - "}\n", "DOWNLOADS = {\n", " MARTINI_ITP: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0.itp\",\n", " MARTINI_IONS: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_ions_v1.itp\",\n", " MARTINI_SMALL_MOLS: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_small_molecules_v1.itp\",\n", " MARTINI_SOLVENTS: \"https://raw.githubusercontent.com/marrink-lab/martini-forcefields/main/martini_forcefields/regular/v3.0.0/gmx_files/martini_v3.0.0_solvents_v1.itp\",\n", "}\n", - "DOWNLOADS.update(ZIP_DOWNLOAD)\n", "\n", "for fname, url in DOWNLOADS.items():\n", - " download_file(url, fname)\n", - "\n", - "for zip_file in ZIP_DOWNLOAD.keys():\n", - " with ZipFile(zip_file, \"r\") as zip_ref:\n", - " zip_ref.extractall(MARTINI_FF)" + " download_file(url, fname)" ] }, { @@ -97,7 +89,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 20, "metadata": {}, "outputs": [ { @@ -106,7 +98,7 @@ "56" ] }, - "execution_count": 2, + "execution_count": 20, "metadata": {}, "output_type": "execute_result" } @@ -126,7 +118,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 21, "metadata": {}, "outputs": [], "source": [ @@ -135,12 +127,6 @@ "MARTINI = Forcefield(\n", " \"Martini\",\n", " solvent_models={\n", - " \"water\": GromacsSolventModel(\n", - " identifier=\"martini-water\",\n", - " itp=MARTINI_SOLVENTS.absolute(),\n", - " coordinates=MARTINI_WATER.absolute(),\n", - " forcefield=\"Martini\",\n", - " ),\n", " \"octanol\": GromacsSolventModel(\n", " identifier=\"octanol\",\n", " itp=MARTINI_SOLVENTS.absolute(),\n", @@ -152,22 +138,28 @@ " ions_itp=MARTINI_IONS.absolute(),\n", " default_water_itp=MARTINI_SOLVENTS.absolute(),\n", " default_water_model=\"martini-water\",\n", + " water_models={\n", + " \"martini-water\": GromacsSolventModel(\n", + " identifier=\"martini-water\",\n", + " itp=MARTINI_SOLVENTS.absolute(),\n", + " coordinates=str(MARTINI_WATER.absolute()),\n", + " forcefield=\"Martini\",\n", + " ),\n", + " },\n", ")" ] }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 22, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "water\n", - "\n", "octanol\n", - "\n" + "{'identifier': 'octanol', 'name': 'OCTANOL', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': PosixPath('/home/awsm/MDPOW/doc/examples/martini/octanol.gro'), 'description': None, 'forcefield': 'Martini'}\n" ] } ], @@ -176,38 +168,1474 @@ "\n", "for solvent_name, solvent_model in MARTINI.solvent_models.items():\n", " print(solvent_name)\n", - " print(solvent_model)" + " print(asdict(solvent_model))" ] }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 30, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top] Created topology 'system.top' that includes 'BENZ.itp'\n" + "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top] Created topology 'system.top' that includes 'martini_v3.0.0_small_molecules_v1.itp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation] Solvating with water '/home/awsm/MDPOW/doc/examples/martini/water.gro'...\n", + " :-) GROMACS - gmx editconf, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation\n", + "Command line:\n", + " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 1.0\n", + "\n", + "\n", + "Back Off! I just backed up boxed.gro to ./#boxed.gro.13#\n", + "\n", + "GROMACS reminds you: \"That Was Really Cool\" (Butthead)\n", + "\n", + " :-) GROMACS - gmx solvate, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation\n", + "Command line:\n", + " gmx solvate -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -cp boxed.gro -cs /home/awsm/MDPOW/doc/examples/martini/water.gro -o solvated.gro\n", + "\n", + "Reading solute configuration\n", + "Reading solvent configuration\n", + "\n", + "Initialising inter-atomic distances...\n", + "Generating solvent configuration\n", + "Will generate new solvent configuration of 1x1x1 boxes\n", + "Solvent box contains 107 atoms in 107 residues\n", + "Removed 10 solvent atoms due to solvent-solvent overlap\n", + "Removed 1 solvent atoms due to solute-solvent overlap\n", + "Sorting configuration\n", + "Found 1 molecule type:\n", + " W ( 1 atoms): 96 residues\n", + "Generated solvent containing 96 atoms in 96 residues\n", + "Writing generated configuration to solvated.gro\n", + "\n", + "Back Off! I just backed up solvated.gro to ./#solvated.gro.13#\n", + "\n", + "Output configuration contains 99 atoms in 97 residues\n", + "Volume : 8.2737 (nm^3)\n", + "Density : 3549.33 (g/l)\n", + "Number of solvent molecules: 96 \n", + "\n", + "Processing topology\n", + "\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#system.top.14#\n", + "\n", + "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "\n", + "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/water.gro\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "{'itp': 'martini-water.itp', 'box': 'martini-water.gro', 'distance': 1.0}\n" + "Note that major changes are planned in future for editconf, to improve usability and utility.\n", + "Read 3 atoms\n", + "Volume: 4050 nm^3, corresponds to roughly 1822500 electrons\n", + "No velocities found\n", + " system size : 0.210 0.160 0.248 (nm)\n", + " diameter : 0.270 (nm)\n", + " center : 2.987 0.606 2.315 (nm)\n", + " box vectors : 15.000 15.000 18.000 (nm)\n", + " box angles : 90.00 90.00 90.00 (degrees)\n", + " box volume :4050.00 (nm^3)\n", + " shift : -1.284 1.097 -1.512 (nm)\n", + "new center : 1.703 1.703 0.803 (nm)\n", + "new box vectors : 2.270 2.270 2.270 (nm)\n", + "new box angles : 60.00 60.00 90.00 (degrees)\n", + "new box volume : 8.27 (nm^3)\n", + "\n", + "WARNING: Masses and atomic (Van der Waals) radii will be guessed\n", + " based on residue and atom names, since they could not be\n", + " definitively assigned from the information in your input\n", + " files. These guessed numbers might deviate from the mass\n", + " and radius of the atom type. Please check the output\n", + " files if necessary. Note, that this functionality may\n", + " be removed in a future GROMACS version. Please, consider\n", + " using another file format for your input.\n", + "\n", + "NOTE: From version 5.0 gmx solvate uses the Van der Waals radii\n", + "from the source below. This means the results may be different\n", + "compared to previous GROMACS versions.\n", + "\n", + "++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n", + "A. Bondi\n", + "van der Waals Volumes and Radii\n", + "J. Phys. Chem. 68 (1964) pp. 441-451\n", + "-------- -------- --- Thank You --- -------- --------\n", + "\n", + "Adding line for 96 solvent molecules with resname (W) to topology file (/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top)\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.cbook: INFO system total charge qtot = 0\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation] After solvation: total charge qtot = 0 = 0\n", + "gromacs.cbook: INFO system total charge qtot = 0\n", + "gromacs.setup: INFO Building the main index file 'main.ndx'...\n", + " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation\n", + "Command line:\n", + " gmx make_ndx -f ionized.tpr -o main.ndx\n", + "\n", + "\n", + "Reading structure file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.26#\n", + "\n", + "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "\n", + " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation\n", + "Command line:\n", + " gmx make_ndx -f ionized.tpr -n main.ndx -o main.ndx\n", + "\n", + "\n", + "Reading structure file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.27#\n", + "\n", + "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "\n", + " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation\n", + "Command line:\n", + " gmx trjconv -ur compact -center -boxcenter tric -pbc mol -f ionized.gro -s ionized.tpr -o compact.pdb -n main.ndx\n", + "\n", + "Will write pdb: Protein data bank file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Group 0 ( System) has 99 elements\n", + "Group 1 ( Other) has 99 elements\n", + "Group 2 ( BENZ) has 3 elements\n", + "Group 3 ( W) has 96 elements\n", + "Group 4 ( __main__) has 3 elements\n", + "Group 5 (__environment__) has 96 elements\n", + "Select a group: Group 0 ( System) has 99 elements\n", + "Group 1 ( Other) has 99 elements\n", + "Group 2 ( BENZ) has 3 elements\n", + "Group 3 ( W) has 96 elements\n", + "Group 4 ( __main__) has 3 elements\n", + "Group 5 (__environment__) has 96 elements\n", + "Select a group: Reading frames from gro file 'This is an auto generated system', 99 atoms.\n", + "Reading frame 0 time 0.000 \n", + "Precision of ionized.gro is 0.001 (nm)\n", + "\n", + "Back Off! I just backed up compact.pdb to ./#compact.pdb.13#\n", + "Last frame 0 time 0.000 \n", + " -> frame 0 time 0.000 \n", + "Last written: frame 0 time 0.000\n", + "\n", + "\n", + "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -f /tmp/tmpbri3j0j8.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -nov\n", + "\n", + "\n", + "NOTE 1 [file /tmp/tmpbri3j0j8.mdp]:\n", + " For a correct single-point energy evaluation with nsteps = 0, use\n", + " continuation = yes to avoid constraining the input coordinates.\n", + "\n", + "\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#pp_system.top.13#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Note that major changes are planned in future for trjconv, to improve usability and utility.\n", + "Select group for centering\n", + "Selected 4: '__main__'\n", + "Select group for output\n", + "Selected 0: 'System'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "(more than 20 non-matching atom names)\n", + "\n", + "WARNING 1 [file system.top, line 28]:\n", + " 54 non-matching atom names\n", + " atom names from\n", + " /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top\n", + " will be used\n", + " atom names from\n", + " /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro\n", + " will be ignored\n", + "\n", + "\n", + "\n", + "NOTE 2 [file system.top, line 28]:\n", + " For energy conservation with LINCS, lincs_iter should be 2 or larger.\n", + "\n", + "\n", + "Number of degrees of freedom in T-Coupling group rest is 291.00\n", + "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "\n", + "NOTE 3 [file /tmp/tmpbri3j0j8.mdp]:\n", + " NVE simulation with an initial temperature of zero: will use a Verlet\n", + " buffer of 10%. Check your energy drift!\n", + "\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"This simulation is not as the former.\" (Malvolio, Act II, scene V of Shaphespeare's Twelfth Night)\n", + "\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top', mdp='em.mdp' ...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'em.mdp': ['maxwarn', 'pp']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'maxwarn': 1, 'pp': 'processed.top'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'maxwarn': 1, 'pp': 'processed.top'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em\n", + "Command line:\n", + " gmx grompp -f em.mdp -o em.tpr -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -r /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -maxwarn 1 -pp processed.top\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.7#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1526199919\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "(more than 20 non-matching atom names)\n", + "Analysing residue names:\n", + "There are: 97 Other residues\n", + "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", + "\n", + "This run will generate roughly 0 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "(more than 20 non-matching atom names)\n", + "\n", + "WARNING 1 [file system.top, line 28]:\n", + " 54 non-matching atom names\n", + " atom names from\n", + " /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top\n", + " will be used\n", + " atom names from\n", + " /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro\n", + " will be ignored\n", + "\n", + "\n", + "Number of degrees of freedom in T-Coupling group rest is 291.00\n", + "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up em.tpr to ./#em.tpr.3#\n", + "\n", + "GROMACS reminds you: \"This simulation is not as the former.\" (Malvolio, Act II, scene V of Shaphespeare's Twelfth Night)\n", + "\n", + "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", + "(Note that energy minimization runs better with mdrun_d.)\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/run.py:423: AutoCorrectionWarning: No 'mdrun_d' binary found so trying 'mdrun' instead.\n", + "(Note that energy minimization runs better with mdrun_d.)\n", + " warnings.warn(wmsg, category=AutoCorrectionWarning)\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em\n", + "Command line:\n", + " gmx mdrun -v -stepout 10 -deffnm em -c em.pdb\n", + "\n" ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -219464132\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "\n", + "(more than 20 non-matching atom names)\n", + "Analysing residue names:\n", + "There are: 97 Other residues\n", + "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", + "\n", + "This run will generate roughly 0 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "Back Off! I just backed up em.log to ./#em.log.3#\n", + "Reading file em.tpr, VERSION 2023.2 (single precision)\n", + "\n", + "NOTE: Parallelization is limited by the small number of atoms,\n", + " only starting 1 thread-MPI ranks.\n", + " You can use the -nt and/or -ntmpi option to optimize the number of threads.\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "\n", + "Back Off! I just backed up em.trr to ./#em.trr.3#\n", + "\n", + "Back Off! I just backed up em.edr to ./#em.edr.3#\n", + "\n", + "Steepest Descents:\n", + " Tolerance (Fmax) = 1.00000e+01\n", + " Number of steps = 1000\n", + "Step= 0, Dmax= 1.0e-02 nm, Epot= 1.23531e+06 Fmax= 1.48149e+07, atom= 4\n", + "Step= 1, Dmax= 1.0e-02 nm, Epot= 7.70813e+05 Fmax= 5.61453e+06, atom= 86\n", + "Step= 2, Dmax= 1.2e-02 nm, Epot= 4.81154e+05 Fmax= 2.27826e+06, atom= 86\n", + "Step= 3, Dmax= 1.4e-02 nm, Epot= 3.05902e+05 Fmax= 8.26141e+05, atom= 86\n", + "Step= 4, Dmax= 1.7e-02 nm, Epot= 1.88718e+05 Fmax= 3.05413e+05, atom= 91\n", + "Step= 5, Dmax= 2.1e-02 nm, Epot= 1.14388e+05 Fmax= 1.57159e+05, atom= 27\n", + "Step= 6, Dmax= 2.5e-02 nm, Epot= 7.08726e+04 Fmax= 9.21310e+04, atom= 38\n", + "Step= 7, Dmax= 3.0e-02 nm, Epot= 4.49159e+04 Fmax= 8.27843e+04, atom= 48\n", + "Step= 8, Dmax= 3.6e-02 nm, Epot= 3.34613e+04 Fmax= 6.48167e+04, atom= 94\n", + "Step= 9, Dmax= 4.3e-02 nm, Epot= 2.52637e+04 Fmax= 8.72701e+04, atom= 48\n", + "Step= 10, Dmax= 5.2e-02 nm, Epot= 2.04773e+04 Fmax= 2.73106e+04, atom= 91\n", + "Step= 11, Dmax= 6.2e-02 nm, Epot= 1.41021e+04 Fmax= 9.10967e+04, atom= 48\n", + "Step= 12, Dmax= 7.4e-02 nm, Epot= 1.10696e+04 Fmax= 1.60415e+04, atom= 48\n", + "Step= 13, Dmax= 8.9e-02 nm, Epot= 7.72396e+03 Fmax= 4.26140e+04, atom= 48\n", + "Step= 14, Dmax= 1.1e-01 nm, Epot= 5.96311e+03 Fmax= 8.74381e+03, atom= 86\n", + "Step= 16, Dmax= 6.4e-02 nm, Epot= 4.68375e+03 Fmax= 1.05593e+04, atom= 28\n", + "Step= 17, Dmax= 7.7e-02 nm, Epot= 4.47625e+03 Fmax= 2.86871e+04, atom= 62\n", + "Step= 18, Dmax= 9.2e-02 nm, Epot= 3.49467e+03 Fmax= 1.84483e+04, atom= 34\n", + "Step= 19, Dmax= 1.1e-01 nm, Epot= 3.05704e+03 Fmax= 1.57467e+04, atom= 50\n", + "Step= 21, Dmax= 6.7e-02 nm, Epot= 2.48774e+03 Fmax= 8.35716e+03, atom= 93\n", + "Step= 22, Dmax= 8.0e-02 nm, Epot= 1.98686e+03 Fmax= 5.53022e+03, atom= 93\n", + "Step= 23, Dmax= 9.6e-02 nm, Epot= 1.72792e+03 Fmax= 7.55378e+03, atom= 50\n", + "Step= 25, Dmax= 5.8e-02 nm, Epot= 1.19236e+03 Fmax= 4.54330e+03, atom= 53\n", + "Step= 26, Dmax= 6.9e-02 nm, Epot= 1.18750e+03 Fmax= 7.87388e+03, atom= 30\n", + "Step= 27, Dmax= 8.3e-02 nm, Epot= 1.17387e+03 Fmax= 1.21579e+04, atom= 30\n", + "Step= 29, Dmax= 5.0e-02 nm, Epot= 6.19271e+02 Fmax= 3.14347e+03, atom= 99\n", + "Step= 30, Dmax= 6.0e-02 nm, Epot= 5.13212e+02 Fmax= 5.61843e+03, atom= 99\n", + "Step= 31, Dmax= 7.2e-02 nm, Epot= 3.89048e+02 Fmax= 4.97197e+03, atom= 99\n", + "Step= 33, Dmax= 4.3e-02 nm, Epot= 1.51418e+02 Fmax= 1.37543e+03, atom= 63\n", + "Step= 34, Dmax= 5.2e-02 nm, Epot= 2.70003e+01 Fmax= 5.00114e+03, atom= 63\n", + "Step= 35, Dmax= 6.2e-02 nm, Epot= -7.81142e+01 Fmax= 3.32794e+03, atom= 99\n", + "Step= 37, Dmax= 3.7e-02 nm, Epot= -2.16465e+02 Fmax= 1.01594e+03, atom= 59\n", + "Step= 39, Dmax= 2.2e-02 nm, Epot= -2.91331e+02 Fmax= 1.56361e+03, atom= 73\n", + "Step= 40, Dmax= 2.7e-02 nm, Epot= -3.18646e+02 Fmax= 2.12704e+03, atom= 73\n", + "Step= 41, Dmax= 3.2e-02 nm, Epot= -3.34565e+02 Fmax= 3.10421e+03, atom= 73\n", + "Step= 42, Dmax= 3.8e-02 nm, Epot= -3.95506e+02 Fmax= 1.98314e+03, atom= 73\n", + "Step= 44, Dmax= 2.3e-02 nm, Epot= -4.58630e+02 Fmax= 8.56395e+02, atom= 38\n", + "Step= 46, Dmax= 1.4e-02 nm, Epot= -4.94776e+02 Fmax= 6.96671e+02, atom= 45\n", + "Step= 47, Dmax= 1.7e-02 nm, Epot= -5.09859e+02 Fmax= 1.51727e+03, atom= 73\n", + "Step= 48, Dmax= 2.0e-02 nm, Epot= -5.55774e+02 Fmax= 8.37062e+02, atom= 45\n", + "Step= 50, Dmax= 1.2e-02 nm, Epot= -5.86000e+02 Fmax= 5.55214e+02, atom= 73\n", + "Step= 51, Dmax= 1.4e-02 nm, Epot= -6.08029e+02 Fmax= 9.46368e+02, atom= 38\n", + "Step= 52, Dmax= 1.7e-02 nm, Epot= -6.29567e+02 Fmax= 1.10282e+03, atom= 73\n", + "Step= 53, Dmax= 2.1e-02 nm, Epot= -6.49759e+02 Fmax= 1.07976e+03, atom= 38\n", + "Step= 55, Dmax= 1.2e-02 nm, Epot= -6.94500e+02 Fmax= 3.55241e+02, atom= 73\n", + "Step= 56, Dmax= 1.5e-02 nm, Epot= -7.16639e+02 Fmax= 1.25705e+03, atom= 63\n", + "Step= 57, Dmax= 1.8e-02 nm, Epot= -7.57033e+02 Fmax= 7.75228e+02, atom= 63\n", + "Step= 59, Dmax= 1.1e-02 nm, Epot= -7.84539e+02 Fmax= 3.70427e+02, atom= 63\n", + "Step= 60, Dmax= 1.3e-02 nm, Epot= -8.10124e+02 Fmax= 9.55604e+02, atom= 63\n", + "Step= 61, Dmax= 1.5e-02 nm, Epot= -8.39097e+02 Fmax= 6.57462e+02, atom= 63\n", + "Step= 62, Dmax= 1.9e-02 nm, Epot= -8.49229e+02 Fmax= 1.20918e+03, atom= 63\n", + "Step= 63, Dmax= 2.2e-02 nm, Epot= -8.77608e+02 Fmax= 1.01717e+03, atom= 63\n", + "Step= 65, Dmax= 1.3e-02 nm, Epot= -9.10259e+02 Fmax= 3.59827e+02, atom= 63\n", + "Step= 66, Dmax= 1.6e-02 nm, Epot= -9.34776e+02 Fmax= 1.04464e+03, atom= 15\n", + "Step= 67, Dmax= 1.9e-02 nm, Epot= -9.59352e+02 Fmax= 7.90866e+02, atom= 63\n", + "Step= 68, Dmax= 2.3e-02 nm, Epot= -9.59384e+02 Fmax= 1.36825e+03, atom= 15\n", + "Step= 69, Dmax= 2.8e-02 nm, Epot= -9.80644e+02 Fmax= 1.12403e+03, atom= 15\n", + "Step= 71, Dmax= 1.7e-02 nm, Epot= -1.02460e+03 Fmax= 4.27435e+02, atom= 88\n", + "Step= 72, Dmax= 2.0e-02 nm, Epot= -1.03181e+03 Fmax= 1.05550e+03, atom= 88\n", + "Step= 73, Dmax= 2.4e-02 nm, Epot= -1.04573e+03 Fmax= 1.21505e+03, atom= 88\n", + "Step= 74, Dmax= 2.9e-02 nm, Epot= -1.05552e+03 Fmax= 1.18349e+03, atom= 88\n", + "Step= 76, Dmax= 1.7e-02 nm, Epot= -1.10137e+03 Fmax= 3.32521e+02, atom= 44\n", + "Step= 78, Dmax= 1.0e-02 nm, Epot= -1.11650e+03 Fmax= 5.03713e+02, atom= 14\n", + "Step= 79, Dmax= 1.2e-02 nm, Epot= -1.12894e+03 Fmax= 4.89832e+02, atom= 14\n", + "Step= 80, Dmax= 1.5e-02 nm, Epot= -1.13128e+03 Fmax= 8.31786e+02, atom= 14\n", + "Step= 81, Dmax= 1.8e-02 nm, Epot= -1.14755e+03 Fmax= 6.72474e+02, atom= 46\n", + "Step= 83, Dmax= 1.1e-02 nm, Epot= -1.17210e+03 Fmax= 2.97577e+02, atom= 46\n", + "Step= 84, Dmax= 1.3e-02 nm, Epot= -1.17536e+03 Fmax= 9.14939e+02, atom= 46\n", + "Step= 85, Dmax= 1.5e-02 nm, Epot= -1.19793e+03 Fmax= 5.24850e+02, atom= 46\n", + "Step= 87, Dmax= 9.2e-03 nm, Epot= -1.20948e+03 Fmax= 3.28243e+02, atom= 46\n", + "Step= 88, Dmax= 1.1e-02 nm, Epot= -1.21731e+03 Fmax= 6.92502e+02, atom= 46\n", + "Step= 89, Dmax= 1.3e-02 nm, Epot= -1.22834e+03 Fmax= 5.56511e+02, atom= 46\n", + "Step= 90, Dmax= 1.6e-02 nm, Epot= -1.23074e+03 Fmax= 9.32022e+02, atom= 46\n", + "Step= 91, Dmax= 1.9e-02 nm, Epot= -1.24063e+03 Fmax= 8.60424e+02, atom= 46\n", + "Step= 93, Dmax= 1.1e-02 nm, Epot= -1.25583e+03 Fmax= 2.07618e+02, atom= 30\n", + "Step= 94, Dmax= 1.4e-02 nm, Epot= -1.26051e+03 Fmax= 1.26640e+03, atom= 46\n", + "Step= 95, Dmax= 1.7e-02 nm, Epot= -1.28203e+03 Fmax= 3.99836e+02, atom= 46\n", + "Step= 97, Dmax= 9.9e-03 nm, Epot= -1.28888e+03 Fmax= 5.17173e+02, atom= 46\n", + "Step= 98, Dmax= 1.2e-02 nm, Epot= -1.29499e+03 Fmax= 5.82943e+02, atom= 46\n", + "Step= 99, Dmax= 1.4e-02 nm, Epot= -1.29985e+03 Fmax= 7.82873e+02, atom= 46\n", + "Step= 100, Dmax= 1.7e-02 nm, Epot= -1.30525e+03 Fmax= 8.13948e+02, atom= 46\n", + "Step= 101, Dmax= 2.1e-02 nm, Epot= -1.30580e+03 Fmax= 1.16789e+03, atom= 46\n", + "Step= 102, Dmax= 2.5e-02 nm, Epot= -1.31098e+03 Fmax= 1.12892e+03, atom= 46\n", + "Step= 104, Dmax= 1.5e-02 nm, Epot= -1.33203e+03 Fmax= 2.01087e+02, atom= 46\n", + "Step= 106, Dmax= 8.9e-03 nm, Epot= -1.34061e+03 Fmax= 6.26878e+02, atom= 46\n", + "Step= 107, Dmax= 1.1e-02 nm, Epot= -1.34988e+03 Fmax= 4.26997e+02, atom= 46\n", + "Step= 108, Dmax= 1.3e-02 nm, Epot= -1.35419e+03 Fmax= 7.14250e+02, atom= 46\n", + "Step= 109, Dmax= 1.5e-02 nm, Epot= -1.36088e+03 Fmax= 7.60130e+02, atom= 46\n", + "Step= 110, Dmax= 1.8e-02 nm, Epot= -1.36367e+03 Fmax= 9.08721e+02, atom= 46\n", + "Step= 111, Dmax= 2.2e-02 nm, Epot= -1.36485e+03 Fmax= 1.22558e+03, atom= 46\n", + "Step= 112, Dmax= 2.7e-02 nm, Epot= -1.36898e+03 Fmax= 1.17562e+03, atom= 46\n", + "Step= 114, Dmax= 1.6e-02 nm, Epot= -1.39228e+03 Fmax= 2.36480e+02, atom= 46\n", + "Step= 116, Dmax= 9.6e-03 nm, Epot= -1.39959e+03 Fmax= 5.78072e+02, atom= 46\n", + "Step= 117, Dmax= 1.1e-02 nm, Epot= -1.40737e+03 Fmax= 5.47191e+02, atom= 46\n", + "Step= 118, Dmax= 1.4e-02 nm, Epot= -1.41186e+03 Fmax= 6.38350e+02, atom= 46\n", + "Step= 119, Dmax= 1.7e-02 nm, Epot= -1.41413e+03 Fmax= 9.57934e+02, atom= 46\n", + "Step= 120, Dmax= 2.0e-02 nm, Epot= -1.42141e+03 Fmax= 7.80371e+02, atom= 46\n", + "Step= 122, Dmax= 1.2e-02 nm, Epot= -1.43407e+03 Fmax= 2.81777e+02, atom= 46\n", + "Step= 123, Dmax= 1.4e-02 nm, Epot= -1.43572e+03 Fmax= 8.72953e+02, atom= 46\n", + "Step= 124, Dmax= 1.7e-02 nm, Epot= -1.44639e+03 Fmax= 7.29953e+02, atom= 46\n", + "Step= 126, Dmax= 1.0e-02 nm, Epot= -1.45629e+03 Fmax= 1.85111e+02, atom= 30\n", + "Step= 127, Dmax= 1.2e-02 nm, Epot= -1.46028e+03 Fmax= 1.04938e+03, atom= 46\n", + "Step= 128, Dmax= 1.5e-02 nm, Epot= -1.47469e+03 Fmax= 2.83085e+02, atom= 46\n", + "Step= 130, Dmax= 8.9e-03 nm, Epot= -1.47935e+03 Fmax= 5.61673e+02, atom= 46\n", + "Step= 131, Dmax= 1.1e-02 nm, Epot= -1.48561e+03 Fmax= 3.03875e+02, atom= 46\n", + "Step= 133, Dmax= 6.4e-03 nm, Epot= -1.49090e+03 Fmax= 2.85057e+02, atom= 46\n", + "Step= 134, Dmax= 7.7e-03 nm, Epot= -1.49596e+03 Fmax= 2.88499e+02, atom= 46\n", + "Step= 135, Dmax= 9.2e-03 nm, Epot= -1.49959e+03 Fmax= 5.89020e+02, atom= 46\n", + "Step= 136, Dmax= 1.1e-02 nm, Epot= -1.50638e+03 Fmax= 2.94146e+02, atom= 46\n", + "Step= 138, Dmax= 6.6e-03 nm, Epot= -1.51145e+03 Fmax= 3.05515e+02, atom= 46\n", + "Step= 139, Dmax= 8.0e-03 nm, Epot= -1.51616e+03 Fmax= 2.78040e+02, atom= 46\n", + "Step= 140, Dmax= 9.6e-03 nm, Epot= -1.51886e+03 Fmax= 6.15229e+02, atom= 46\n", + "Step= 141, Dmax= 1.1e-02 nm, Epot= -1.52638e+03 Fmax= 2.84333e+02, atom= 30\n", + "Step= 143, Dmax= 6.9e-03 nm, Epot= -1.53121e+03 Fmax= 3.18607e+02, atom= 46\n", + "Step= 144, Dmax= 8.3e-03 nm, Epot= -1.53569e+03 Fmax= 2.78624e+02, atom= 30\n", + "Step= 145, Dmax= 9.9e-03 nm, Epot= -1.53753e+03 Fmax= 6.07045e+02, atom= 46\n", + "Step= 146, Dmax= 1.2e-02 nm, Epot= -1.54532e+03 Fmax= 2.98561e+02, atom= 30\n", + "Step= 148, Dmax= 7.1e-03 nm, Epot= -1.55019e+03 Fmax= 3.00360e+02, atom= 46\n", + "Step= 149, Dmax= 8.6e-03 nm, Epot= -1.55414e+03 Fmax= 3.00495e+02, atom= 30\n", + "Step= 150, Dmax= 1.0e-02 nm, Epot= -1.55495e+03 Fmax= 5.71855e+02, atom= 46\n", + "Step= 151, Dmax= 1.2e-02 nm, Epot= -1.56241e+03 Fmax= 3.35835e+02, atom= 30\n", + "Step= 153, Dmax= 7.4e-03 nm, Epot= -1.56823e+03 Fmax= 2.56194e+02, atom= 46\n", + "Step= 154, Dmax= 8.9e-03 nm, Epot= -1.57018e+03 Fmax= 3.84893e+02, atom= 95\n", + "Step= 155, Dmax= 1.1e-02 nm, Epot= -1.57306e+03 Fmax= 4.55866e+02, atom= 95\n", + "Step= 156, Dmax= 1.3e-02 nm, Epot= -1.57432e+03 Fmax= 5.59437e+02, atom= 95\n", + "Step= 157, Dmax= 1.5e-02 nm, Epot= -1.57665e+03 Fmax= 6.60315e+02, atom= 95\n", + "Step= 159, Dmax= 9.2e-03 nm, Epot= -1.59074e+03 Fmax= 1.27129e+02, atom= 95\n", + "Step= 160, Dmax= 1.1e-02 nm, Epot= -1.59725e+03 Fmax= 6.63711e+02, atom= 65\n", + "Step= 161, Dmax= 1.3e-02 nm, Epot= -1.60372e+03 Fmax= 4.06029e+02, atom= 95\n", + "Step= 163, Dmax= 7.9e-03 nm, Epot= -1.60863e+03 Fmax= 1.94396e+02, atom= 65\n", + "Step= 164, Dmax= 9.5e-03 nm, Epot= -1.61065e+03 Fmax= 5.21003e+02, atom= 95\n", + "Step= 165, Dmax= 1.1e-02 nm, Epot= -1.61651e+03 Fmax= 3.72184e+02, atom= 65\n", + "Step= 167, Dmax= 6.9e-03 nm, Epot= -1.62090e+03 Fmax= 1.83671e+02, atom= 95\n", + "Step= 168, Dmax= 8.2e-03 nm, Epot= -1.62404e+03 Fmax= 4.55366e+02, atom= 65\n", + "Step= 169, Dmax= 9.9e-03 nm, Epot= -1.62830e+03 Fmax= 3.16952e+02, atom= 95\n", + "Step= 170, Dmax= 1.2e-02 nm, Epot= -1.62842e+03 Fmax= 6.45156e+02, atom= 65\n", + "Step= 171, Dmax= 1.4e-02 nm, Epot= -1.63357e+03 Fmax= 4.58465e+02, atom= 95\n", + "Step= 173, Dmax= 8.5e-03 nm, Epot= -1.63939e+03 Fmax= 1.79413e+02, atom= 65\n", + "Step= 174, Dmax= 1.0e-02 nm, Epot= -1.63977e+03 Fmax= 5.76793e+02, atom= 65\n", + "Step= 175, Dmax= 1.2e-02 nm, Epot= -1.64675e+03 Fmax= 3.92461e+02, atom= 65\n", + "Step= 177, Dmax= 7.4e-03 nm, Epot= -1.65116e+03 Fmax= 1.79598e+02, atom= 95\n", + "Step= 178, Dmax= 8.9e-03 nm, Epot= -1.65245e+03 Fmax= 5.45644e+02, atom= 65\n", + "Step= 179, Dmax= 1.1e-02 nm, Epot= -1.65816e+03 Fmax= 2.85069e+02, atom= 65\n", + "Step= 181, Dmax= 6.4e-03 nm, Epot= -1.66154e+03 Fmax= 2.02405e+02, atom= 65\n", + "Step= 182, Dmax= 7.7e-03 nm, Epot= -1.66363e+03 Fmax= 3.70369e+02, atom= 65\n", + "Step= 183, Dmax= 9.2e-03 nm, Epot= -1.66692e+03 Fmax= 3.42580e+02, atom= 65\n", + "Step= 184, Dmax= 1.1e-02 nm, Epot= -1.66748e+03 Fmax= 4.92426e+02, atom= 65\n", + "Step= 185, Dmax= 1.3e-02 nm, Epot= -1.66979e+03 Fmax= 5.35548e+02, atom= 65\n", + "Step= 187, Dmax= 7.9e-03 nm, Epot= -1.67671e+03 Fmax= 1.02893e+02, atom= 95\n", + "Step= 188, Dmax= 9.5e-03 nm, Epot= -1.67961e+03 Fmax= 6.22062e+02, atom= 65\n", + "Step= 189, Dmax= 1.1e-02 nm, Epot= -1.68615e+03 Fmax= 2.93349e+02, atom= 65\n", + "Step= 191, Dmax= 6.9e-03 nm, Epot= -1.68891e+03 Fmax= 2.20704e+02, atom= 65\n", + "Step= 192, Dmax= 8.2e-03 nm, Epot= -1.68979e+03 Fmax= 4.06780e+02, atom= 65\n", + "Step= 193, Dmax= 9.9e-03 nm, Epot= -1.69276e+03 Fmax= 3.47940e+02, atom= 65\n", + "Step= 195, Dmax= 5.9e-03 nm, Epot= -1.69632e+03 Fmax= 1.15212e+02, atom= 65\n", + "Step= 196, Dmax= 7.1e-03 nm, Epot= -1.69782e+03 Fmax= 4.42169e+02, atom= 65\n", + "Step= 197, Dmax= 8.5e-03 nm, Epot= -1.70194e+03 Fmax= 2.30295e+02, atom= 65\n", + "Step= 199, Dmax= 5.1e-03 nm, Epot= -1.70411e+03 Fmax= 1.56805e+02, atom= 65\n", + "Step= 200, Dmax= 6.1e-03 nm, Epot= -1.70533e+03 Fmax= 3.20711e+02, atom= 65\n", + "Step= 201, Dmax= 7.4e-03 nm, Epot= -1.70776e+03 Fmax= 2.43531e+02, atom= 65\n", + "Step= 203, Dmax= 4.4e-03 nm, Epot= -1.71000e+03 Fmax= 1.06450e+02, atom= 59\n", + "Step= 204, Dmax= 5.3e-03 nm, Epot= -1.71168e+03 Fmax= 2.91243e+02, atom= 65\n", + "Step= 205, Dmax= 6.4e-03 nm, Epot= -1.71386e+03 Fmax= 2.09332e+02, atom= 65\n", + "Step= 206, Dmax= 7.6e-03 nm, Epot= -1.71392e+03 Fmax= 3.82881e+02, atom= 65\n", + "Step= 207, Dmax= 9.2e-03 nm, Epot= -1.71592e+03 Fmax= 3.34820e+02, atom= 65\n", + "Step= 209, Dmax= 5.5e-03 nm, Epot= -1.71896e+03 Fmax= 1.01078e+02, atom= 59\n", + "Step= 210, Dmax= 6.6e-03 nm, Epot= -1.71976e+03 Fmax= 3.60549e+02, atom= 65\n", + "Step= 211, Dmax= 7.9e-03 nm, Epot= -1.72212e+03 Fmax= 2.54754e+02, atom= 65\n", + "Step= 213, Dmax= 4.8e-03 nm, Epot= -1.72412e+03 Fmax= 1.16027e+02, atom= 65\n", + "Step= 214, Dmax= 5.7e-03 nm, Epot= -1.72419e+03 Fmax= 3.30170e+02, atom= 65\n", + "Step= 215, Dmax= 6.8e-03 nm, Epot= -1.72647e+03 Fmax= 2.09114e+02, atom= 65\n", + "Step= 217, Dmax= 4.1e-03 nm, Epot= -1.72793e+03 Fmax= 1.09336e+02, atom= 65\n", + "Step= 218, Dmax= 4.9e-03 nm, Epot= -1.72823e+03 Fmax= 2.76009e+02, atom= 65\n", + "Step= 219, Dmax= 5.9e-03 nm, Epot= -1.72989e+03 Fmax= 1.84592e+02, atom= 65\n", + "Step= 221, Dmax= 3.5e-03 nm, Epot= -1.73112e+03 Fmax= 9.15048e+01, atom= 65\n", + "Step= 222, Dmax= 4.3e-03 nm, Epot= -1.73148e+03 Fmax= 2.43456e+02, atom= 65\n", + "Step= 223, Dmax= 5.1e-03 nm, Epot= -1.73290e+03 Fmax= 1.56505e+02, atom= 65\n", + "Step= 225, Dmax= 3.1e-03 nm, Epot= -1.73389e+03 Fmax= 8.39731e+01, atom= 65\n", + "Step= 226, Dmax= 3.7e-03 nm, Epot= -1.73434e+03 Fmax= 1.99155e+02, atom= 65\n", + "Step= 227, Dmax= 4.4e-03 nm, Epot= -1.73537e+03 Fmax= 1.47313e+02, atom= 65\n", + "Step= 229, Dmax= 2.6e-03 nm, Epot= -1.73627e+03 Fmax= 5.81890e+01, atom= 59\n", + "Step= 230, Dmax= 3.2e-03 nm, Epot= -1.73677e+03 Fmax= 1.95169e+02, atom= 65\n", + "Step= 231, Dmax= 3.8e-03 nm, Epot= -1.73789e+03 Fmax= 1.01485e+02, atom= 65\n", + "Step= 233, Dmax= 2.3e-03 nm, Epot= -1.73851e+03 Fmax= 8.04922e+01, atom= 65\n", + "Step= 234, Dmax= 2.7e-03 nm, Epot= -1.73895e+03 Fmax= 1.27947e+02, atom= 65\n", + "Step= 235, Dmax= 3.3e-03 nm, Epot= -1.73946e+03 Fmax= 1.33032e+02, atom= 65\n", + "Step= 236, Dmax= 4.0e-03 nm, Epot= -1.73967e+03 Fmax= 1.71057e+02, atom= 65\n", + "Step= 237, Dmax= 4.7e-03 nm, Epot= -1.73986e+03 Fmax= 2.03708e+02, atom= 65\n", + "Step= 238, Dmax= 5.7e-03 nm, Epot= -1.73986e+03 Fmax= 2.36179e+02, atom= 65\n", + "Step= 240, Dmax= 3.4e-03 nm, Epot= -1.74177e+03 Fmax= 4.15057e+01, atom= 59\n", + "Step= 241, Dmax= 4.1e-03 nm, Epot= -1.74187e+03 Fmax= 2.32512e+02, atom= 80\n", + "Step= 242, Dmax= 4.9e-03 nm, Epot= -1.74305e+03 Fmax= 1.67802e+02, atom= 80\n", + "Step= 244, Dmax= 3.0e-03 nm, Epot= -1.74397e+03 Fmax= 6.03771e+01, atom= 94\n", + "Step= 246, Dmax= 1.8e-03 nm, Epot= -1.74432e+03 Fmax= 8.91181e+01, atom= 80\n", + "Step= 247, Dmax= 2.1e-03 nm, Epot= -1.74471e+03 Fmax= 7.21345e+01, atom= 80\n", + "Step= 248, Dmax= 2.6e-03 nm, Epot= -1.74489e+03 Fmax= 1.40228e+02, atom= 80\n", + "Step= 249, Dmax= 3.1e-03 nm, Epot= -1.74542e+03 Fmax= 9.65080e+01, atom= 80\n", + "Step= 251, Dmax= 1.8e-03 nm, Epot= -1.74586e+03 Fmax= 5.76928e+01, atom= 80\n", + "Step= 252, Dmax= 2.2e-03 nm, Epot= -1.74618e+03 Fmax= 1.04045e+02, atom= 80\n", + "Step= 253, Dmax= 2.6e-03 nm, Epot= -1.74650e+03 Fmax= 1.14614e+02, atom= 80\n", + "Step= 254, Dmax= 3.2e-03 nm, Epot= -1.74675e+03 Fmax= 1.30348e+02, atom= 80\n", + "Step= 255, Dmax= 3.8e-03 nm, Epot= -1.74683e+03 Fmax= 1.81353e+02, atom= 80\n", + "Step= 256, Dmax= 4.6e-03 nm, Epot= -1.74716e+03 Fmax= 1.76935e+02, atom= 80\n", + "Step= 258, Dmax= 2.7e-03 nm, Epot= -1.74798e+03 Fmax= 5.10490e+01, atom= 80\n", + "Step= 259, Dmax= 3.3e-03 nm, Epot= -1.74815e+03 Fmax= 1.88293e+02, atom= 80\n", + "Step= 260, Dmax= 3.9e-03 nm, Epot= -1.74875e+03 Fmax= 1.35292e+02, atom= 80\n", + "Step= 262, Dmax= 2.4e-03 nm, Epot= -1.74924e+03 Fmax= 5.20099e+01, atom= 94\n", + "Step= 263, Dmax= 2.8e-03 nm, Epot= -1.74940e+03 Fmax= 1.76078e+02, atom= 80\n", + "Step= 264, Dmax= 3.4e-03 nm, Epot= -1.75002e+03 Fmax= 9.18823e+01, atom= 80\n", + "Step= 266, Dmax= 2.0e-03 nm, Epot= -1.75035e+03 Fmax= 7.99091e+01, atom= 80\n", + "Step= 267, Dmax= 2.5e-03 nm, Epot= -1.75060e+03 Fmax= 1.08156e+02, atom= 80\n", + "Step= 268, Dmax= 2.9e-03 nm, Epot= -1.75084e+03 Fmax= 1.36140e+02, atom= 80\n", + "Step= 269, Dmax= 3.5e-03 nm, Epot= -1.75110e+03 Fmax= 1.41605e+02, atom= 80\n", + "Step= 271, Dmax= 2.1e-03 nm, Epot= -1.75162e+03 Fmax= 3.73844e+01, atom= 80\n", + "Step= 272, Dmax= 2.5e-03 nm, Epot= -1.75213e+03 Fmax= 1.40692e+02, atom= 80\n", + "Step= 273, Dmax= 3.1e-03 nm, Epot= -1.75253e+03 Fmax= 1.12604e+02, atom= 80\n", + "Step= 274, Dmax= 3.7e-03 nm, Epot= -1.75260e+03 Fmax= 1.76181e+02, atom= 80\n", + "Step= 275, Dmax= 4.4e-03 nm, Epot= -1.75286e+03 Fmax= 1.85809e+02, atom= 80\n", + "Step= 277, Dmax= 2.6e-03 nm, Epot= -1.75358e+03 Fmax= 3.03199e+01, atom= 94\n", + "Step= 278, Dmax= 3.2e-03 nm, Epot= -1.75428e+03 Fmax= 1.86278e+02, atom= 80\n", + "Step= 279, Dmax= 3.8e-03 nm, Epot= -1.75487e+03 Fmax= 1.19407e+02, atom= 80\n", + "Step= 281, Dmax= 2.3e-03 nm, Epot= -1.75528e+03 Fmax= 7.31812e+01, atom= 80\n", + "Step= 282, Dmax= 2.7e-03 nm, Epot= -1.75551e+03 Fmax= 1.38715e+02, atom= 80\n", + "Step= 283, Dmax= 3.3e-03 nm, Epot= -1.75584e+03 Fmax= 1.35888e+02, atom= 80\n", + "Step= 284, Dmax= 3.9e-03 nm, Epot= -1.75597e+03 Fmax= 1.79115e+02, atom= 80\n", + "Step= 285, Dmax= 4.7e-03 nm, Epot= -1.75611e+03 Fmax= 2.12816e+02, atom= 80\n", + "Step= 286, Dmax= 5.7e-03 nm, Epot= -1.75621e+03 Fmax= 2.46678e+02, atom= 80\n", + "Step= 288, Dmax= 3.4e-03 nm, Epot= -1.75735e+03 Fmax= 4.35506e+01, atom= 80\n", + "Step= 289, Dmax= 4.1e-03 nm, Epot= -1.75764e+03 Fmax= 2.55520e+02, atom= 80\n", + "Step= 290, Dmax= 4.9e-03 nm, Epot= -1.75852e+03 Fmax= 1.54277e+02, atom= 80\n", + "Step= 292, Dmax= 2.9e-03 nm, Epot= -1.75904e+03 Fmax= 8.29253e+01, atom= 94\n", + "Step= 293, Dmax= 3.5e-03 nm, Epot= -1.75905e+03 Fmax= 2.08779e+02, atom= 80\n", + "Step= 294, Dmax= 4.2e-03 nm, Epot= -1.75973e+03 Fmax= 1.33541e+02, atom= 94\n", + "Step= 296, Dmax= 2.5e-03 nm, Epot= -1.76021e+03 Fmax= 8.37206e+01, atom= 80\n", + "Step= 297, Dmax= 3.1e-03 nm, Epot= -1.76043e+03 Fmax= 1.57650e+02, atom= 94\n", + "Step= 298, Dmax= 3.7e-03 nm, Epot= -1.76083e+03 Fmax= 1.50947e+02, atom= 80\n", + "Step= 299, Dmax= 4.4e-03 nm, Epot= -1.76093e+03 Fmax= 2.06243e+02, atom= 80\n", + "Step= 300, Dmax= 5.3e-03 nm, Epot= -1.76112e+03 Fmax= 2.34984e+02, atom= 80\n", + "Step= 301, Dmax= 6.3e-03 nm, Epot= -1.76112e+03 Fmax= 2.86036e+02, atom= 80\n", + "Step= 303, Dmax= 3.8e-03 nm, Epot= -1.76260e+03 Fmax= 4.27467e+01, atom= 80\n", + "Step= 304, Dmax= 4.6e-03 nm, Epot= -1.76305e+03 Fmax= 2.94402e+02, atom= 94\n", + "Step= 305, Dmax= 5.5e-03 nm, Epot= -1.76417e+03 Fmax= 1.67546e+02, atom= 80\n", + "Step= 307, Dmax= 3.3e-03 nm, Epot= -1.76475e+03 Fmax= 1.00350e+02, atom= 94\n", + "Step= 309, Dmax= 2.0e-03 nm, Epot= -1.76517e+03 Fmax= 6.91986e+01, atom= 80\n", + "Step= 310, Dmax= 2.4e-03 nm, Epot= -1.76558e+03 Fmax= 1.20130e+02, atom= 94\n", + "Step= 311, Dmax= 2.8e-03 nm, Epot= -1.76598e+03 Fmax= 1.20165e+02, atom= 80\n", + "Step= 312, Dmax= 3.4e-03 nm, Epot= -1.76628e+03 Fmax= 1.59300e+02, atom= 94\n", + "Step= 313, Dmax= 4.1e-03 nm, Epot= -1.76657e+03 Fmax= 1.85532e+02, atom= 80\n", + "Step= 314, Dmax= 4.9e-03 nm, Epot= -1.76680e+03 Fmax= 2.20684e+02, atom= 94\n", + "Step= 315, Dmax= 5.9e-03 nm, Epot= -1.76681e+03 Fmax= 2.74426e+02, atom= 80\n", + "Step= 316, Dmax= 7.0e-03 nm, Epot= -1.76691e+03 Fmax= 3.14860e+02, atom= 94\n", + "Step= 318, Dmax= 4.2e-03 nm, Epot= -1.76869e+03 Fmax= 5.57988e+01, atom= 80\n", + "Step= 319, Dmax= 5.1e-03 nm, Epot= -1.76872e+03 Fmax= 3.44266e+02, atom= 94\n", + "Step= 320, Dmax= 6.1e-03 nm, Epot= -1.77022e+03 Fmax= 1.76829e+02, atom= 80\n", + "Step= 322, Dmax= 3.7e-03 nm, Epot= -1.77083e+03 Fmax= 1.26146e+02, atom= 94\n", + "Step= 324, Dmax= 2.2e-03 nm, Epot= -1.77135e+03 Fmax= 6.51935e+01, atom= 80\n", + "Step= 325, Dmax= 2.6e-03 nm, Epot= -1.77184e+03 Fmax= 1.47039e+02, atom= 94\n", + "Step= 326, Dmax= 3.2e-03 nm, Epot= -1.77235e+03 Fmax= 1.23268e+02, atom= 80\n", + "Step= 327, Dmax= 3.8e-03 nm, Epot= -1.77259e+03 Fmax= 1.93876e+02, atom= 94\n", + "Step= 328, Dmax= 4.5e-03 nm, Epot= -1.77304e+03 Fmax= 1.94069e+02, atom= 80\n", + "Step= 329, Dmax= 5.5e-03 nm, Epot= -1.77307e+03 Fmax= 2.67682e+02, atom= 94\n", + "Step= 330, Dmax= 6.5e-03 nm, Epot= -1.77331e+03 Fmax= 2.89155e+02, atom= 80\n", + "Step= 332, Dmax= 3.9e-03 nm, Epot= -1.77491e+03 Fmax= 3.91085e+01, atom= 94\n", + "Step= 333, Dmax= 4.7e-03 nm, Epot= -1.77533e+03 Fmax= 3.31564e+02, atom= 80\n", + "Step= 334, Dmax= 5.7e-03 nm, Epot= -1.77731e+03 Fmax= 1.63203e+02, atom= 94\n", + "Step= 336, Dmax= 3.4e-03 nm, Epot= -1.77789e+03 Fmax= 1.28061e+02, atom= 80\n", + "Step= 337, Dmax= 4.1e-03 nm, Epot= -1.77807e+03 Fmax= 2.20862e+02, atom= 94\n", + "Step= 338, Dmax= 4.9e-03 nm, Epot= -1.77865e+03 Fmax= 1.99452e+02, atom= 80\n", + "Step= 340, Dmax= 2.9e-03 nm, Epot= -1.77954e+03 Fmax= 4.95994e+01, atom= 94\n", + "Step= 341, Dmax= 3.5e-03 nm, Epot= -1.78015e+03 Fmax= 2.37474e+02, atom= 80\n", + "Step= 342, Dmax= 4.2e-03 nm, Epot= -1.78122e+03 Fmax= 1.26553e+02, atom= 94\n", + "Step= 344, Dmax= 2.5e-03 nm, Epot= -1.78176e+03 Fmax= 9.38963e+01, atom= 80\n", + "Step= 345, Dmax= 3.0e-03 nm, Epot= -1.78217e+03 Fmax= 1.64874e+02, atom= 94\n", + "Step= 346, Dmax= 3.6e-03 nm, Epot= -1.78271e+03 Fmax= 1.50207e+02, atom= 80\n", + "Step= 347, Dmax= 4.4e-03 nm, Epot= -1.78290e+03 Fmax= 2.26860e+02, atom= 94\n", + "Step= 348, Dmax= 5.3e-03 nm, Epot= -1.78337e+03 Fmax= 2.26253e+02, atom= 80\n", + "Step= 350, Dmax= 3.2e-03 nm, Epot= -1.78443e+03 Fmax= 4.25156e+01, atom= 94\n", + "Step= 351, Dmax= 3.8e-03 nm, Epot= -1.78520e+03 Fmax= 2.60945e+02, atom= 80\n", + "Step= 352, Dmax= 4.5e-03 nm, Epot= -1.78645e+03 Fmax= 1.35998e+02, atom= 94\n", + "Step= 354, Dmax= 2.7e-03 nm, Epot= -1.78699e+03 Fmax= 1.02894e+02, atom= 80\n", + "Step= 355, Dmax= 3.3e-03 nm, Epot= -1.78736e+03 Fmax= 1.77904e+02, atom= 94\n", + "Step= 356, Dmax= 3.9e-03 nm, Epot= -1.78789e+03 Fmax= 1.64462e+02, atom= 80\n", + "Step= 357, Dmax= 4.7e-03 nm, Epot= -1.78803e+03 Fmax= 2.43316e+02, atom= 94\n", + "Step= 358, Dmax= 5.6e-03 nm, Epot= -1.78845e+03 Fmax= 2.48512e+02, atom= 80\n", + "Step= 360, Dmax= 3.4e-03 nm, Epot= -1.78965e+03 Fmax= 4.07283e+01, atom= 94\n", + "Step= 361, Dmax= 4.1e-03 nm, Epot= -1.79033e+03 Fmax= 2.95734e+02, atom= 80\n", + "Step= 362, Dmax= 4.9e-03 nm, Epot= -1.79187e+03 Fmax= 1.33302e+02, atom= 94\n", + "Step= 364, Dmax= 2.9e-03 nm, Epot= -1.79236e+03 Fmax= 1.23954e+02, atom= 80\n", + "Step= 365, Dmax= 3.5e-03 nm, Epot= -1.79270e+03 Fmax= 1.80543e+02, atom= 94\n", + "Step= 366, Dmax= 4.2e-03 nm, Epot= -1.79313e+03 Fmax= 1.89348e+02, atom= 80\n", + "Step= 367, Dmax= 5.1e-03 nm, Epot= -1.79330e+03 Fmax= 2.50611e+02, atom= 94\n", + "Step= 368, Dmax= 6.1e-03 nm, Epot= -1.79351e+03 Fmax= 2.80963e+02, atom= 80\n", + "Step= 370, Dmax= 3.6e-03 nm, Epot= -1.79494e+03 Fmax= 3.15234e+01, atom= 68\n", + "Step= 371, Dmax= 4.4e-03 nm, Epot= -1.79602e+03 Fmax= 3.18779e+02, atom= 80\n", + "Step= 372, Dmax= 5.2e-03 nm, Epot= -1.79775e+03 Fmax= 1.52025e+02, atom= 94\n", + "Step= 374, Dmax= 3.1e-03 nm, Epot= -1.79825e+03 Fmax= 1.25696e+02, atom= 80\n", + "Step= 375, Dmax= 3.8e-03 nm, Epot= -1.79847e+03 Fmax= 2.03004e+02, atom= 94\n", + "Step= 376, Dmax= 4.5e-03 nm, Epot= -1.79891e+03 Fmax= 1.98942e+02, atom= 80\n", + "Step= 377, Dmax= 5.4e-03 nm, Epot= -1.79892e+03 Fmax= 2.76158e+02, atom= 94\n", + "Step= 378, Dmax= 6.5e-03 nm, Epot= -1.79912e+03 Fmax= 3.00731e+02, atom= 80\n", + "Step= 380, Dmax= 3.9e-03 nm, Epot= -1.80066e+03 Fmax= 3.47886e+01, atom= 94\n", + "Step= 381, Dmax= 4.7e-03 nm, Epot= -1.80102e+03 Fmax= 3.61736e+02, atom= 80\n", + "Step= 382, Dmax= 5.6e-03 nm, Epot= -1.80319e+03 Fmax= 1.45041e+02, atom= 94\n", + "Step= 384, Dmax= 3.4e-03 nm, Epot= -1.80357e+03 Fmax= 1.52590e+02, atom= 80\n", + "Step= 385, Dmax= 4.1e-03 nm, Epot= -1.80380e+03 Fmax= 2.03014e+02, atom= 94\n", + "Step= 386, Dmax= 4.9e-03 nm, Epot= -1.80405e+03 Fmax= 2.30176e+02, atom= 80\n", + "Step= 387, Dmax= 5.8e-03 nm, Epot= -1.80415e+03 Fmax= 2.82005e+02, atom= 94\n", + "Step= 389, Dmax= 3.5e-03 nm, Epot= -1.80545e+03 Fmax= 4.36180e+01, atom= 80\n", + "Step= 390, Dmax= 4.2e-03 nm, Epot= -1.80619e+03 Fmax= 2.83402e+02, atom= 94\n", + "Step= 391, Dmax= 5.1e-03 nm, Epot= -1.80713e+03 Fmax= 1.71959e+02, atom= 80\n", + "Step= 393, Dmax= 3.0e-03 nm, Epot= -1.80772e+03 Fmax= 9.10157e+01, atom= 94\n", + "Step= 394, Dmax= 3.6e-03 nm, Epot= -1.80781e+03 Fmax= 2.29411e+02, atom= 80\n", + "Step= 395, Dmax= 4.4e-03 nm, Epot= -1.80856e+03 Fmax= 1.50618e+02, atom= 94\n", + "Step= 397, Dmax= 2.6e-03 nm, Epot= -1.80908e+03 Fmax= 8.92157e+01, atom= 80\n", + "Step= 398, Dmax= 3.1e-03 nm, Epot= -1.80937e+03 Fmax= 1.78434e+02, atom= 94\n", + "Step= 399, Dmax= 3.8e-03 nm, Epot= -1.80983e+03 Fmax= 1.61706e+02, atom= 80\n", + "Step= 400, Dmax= 4.5e-03 nm, Epot= -1.80994e+03 Fmax= 2.31608e+02, atom= 80\n", + "Step= 401, Dmax= 5.4e-03 nm, Epot= -1.81019e+03 Fmax= 2.55573e+02, atom= 80\n", + "Step= 402, Dmax= 6.5e-03 nm, Epot= -1.81019e+03 Fmax= 3.17516e+02, atom= 80\n", + "Step= 404, Dmax= 3.9e-03 nm, Epot= -1.81172e+03 Fmax= 4.73731e+01, atom= 80\n", + "Step= 405, Dmax= 4.7e-03 nm, Epot= -1.81227e+03 Fmax= 3.20210e+02, atom= 80\n", + "Step= 406, Dmax= 5.6e-03 nm, Epot= -1.81336e+03 Fmax= 1.89319e+02, atom= 80\n", + "Step= 408, Dmax= 3.4e-03 nm, Epot= -1.81400e+03 Fmax= 1.03325e+02, atom= 94\n", + "Step= 410, Dmax= 2.0e-03 nm, Epot= -1.81442e+03 Fmax= 8.28590e+01, atom= 80\n", + "Step= 411, Dmax= 2.4e-03 nm, Epot= -1.81483e+03 Fmax= 1.24045e+02, atom= 94\n", + "Step= 412, Dmax= 2.9e-03 nm, Epot= -1.81521e+03 Fmax= 1.39555e+02, atom= 80\n", + "Step= 413, Dmax= 3.5e-03 nm, Epot= -1.81556e+03 Fmax= 1.63175e+02, atom= 94\n", + "Step= 414, Dmax= 4.2e-03 nm, Epot= -1.81578e+03 Fmax= 2.14659e+02, atom= 80\n", + "Step= 415, Dmax= 5.0e-03 nm, Epot= -1.81615e+03 Fmax= 2.24732e+02, atom= 80\n", + "Step= 417, Dmax= 3.0e-03 nm, Epot= -1.81704e+03 Fmax= 5.61231e+01, atom= 80\n", + "Step= 418, Dmax= 3.6e-03 nm, Epot= -1.81757e+03 Fmax= 2.36001e+02, atom= 80\n", + "Step= 419, Dmax= 4.4e-03 nm, Epot= -1.81831e+03 Fmax= 1.59013e+02, atom= 80\n", + "Step= 421, Dmax= 2.6e-03 nm, Epot= -1.81888e+03 Fmax= 6.84069e+01, atom= 94\n", + "Step= 422, Dmax= 3.1e-03 nm, Epot= -1.81925e+03 Fmax= 2.05728e+02, atom= 80\n", + "Step= 423, Dmax= 3.8e-03 nm, Epot= -1.81997e+03 Fmax= 1.21486e+02, atom= 94\n", + "Step= 425, Dmax= 2.3e-03 nm, Epot= -1.82044e+03 Fmax= 8.62634e+01, atom= 80\n", + "Step= 426, Dmax= 2.7e-03 nm, Epot= -1.82087e+03 Fmax= 1.42481e+02, atom= 94\n", + "Step= 427, Dmax= 3.3e-03 nm, Epot= -1.82129e+03 Fmax= 1.51899e+02, atom= 80\n", + "Step= 428, Dmax= 3.9e-03 nm, Epot= -1.82163e+03 Fmax= 1.84924e+02, atom= 80\n", + "Step= 429, Dmax= 4.7e-03 nm, Epot= -1.82186e+03 Fmax= 2.35360e+02, atom= 80\n", + "Step= 430, Dmax= 5.6e-03 nm, Epot= -1.82221e+03 Fmax= 2.54829e+02, atom= 80\n", + "Step= 432, Dmax= 3.4e-03 nm, Epot= -1.82329e+03 Fmax= 5.79886e+01, atom= 80\n", + "Step= 433, Dmax= 4.0e-03 nm, Epot= -1.82384e+03 Fmax= 2.67259e+02, atom= 80\n", + "Step= 434, Dmax= 4.9e-03 nm, Epot= -1.82472e+03 Fmax= 1.71413e+02, atom= 80\n", + "Step= 436, Dmax= 2.9e-03 nm, Epot= -1.82536e+03 Fmax= 7.98972e+01, atom= 94\n", + "Step= 437, Dmax= 3.5e-03 nm, Epot= -1.82567e+03 Fmax= 2.28409e+02, atom= 80\n", + "Step= 438, Dmax= 4.2e-03 nm, Epot= -1.82650e+03 Fmax= 1.32985e+02, atom= 80\n", + "Step= 440, Dmax= 2.5e-03 nm, Epot= -1.82702e+03 Fmax= 9.76965e+01, atom= 80\n", + "Step= 441, Dmax= 3.0e-03 nm, Epot= -1.82746e+03 Fmax= 1.57616e+02, atom= 80\n", + "Step= 442, Dmax= 3.6e-03 nm, Epot= -1.82792e+03 Fmax= 1.68451e+02, atom= 80\n", + "Step= 443, Dmax= 4.3e-03 nm, Epot= -1.82827e+03 Fmax= 2.07622e+02, atom= 80\n", + "Step= 444, Dmax= 5.2e-03 nm, Epot= -1.82852e+03 Fmax= 2.55624e+02, atom= 80\n", + "Step= 445, Dmax= 6.3e-03 nm, Epot= -1.82883e+03 Fmax= 2.90471e+02, atom= 80\n", + "Step= 447, Dmax= 3.8e-03 nm, Epot= -1.83014e+03 Fmax= 5.66583e+01, atom= 80\n", + "Step= 448, Dmax= 4.5e-03 nm, Epot= -1.83078e+03 Fmax= 3.03551e+02, atom= 80\n", + "Step= 449, Dmax= 5.4e-03 nm, Epot= -1.83186e+03 Fmax= 1.81349e+02, atom= 80\n", + "Step= 451, Dmax= 3.2e-03 nm, Epot= -1.83254e+03 Fmax= 9.53221e+01, atom= 80\n", + "Step= 452, Dmax= 3.9e-03 nm, Epot= -1.83273e+03 Fmax= 2.48749e+02, atom= 80\n", + "Step= 453, Dmax= 4.7e-03 nm, Epot= -1.83365e+03 Fmax= 1.52258e+02, atom= 80\n", + "Step= 455, Dmax= 2.8e-03 nm, Epot= -1.83424e+03 Fmax= 1.01018e+02, atom= 80\n", + "Step= 456, Dmax= 3.4e-03 nm, Epot= -1.83465e+03 Fmax= 1.83992e+02, atom= 80\n", + "Step= 457, Dmax= 4.0e-03 nm, Epot= -1.83517e+03 Fmax= 1.74041e+02, atom= 80\n", + "Step= 458, Dmax= 4.8e-03 nm, Epot= -1.83540e+03 Fmax= 2.45168e+02, atom= 80\n", + "Step= 459, Dmax= 5.8e-03 nm, Epot= -1.83576e+03 Fmax= 2.63910e+02, atom= 80\n", + "Step= 460, Dmax= 7.0e-03 nm, Epot= -1.83579e+03 Fmax= 3.44424e+02, atom= 80\n", + "Step= 461, Dmax= 8.4e-03 nm, Epot= -1.83580e+03 Fmax= 3.81364e+02, atom= 80\n", + "Step= 463, Dmax= 5.0e-03 nm, Epot= -1.83803e+03 Fmax= 4.23540e+01, atom= 68\n", + "Step= 464, Dmax= 6.0e-03 nm, Epot= -1.83848e+03 Fmax= 4.17138e+02, atom= 80\n", + "Step= 465, Dmax= 7.2e-03 nm, Epot= -1.84087e+03 Fmax= 2.19194e+02, atom= 80\n", + "Step= 467, Dmax= 4.3e-03 nm, Epot= -1.84154e+03 Fmax= 1.59405e+02, atom= 80\n", + "Step= 469, Dmax= 2.6e-03 nm, Epot= -1.84216e+03 Fmax= 6.27535e+01, atom= 80\n", + "Step= 470, Dmax= 3.1e-03 nm, Epot= -1.84272e+03 Fmax= 2.00178e+02, atom= 80\n", + "Step= 471, Dmax= 3.8e-03 nm, Epot= -1.84345e+03 Fmax= 1.19255e+02, atom= 80\n", + "Step= 472, Dmax= 4.5e-03 nm, Epot= -1.84349e+03 Fmax= 2.61373e+02, atom= 80\n", + "Step= 473, Dmax= 5.4e-03 nm, Epot= -1.84433e+03 Fmax= 1.98353e+02, atom= 80\n", + "Step= 475, Dmax= 3.2e-03 nm, Epot= -1.84507e+03 Fmax= 8.63373e+01, atom= 80\n", + "Step= 476, Dmax= 3.9e-03 nm, Epot= -1.84536e+03 Fmax= 2.42891e+02, atom= 80\n", + "Step= 477, Dmax= 4.7e-03 nm, Epot= -1.84614e+03 Fmax= 1.59814e+02, atom= 80\n", + "Step= 479, Dmax= 2.8e-03 nm, Epot= -1.84675e+03 Fmax= 7.66918e+01, atom= 80\n", + "Step= 480, Dmax= 3.4e-03 nm, Epot= -1.84716e+03 Fmax= 2.01635e+02, atom= 80\n", + "Step= 481, Dmax= 4.0e-03 nm, Epot= -1.84786e+03 Fmax= 1.40153e+02, atom= 80\n", + "Step= 483, Dmax= 2.4e-03 nm, Epot= -1.84839e+03 Fmax= 6.96273e+01, atom= 80\n", + "Step= 484, Dmax= 2.9e-03 nm, Epot= -1.84891e+03 Fmax= 1.73185e+02, atom= 80\n", + "Step= 485, Dmax= 3.5e-03 nm, Epot= -1.84948e+03 Fmax= 1.23526e+02, atom= 80\n", + "Step= 486, Dmax= 4.2e-03 nm, Epot= -1.84968e+03 Fmax= 2.34336e+02, atom= 80\n", + "Step= 487, Dmax= 5.0e-03 nm, Epot= -1.85030e+03 Fmax= 1.89255e+02, atom= 80\n", + "Step= 489, Dmax= 3.0e-03 nm, Epot= -1.85104e+03 Fmax= 6.32265e+01, atom= 80\n", + "Step= 490, Dmax= 3.6e-03 nm, Epot= -1.85153e+03 Fmax= 2.22300e+02, atom= 80\n", + "Step= 491, Dmax= 4.3e-03 nm, Epot= -1.85235e+03 Fmax= 1.43259e+02, atom= 80\n", + "Step= 493, Dmax= 2.6e-03 nm, Epot= -1.85288e+03 Fmax= 7.67165e+01, atom= 80\n", + "Step= 494, Dmax= 3.1e-03 nm, Epot= -1.85331e+03 Fmax= 1.87241e+02, atom= 80\n", + "Step= 495, Dmax= 3.7e-03 nm, Epot= -1.85392e+03 Fmax= 1.25716e+02, atom= 80\n", + "Step= 496, Dmax= 4.5e-03 nm, Epot= -1.85400e+03 Fmax= 2.58745e+02, atom= 80\n", + "Step= 497, Dmax= 5.4e-03 nm, Epot= -1.85473e+03 Fmax= 1.89945e+02, atom= 80\n", + "Step= 499, Dmax= 3.2e-03 nm, Epot= -1.85548e+03 Fmax= 7.92876e+01, atom= 80\n", + "Step= 500, Dmax= 3.9e-03 nm, Epot= -1.85578e+03 Fmax= 2.23888e+02, atom= 80\n", + "Step= 501, Dmax= 4.7e-03 nm, Epot= -1.85654e+03 Fmax= 1.65683e+02, atom= 80\n", + "Step= 503, Dmax= 2.8e-03 nm, Epot= -1.85715e+03 Fmax= 6.78244e+01, atom= 80\n", + "Step= 504, Dmax= 3.4e-03 nm, Epot= -1.85759e+03 Fmax= 2.14056e+02, atom= 80\n", + "Step= 505, Dmax= 4.0e-03 nm, Epot= -1.85832e+03 Fmax= 1.17915e+02, atom= 80\n", + "Step= 507, Dmax= 2.4e-03 nm, Epot= -1.85882e+03 Fmax= 8.50859e+01, atom= 80\n", + "Step= 508, Dmax= 2.9e-03 nm, Epot= -1.85928e+03 Fmax= 1.40423e+02, atom= 80\n", + "Step= 509, Dmax= 3.5e-03 nm, Epot= -1.85974e+03 Fmax= 1.51169e+02, atom= 80\n", + "Step= 510, Dmax= 4.2e-03 nm, Epot= -1.86009e+03 Fmax= 1.80443e+02, atom= 80\n", + "Step= 511, Dmax= 5.0e-03 nm, Epot= -1.86038e+03 Fmax= 2.38707e+02, atom= 80\n", + "Step= 512, Dmax= 6.0e-03 nm, Epot= -1.86073e+03 Fmax= 2.41644e+02, atom= 80\n", + "Step= 514, Dmax= 3.6e-03 nm, Epot= -1.86183e+03 Fmax= 5.26862e+01, atom= 80\n", + "Step= 515, Dmax= 4.3e-03 nm, Epot= -1.86255e+03 Fmax= 2.46202e+02, atom= 80\n", + "Step= 516, Dmax= 5.2e-03 nm, Epot= -1.86345e+03 Fmax= 1.81651e+02, atom= 80\n", + "Step= 518, Dmax= 3.1e-03 nm, Epot= -1.86412e+03 Fmax= 6.98732e+01, atom= 80\n", + "Step= 519, Dmax= 3.7e-03 nm, Epot= -1.86451e+03 Fmax= 2.43452e+02, atom= 80\n", + "Step= 520, Dmax= 4.5e-03 nm, Epot= -1.86541e+03 Fmax= 1.16776e+02, atom= 80\n", + "Step= 522, Dmax= 2.7e-03 nm, Epot= -1.86594e+03 Fmax= 1.06046e+02, atom= 80\n", + "Step= 523, Dmax= 3.2e-03 nm, Epot= -1.86640e+03 Fmax= 1.38050e+02, atom= 80\n", + "Step= 524, Dmax= 3.9e-03 nm, Epot= -1.86683e+03 Fmax= 1.82079e+02, atom= 80\n", + "Step= 525, Dmax= 4.7e-03 nm, Epot= -1.86730e+03 Fmax= 1.77157e+02, atom= 80\n", + "Step= 526, Dmax= 5.6e-03 nm, Epot= -1.86739e+03 Fmax= 2.82852e+02, atom= 80\n", + "Step= 527, Dmax= 6.7e-03 nm, Epot= -1.86803e+03 Fmax= 2.38367e+02, atom= 80\n", + "Step= 529, Dmax= 4.0e-03 nm, Epot= -1.86914e+03 Fmax= 8.18101e+01, atom= 80\n", + "Step= 530, Dmax= 4.8e-03 nm, Epot= -1.86942e+03 Fmax= 2.55930e+02, atom= 80\n", + "Step= 531, Dmax= 5.8e-03 nm, Epot= -1.87033e+03 Fmax= 2.08711e+02, atom= 80\n", + "Step= 533, Dmax= 3.5e-03 nm, Epot= -1.87116e+03 Fmax= 6.50171e+01, atom= 80\n", + "Step= 534, Dmax= 4.2e-03 nm, Epot= -1.87161e+03 Fmax= 2.74296e+02, atom= 80\n", + "Step= 535, Dmax= 5.0e-03 nm, Epot= -1.87273e+03 Fmax= 1.15138e+02, atom= 80\n", + "Step= 537, Dmax= 3.0e-03 nm, Epot= -1.87328e+03 Fmax= 1.28963e+02, atom= 80\n", + "Step= 538, Dmax= 3.6e-03 nm, Epot= -1.87379e+03 Fmax= 1.35137e+02, atom= 80\n", + "Step= 539, Dmax= 4.3e-03 nm, Epot= -1.87418e+03 Fmax= 2.14650e+02, atom= 80\n", + "Step= 540, Dmax= 5.2e-03 nm, Epot= -1.87482e+03 Fmax= 1.73804e+02, atom= 80\n", + "Step= 542, Dmax= 3.1e-03 nm, Epot= -1.87561e+03 Fmax= 7.50648e+01, atom= 80\n", + "Step= 543, Dmax= 3.7e-03 nm, Epot= -1.87630e+03 Fmax= 1.70706e+02, atom= 80\n", + "Step= 544, Dmax= 4.5e-03 nm, Epot= -1.87689e+03 Fmax= 1.85770e+02, atom= 80\n", + "Step= 545, Dmax= 5.4e-03 nm, Epot= -1.87730e+03 Fmax= 2.05719e+02, atom= 80\n", + "Step= 546, Dmax= 6.5e-03 nm, Epot= -1.87745e+03 Fmax= 3.04940e+02, atom= 80\n", + "Step= 547, Dmax= 7.7e-03 nm, Epot= -1.87809e+03 Fmax= 2.67408e+02, atom= 80\n", + "Step= 549, Dmax= 4.6e-03 nm, Epot= -1.87950e+03 Fmax= 8.78489e+01, atom= 80\n", + "Step= 550, Dmax= 5.6e-03 nm, Epot= -1.87977e+03 Fmax= 2.76585e+02, atom= 80\n", + "Step= 551, Dmax= 6.7e-03 nm, Epot= -1.88078e+03 Fmax= 2.39562e+02, atom= 80\n", + "Step= 553, Dmax= 4.0e-03 nm, Epot= -1.88184e+03 Fmax= 6.45684e+01, atom= 94\n", + "Step= 554, Dmax= 4.8e-03 nm, Epot= -1.88235e+03 Fmax= 3.06411e+02, atom= 80\n", + "Step= 555, Dmax= 5.8e-03 nm, Epot= -1.88373e+03 Fmax= 1.23523e+02, atom= 80\n", + "Step= 557, Dmax= 3.5e-03 nm, Epot= -1.88433e+03 Fmax= 1.46191e+02, atom= 80\n", + "Step= 558, Dmax= 4.2e-03 nm, Epot= -1.88489e+03 Fmax= 1.44182e+02, atom= 80\n", + "Step= 559, Dmax= 5.0e-03 nm, Epot= -1.88521e+03 Fmax= 2.41718e+02, atom= 80\n", + "Step= 560, Dmax= 6.0e-03 nm, Epot= -1.88597e+03 Fmax= 1.84754e+02, atom= 80\n", + "Step= 562, Dmax= 3.6e-03 nm, Epot= -1.88686e+03 Fmax= 8.89188e+01, atom= 80\n", + "Step= 563, Dmax= 4.3e-03 nm, Epot= -1.88745e+03 Fmax= 1.83771e+02, atom= 80\n", + "Step= 564, Dmax= 5.2e-03 nm, Epot= -1.88804e+03 Fmax= 2.08128e+02, atom= 80\n", + "Step= 565, Dmax= 6.2e-03 nm, Epot= -1.88847e+03 Fmax= 2.21580e+02, atom= 80\n", + "Step= 567, Dmax= 3.7e-03 nm, Epot= -1.88961e+03 Fmax= 6.09289e+01, atom= 80\n", + "Step= 568, Dmax= 4.5e-03 nm, Epot= -1.89069e+03 Fmax= 1.79435e+02, atom= 80\n", + "Step= 569, Dmax= 5.4e-03 nm, Epot= -1.89119e+03 Fmax= 2.23044e+02, atom= 80\n", + "Step= 570, Dmax= 6.4e-03 nm, Epot= -1.89168e+03 Fmax= 2.18898e+02, atom= 80\n", + "Step= 572, Dmax= 3.9e-03 nm, Epot= -1.89281e+03 Fmax= 6.88319e+01, atom= 80\n", + "Step= 573, Dmax= 4.6e-03 nm, Epot= -1.89364e+03 Fmax= 1.91877e+02, atom= 80\n", + "Step= 574, Dmax= 5.6e-03 nm, Epot= -1.89420e+03 Fmax= 2.17797e+02, atom= 80\n", + "Step= 575, Dmax= 6.7e-03 nm, Epot= -1.89457e+03 Fmax= 2.32782e+02, atom= 80\n", + "Step= 577, Dmax= 4.0e-03 nm, Epot= -1.89582e+03 Fmax= 6.18842e+01, atom= 80\n", + "Step= 578, Dmax= 4.8e-03 nm, Epot= -1.89678e+03 Fmax= 1.91105e+02, atom= 80\n", + "Step= 579, Dmax= 5.8e-03 nm, Epot= -1.89726e+03 Fmax= 2.27435e+02, atom= 80\n", + "Step= 580, Dmax= 6.9e-03 nm, Epot= -1.89763e+03 Fmax= 2.34851e+02, atom= 80\n", + "Step= 582, Dmax= 4.2e-03 nm, Epot= -1.89891e+03 Fmax= 6.49026e+01, atom= 80\n", + "Step= 583, Dmax= 5.0e-03 nm, Epot= -1.89964e+03 Fmax= 2.03357e+02, atom= 80\n", + "Step= 584, Dmax= 6.0e-03 nm, Epot= -1.90017e+03 Fmax= 2.22109e+02, atom= 80\n", + "Step= 585, Dmax= 7.2e-03 nm, Epot= -1.90037e+03 Fmax= 2.49315e+02, atom= 80\n", + "Step= 587, Dmax= 4.3e-03 nm, Epot= -1.90179e+03 Fmax= 5.72050e+01, atom= 80\n", + "Step= 588, Dmax= 5.2e-03 nm, Epot= -1.90260e+03 Fmax= 2.02239e+02, atom= 80\n", + "Step= 589, Dmax= 6.2e-03 nm, Epot= -1.90301e+03 Fmax= 2.31574e+02, atom= 80\n", + "Step= 590, Dmax= 7.4e-03 nm, Epot= -1.90318e+03 Fmax= 2.52859e+02, atom= 80\n", + "Step= 592, Dmax= 4.5e-03 nm, Epot= -1.90466e+03 Fmax= 5.79649e+01, atom= 80\n", + "Step= 593, Dmax= 5.4e-03 nm, Epot= -1.90516e+03 Fmax= 2.19207e+02, atom= 80\n", + "Step= 594, Dmax= 6.4e-03 nm, Epot= -1.90568e+03 Fmax= 2.21179e+02, atom= 80\n", + "Step= 596, Dmax= 3.9e-03 nm, Epot= -1.90678e+03 Fmax= 4.22893e+01, atom= 80\n", + "Step= 597, Dmax= 4.6e-03 nm, Epot= -1.90732e+03 Fmax= 2.38296e+02, atom= 80\n", + "Step= 598, Dmax= 5.6e-03 nm, Epot= -1.90831e+03 Fmax= 1.24856e+02, atom= 80\n", + "Step= 600, Dmax= 3.3e-03 nm, Epot= -1.90879e+03 Fmax= 1.01643e+02, atom= 80\n", + "Step= 601, Dmax= 4.0e-03 nm, Epot= -1.90902e+03 Fmax= 1.43153e+02, atom= 80\n", + "Step= 602, Dmax= 4.8e-03 nm, Epot= -1.90926e+03 Fmax= 1.78307e+02, atom= 80\n", + "Step= 603, Dmax= 5.8e-03 nm, Epot= -1.90949e+03 Fmax= 1.85744e+02, atom= 80\n", + "Step= 605, Dmax= 3.5e-03 nm, Epot= -1.91041e+03 Fmax= 4.80111e+01, atom= 80\n", + "Step= 606, Dmax= 4.1e-03 nm, Epot= -1.91078e+03 Fmax= 1.66292e+02, atom= 80\n", + "Step= 607, Dmax= 5.0e-03 nm, Epot= -1.91118e+03 Fmax= 1.61702e+02, atom= 80\n", + "Step= 609, Dmax= 3.0e-03 nm, Epot= -1.91189e+03 Fmax= 3.61518e+01, atom= 80\n", + "Step= 610, Dmax= 3.6e-03 nm, Epot= -1.91231e+03 Fmax= 1.69479e+02, atom= 80\n", + "Step= 611, Dmax= 4.3e-03 nm, Epot= -1.91291e+03 Fmax= 1.03022e+02, atom= 80\n", + "Step= 613, Dmax= 2.6e-03 nm, Epot= -1.91331e+03 Fmax= 6.70445e+01, atom= 80\n", + "Step= 614, Dmax= 3.1e-03 nm, Epot= -1.91350e+03 Fmax= 1.16016e+02, atom= 80\n", + "Step= 615, Dmax= 3.7e-03 nm, Epot= -1.91378e+03 Fmax= 1.24321e+02, atom= 80\n", + "Step= 616, Dmax= 4.5e-03 nm, Epot= -1.91388e+03 Fmax= 1.50904e+02, atom= 80\n", + "Step= 617, Dmax= 5.4e-03 nm, Epot= -1.91388e+03 Fmax= 1.91850e+02, atom= 80\n", + "Step= 618, Dmax= 6.4e-03 nm, Epot= -1.91394e+03 Fmax= 2.07361e+02, atom= 80\n", + "Step= 620, Dmax= 3.9e-03 nm, Epot= -1.91521e+03 Fmax= 4.03950e+01, atom= 80\n", + "Step= 622, Dmax= 2.3e-03 nm, Epot= -1.91551e+03 Fmax= 8.77072e+01, atom= 80\n", + "Step= 623, Dmax= 2.8e-03 nm, Epot= -1.91579e+03 Fmax= 8.94044e+01, atom= 80\n", + "Step= 624, Dmax= 3.3e-03 nm, Epot= -1.91592e+03 Fmax= 1.14441e+02, atom= 80\n", + "Step= 625, Dmax= 4.0e-03 nm, Epot= -1.91605e+03 Fmax= 1.37937e+02, atom= 80\n", + "Step= 626, Dmax= 4.8e-03 nm, Epot= -1.91610e+03 Fmax= 1.57828e+02, atom= 80\n", + "Step= 628, Dmax= 2.9e-03 nm, Epot= -1.91705e+03 Fmax= 2.85342e+01, atom= 80\n", + "Step= 629, Dmax= 3.5e-03 nm, Epot= -1.91734e+03 Fmax= 1.36322e+02, atom= 80\n", + "Step= 630, Dmax= 4.1e-03 nm, Epot= -1.91772e+03 Fmax= 1.21877e+02, atom= 80\n", + "Step= 632, Dmax= 2.5e-03 nm, Epot= -1.91843e+03 Fmax= 3.93435e+01, atom= 80\n", + "Step= 633, Dmax= 3.0e-03 nm, Epot= -1.91845e+03 Fmax= 1.19798e+02, atom= 80\n", + "Step= 634, Dmax= 3.6e-03 nm, Epot= -1.91885e+03 Fmax= 1.05048e+02, atom= 8\n", + "Step= 636, Dmax= 2.1e-03 nm, Epot= -1.91948e+03 Fmax= 3.03549e+01, atom= 80\n", + "Step= 638, Dmax= 1.3e-03 nm, Epot= -1.91976e+03 Fmax= 6.01867e+01, atom= 8\n", + "Step= 639, Dmax= 1.5e-03 nm, Epot= -1.92003e+03 Fmax= 3.24648e+01, atom= 4\n", + "Step= 640, Dmax= 1.9e-03 nm, Epot= -1.92027e+03 Fmax= 9.38702e+01, atom= 8\n", + "Step= 641, Dmax= 2.2e-03 nm, Epot= -1.92068e+03 Fmax= 4.07342e+01, atom= 8\n", + "Step= 643, Dmax= 1.3e-03 nm, Epot= -1.92094e+03 Fmax= 5.76210e+01, atom= 8\n", + "Step= 644, Dmax= 1.6e-03 nm, Epot= -1.92121e+03 Fmax= 3.55493e+01, atom= 4\n", + "Step= 645, Dmax= 1.9e-03 nm, Epot= -1.92146e+03 Fmax= 9.87100e+01, atom= 8\n", + "Step= 646, Dmax= 2.3e-03 nm, Epot= -1.92186e+03 Fmax= 4.09362e+01, atom= 8\n", + "Step= 648, Dmax= 1.4e-03 nm, Epot= -1.92213e+03 Fmax= 6.09304e+01, atom= 8\n", + "Step= 649, Dmax= 1.7e-03 nm, Epot= -1.92241e+03 Fmax= 3.63382e+01, atom= 4\n", + "Step= 650, Dmax= 2.0e-03 nm, Epot= -1.92267e+03 Fmax= 1.02325e+02, atom= 8\n", + "Step= 651, Dmax= 2.4e-03 nm, Epot= -1.92308e+03 Fmax= 4.25280e+01, atom= 8\n", + "Step= 653, Dmax= 1.4e-03 nm, Epot= -1.92336e+03 Fmax= 6.27646e+01, atom= 8\n", + "Step= 654, Dmax= 1.7e-03 nm, Epot= -1.92364e+03 Fmax= 3.76057e+01, atom= 4\n", + "Step= 655, Dmax= 2.1e-03 nm, Epot= -1.92388e+03 Fmax= 1.07348e+02, atom= 8\n", + "Step= 656, Dmax= 2.5e-03 nm, Epot= -1.92434e+03 Fmax= 4.34368e+01, atom= 8\n", + "Step= 658, Dmax= 1.5e-03 nm, Epot= -1.92463e+03 Fmax= 6.52203e+01, atom= 8\n", + "Step= 659, Dmax= 1.8e-03 nm, Epot= -1.92493e+03 Fmax= 3.92239e+01, atom= 67\n", + "Step= 660, Dmax= 2.1e-03 nm, Epot= -1.92513e+03 Fmax= 1.11688e+02, atom= 8\n", + "Step= 661, Dmax= 2.6e-03 nm, Epot= -1.92566e+03 Fmax= 4.56978e+01, atom= 67\n", + "Step= 663, Dmax= 1.5e-03 nm, Epot= -1.92596e+03 Fmax= 6.59605e+01, atom= 8\n", + "Step= 664, Dmax= 1.9e-03 nm, Epot= -1.92629e+03 Fmax= 4.36022e+01, atom= 67\n", + "Step= 665, Dmax= 2.2e-03 nm, Epot= -1.92643e+03 Fmax= 1.09696e+02, atom= 8\n", + "Step= 666, Dmax= 2.7e-03 nm, Epot= -1.92699e+03 Fmax= 5.57959e+01, atom= 73\n", + "Step= 668, Dmax= 1.6e-03 nm, Epot= -1.92732e+03 Fmax= 5.70265e+01, atom= 83\n", + "Step= 669, Dmax= 1.9e-03 nm, Epot= -1.92763e+03 Fmax= 5.92593e+01, atom= 73\n", + "Step= 670, Dmax= 2.3e-03 nm, Epot= -1.92783e+03 Fmax= 9.53056e+01, atom= 73\n", + "Step= 671, Dmax= 2.8e-03 nm, Epot= -1.92822e+03 Fmax= 8.32827e+01, atom= 73\n", + "Step= 673, Dmax= 1.7e-03 nm, Epot= -1.92870e+03 Fmax= 3.60473e+01, atom= 43\n", + "Step= 674, Dmax= 2.0e-03 nm, Epot= -1.92916e+03 Fmax= 6.66725e+01, atom= 73\n", + "Step= 675, Dmax= 2.4e-03 nm, Epot= -1.92942e+03 Fmax= 9.33698e+01, atom= 73\n", + "Step= 676, Dmax= 2.9e-03 nm, Epot= -1.92975e+03 Fmax= 9.16722e+01, atom= 73\n", + "Step= 677, Dmax= 3.4e-03 nm, Epot= -1.92982e+03 Fmax= 1.37834e+02, atom= 73\n", + "Step= 678, Dmax= 4.1e-03 nm, Epot= -1.93021e+03 Fmax= 1.30635e+02, atom= 73\n", + "Step= 680, Dmax= 2.5e-03 nm, Epot= -1.93099e+03 Fmax= 3.64143e+01, atom= 43\n", + "Step= 681, Dmax= 3.0e-03 nm, Epot= -1.93129e+03 Fmax= 1.41812e+02, atom= 73\n", + "Step= 682, Dmax= 3.6e-03 nm, Epot= -1.93195e+03 Fmax= 9.45319e+01, atom= 73\n", + "Step= 684, Dmax= 2.1e-03 nm, Epot= -1.93242e+03 Fmax= 4.35319e+01, atom= 45\n", + "Step= 685, Dmax= 2.6e-03 nm, Epot= -1.93263e+03 Fmax= 1.30327e+02, atom= 73\n", + "Step= 686, Dmax= 3.1e-03 nm, Epot= -1.93326e+03 Fmax= 7.01076e+01, atom= 73\n", + "Step= 688, Dmax= 1.8e-03 nm, Epot= -1.93363e+03 Fmax= 5.48650e+01, atom= 73\n", + "Step= 689, Dmax= 2.2e-03 nm, Epot= -1.93394e+03 Fmax= 8.58786e+01, atom= 73\n", + "Step= 690, Dmax= 2.7e-03 nm, Epot= -1.93427e+03 Fmax= 9.24230e+01, atom= 73\n", + "Step= 691, Dmax= 3.2e-03 nm, Epot= -1.93452e+03 Fmax= 1.13677e+02, atom= 73\n", + "Step= 692, Dmax= 3.8e-03 nm, Epot= -1.93471e+03 Fmax= 1.41645e+02, atom= 73\n", + "Step= 693, Dmax= 4.6e-03 nm, Epot= -1.93492e+03 Fmax= 1.57637e+02, atom= 73\n", + "Step= 695, Dmax= 2.8e-03 nm, Epot= -1.93581e+03 Fmax= 3.31622e+01, atom= 43\n", + "Step= 696, Dmax= 3.3e-03 nm, Epot= -1.93645e+03 Fmax= 1.34886e+02, atom= 73\n", + "Step= 697, Dmax= 4.0e-03 nm, Epot= -1.93683e+03 Fmax= 1.26959e+02, atom= 73\n", + "Step= 699, Dmax= 2.4e-03 nm, Epot= -1.93742e+03 Fmax= 2.93981e+01, atom= 43\n", + "Step= 700, Dmax= 2.9e-03 nm, Epot= -1.93784e+03 Fmax= 1.57698e+02, atom= 73\n", + "Step= 701, Dmax= 3.4e-03 nm, Epot= -1.93860e+03 Fmax= 6.58372e+01, atom= 73\n", + "Step= 703, Dmax= 2.1e-03 nm, Epot= -1.93892e+03 Fmax= 7.34898e+01, atom= 73\n", + "Step= 704, Dmax= 2.5e-03 nm, Epot= -1.93923e+03 Fmax= 8.41663e+01, atom= 73\n", + "Step= 705, Dmax= 3.0e-03 nm, Epot= -1.93947e+03 Fmax= 1.14354e+02, atom= 73\n", + "Step= 706, Dmax= 3.6e-03 nm, Epot= -1.93977e+03 Fmax= 1.15985e+02, atom= 73\n", + "Step= 707, Dmax= 4.3e-03 nm, Epot= -1.93981e+03 Fmax= 1.68266e+02, atom= 73\n", + "Step= 708, Dmax= 5.1e-03 nm, Epot= -1.94013e+03 Fmax= 1.65476e+02, atom= 73\n", + "Step= 710, Dmax= 3.1e-03 nm, Epot= -1.94098e+03 Fmax= 3.96665e+01, atom= 73\n", + "Step= 711, Dmax= 3.7e-03 nm, Epot= -1.94113e+03 Fmax= 1.89921e+02, atom= 73\n", + "Step= 712, Dmax= 4.4e-03 nm, Epot= -1.94197e+03 Fmax= 1.02348e+02, atom= 73\n", + "Step= 714, Dmax= 2.7e-03 nm, Epot= -1.94235e+03 Fmax= 6.79933e+01, atom= 73\n", + "Step= 715, Dmax= 3.2e-03 nm, Epot= -1.94245e+03 Fmax= 1.46149e+02, atom= 73\n", + "Step= 716, Dmax= 3.8e-03 nm, Epot= -1.94295e+03 Fmax= 1.02122e+02, atom= 73\n", + "Step= 718, Dmax= 2.3e-03 nm, Epot= -1.94337e+03 Fmax= 5.10269e+01, atom= 73\n", + "Step= 719, Dmax= 2.8e-03 nm, Epot= -1.94361e+03 Fmax= 1.23305e+02, atom= 73\n", + "Step= 720, Dmax= 3.3e-03 nm, Epot= -1.94403e+03 Fmax= 9.53611e+01, atom= 73\n", + "Step= 721, Dmax= 4.0e-03 nm, Epot= -1.94406e+03 Fmax= 1.60309e+02, atom= 73\n", + "Step= 722, Dmax= 4.8e-03 nm, Epot= -1.94442e+03 Fmax= 1.53375e+02, atom= 73\n", + "Step= 724, Dmax= 2.9e-03 nm, Epot= -1.94510e+03 Fmax= 3.10758e+01, atom= 40\n", + "Step= 725, Dmax= 3.4e-03 nm, Epot= -1.94529e+03 Fmax= 2.04147e+02, atom= 73\n", + "Step= 726, Dmax= 4.1e-03 nm, Epot= -1.94631e+03 Fmax= 6.55691e+01, atom= 73\n", + "Step= 728, Dmax= 2.5e-03 nm, Epot= -1.94658e+03 Fmax= 9.78274e+01, atom= 73\n", + "Step= 729, Dmax= 3.0e-03 nm, Epot= -1.94689e+03 Fmax= 9.23771e+01, atom= 73\n", + "Step= 730, Dmax= 3.6e-03 nm, Epot= -1.94703e+03 Fmax= 1.42455e+02, atom= 73\n", + "Step= 731, Dmax= 4.3e-03 nm, Epot= -1.94737e+03 Fmax= 1.32802e+02, atom= 73\n", + "Step= 733, Dmax= 2.6e-03 nm, Epot= -1.94792e+03 Fmax= 3.58905e+01, atom= 73\n", + "Step= 734, Dmax= 3.1e-03 nm, Epot= -1.94825e+03 Fmax= 1.57173e+02, atom= 73\n", + "Step= 735, Dmax= 3.7e-03 nm, Epot= -1.94886e+03 Fmax= 8.49004e+01, atom= 73\n", + "Step= 737, Dmax= 2.2e-03 nm, Epot= -1.94919e+03 Fmax= 5.61875e+01, atom= 73\n", + "Step= 738, Dmax= 2.7e-03 nm, Epot= -1.94941e+03 Fmax= 1.20476e+02, atom= 73\n", + "Step= 739, Dmax= 3.2e-03 nm, Epot= -1.94981e+03 Fmax= 8.45400e+01, atom= 73\n", + "Step= 740, Dmax= 3.8e-03 nm, Epot= -1.94982e+03 Fmax= 1.67385e+02, atom= 73\n", + "Step= 741, Dmax= 4.6e-03 nm, Epot= -1.95031e+03 Fmax= 1.28426e+02, atom= 73\n", + "Step= 743, Dmax= 2.8e-03 nm, Epot= -1.95082e+03 Fmax= 5.20341e+01, atom= 73\n", + "Step= 744, Dmax= 3.3e-03 nm, Epot= -1.95096e+03 Fmax= 1.57972e+02, atom= 73\n", + "Step= 745, Dmax= 4.0e-03 nm, Epot= -1.95152e+03 Fmax= 1.00780e+02, atom= 73\n", + "Step= 747, Dmax= 2.4e-03 nm, Epot= -1.95189e+03 Fmax= 5.08946e+01, atom= 73\n", + "Step= 748, Dmax= 2.9e-03 nm, Epot= -1.95208e+03 Fmax= 1.38563e+02, atom= 73\n", + "Step= 749, Dmax= 3.4e-03 nm, Epot= -1.95256e+03 Fmax= 8.17923e+01, atom= 73\n", + "Step= 751, Dmax= 2.1e-03 nm, Epot= -1.95289e+03 Fmax= 5.27576e+01, atom= 73\n", + "Step= 752, Dmax= 2.5e-03 nm, Epot= -1.95315e+03 Fmax= 1.03122e+02, atom= 73\n", + "Step= 753, Dmax= 3.0e-03 nm, Epot= -1.95348e+03 Fmax= 8.99841e+01, atom= 73\n", + "Step= 754, Dmax= 3.5e-03 nm, Epot= -1.95362e+03 Fmax= 1.36905e+02, atom= 73\n", + "Step= 755, Dmax= 4.3e-03 nm, Epot= -1.95390e+03 Fmax= 1.40274e+02, atom= 73\n", + "Step= 757, Dmax= 2.6e-03 nm, Epot= -1.95446e+03 Fmax= 3.14169e+01, atom= 50\n", + "Step= 758, Dmax= 3.1e-03 nm, Epot= -1.95502e+03 Fmax= 1.29954e+02, atom= 73\n", + "Step= 759, Dmax= 3.7e-03 nm, Epot= -1.95539e+03 Fmax= 1.07106e+02, atom= 73\n", + "Step= 761, Dmax= 2.2e-03 nm, Epot= -1.95579e+03 Fmax= 3.67246e+01, atom= 73\n", + "Step= 762, Dmax= 2.6e-03 nm, Epot= -1.95612e+03 Fmax= 1.29366e+02, atom= 73\n", + "Step= 763, Dmax= 3.2e-03 nm, Epot= -1.95658e+03 Fmax= 7.70396e+01, atom= 73\n", + "Step= 765, Dmax= 1.9e-03 nm, Epot= -1.95688e+03 Fmax= 4.35906e+01, atom= 73\n", + "Step= 766, Dmax= 2.3e-03 nm, Epot= -1.95715e+03 Fmax= 1.07219e+02, atom= 73\n", + "Step= 767, Dmax= 2.7e-03 nm, Epot= -1.95752e+03 Fmax= 6.77190e+01, atom= 73\n", + "Step= 768, Dmax= 3.3e-03 nm, Epot= -1.95759e+03 Fmax= 1.47101e+02, atom= 73\n", + "Step= 769, Dmax= 4.0e-03 nm, Epot= -1.95804e+03 Fmax= 1.05269e+02, atom= 73\n", + "Step= 771, Dmax= 2.4e-03 nm, Epot= -1.95844e+03 Fmax= 4.87556e+01, atom= 73\n", + "Step= 772, Dmax= 2.8e-03 nm, Epot= -1.95862e+03 Fmax= 1.30266e+02, atom= 73\n", + "Step= 773, Dmax= 3.4e-03 nm, Epot= -1.95905e+03 Fmax= 9.03279e+01, atom= 73\n", + "Step= 775, Dmax= 2.1e-03 nm, Epot= -1.95938e+03 Fmax= 3.89895e+01, atom= 73\n", + "Step= 776, Dmax= 2.5e-03 nm, Epot= -1.95962e+03 Fmax= 1.23243e+02, atom= 73\n", + "Step= 777, Dmax= 3.0e-03 nm, Epot= -1.96006e+03 Fmax= 6.43717e+01, atom= 73\n", + "Step= 779, Dmax= 1.8e-03 nm, Epot= -1.96034e+03 Fmax= 5.06886e+01, atom= 73\n", + "Step= 780, Dmax= 2.1e-03 nm, Epot= -1.96059e+03 Fmax= 8.24033e+01, atom= 73\n", + "Step= 781, Dmax= 2.6e-03 nm, Epot= -1.96086e+03 Fmax= 8.24685e+01, atom= 73\n", + "Step= 782, Dmax= 3.1e-03 nm, Epot= -1.96104e+03 Fmax= 1.10610e+02, atom= 73\n", + "Step= 783, Dmax= 3.7e-03 nm, Epot= -1.96124e+03 Fmax= 1.25870e+02, atom= 73\n", + "Step= 784, Dmax= 4.4e-03 nm, Epot= -1.96134e+03 Fmax= 1.53505e+02, atom= 73\n", + "Step= 785, Dmax= 5.3e-03 nm, Epot= -1.96137e+03 Fmax= 1.85916e+02, atom= 73\n", + "Step= 787, Dmax= 3.2e-03 nm, Epot= -1.96232e+03 Fmax= 2.88161e+01, atom= 50\n", + "Step= 788, Dmax= 3.8e-03 nm, Epot= -1.96301e+03 Fmax= 1.18516e+02, atom= 73\n", + "Step= 790, Dmax= 2.3e-03 nm, Epot= -1.96353e+03 Fmax= 3.09638e+01, atom= 45\n", + "Step= 791, Dmax= 2.7e-03 nm, Epot= -1.96377e+03 Fmax= 1.33223e+02, atom= 73\n", + "Step= 792, Dmax= 3.3e-03 nm, Epot= -1.96429e+03 Fmax= 7.14067e+01, atom= 73\n", + "Step= 794, Dmax= 2.0e-03 nm, Epot= -1.96458e+03 Fmax= 5.71279e+01, atom= 73\n", + "Step= 795, Dmax= 2.4e-03 nm, Epot= -1.96473e+03 Fmax= 9.03485e+01, atom= 73\n", + "Step= 796, Dmax= 2.8e-03 nm, Epot= -1.96497e+03 Fmax= 9.24984e+01, atom= 73\n", + "Step= 797, Dmax= 3.4e-03 nm, Epot= -1.96501e+03 Fmax= 1.21386e+02, atom= 73\n", + "Step= 798, Dmax= 4.1e-03 nm, Epot= -1.96507e+03 Fmax= 1.40550e+02, atom= 73\n", + "Step= 800, Dmax= 2.5e-03 nm, Epot= -1.96593e+03 Fmax= 2.79959e+01, atom= 50\n", + "Step= 801, Dmax= 2.9e-03 nm, Epot= -1.96636e+03 Fmax= 9.86573e+01, atom= 11\n", + "Step= 803, Dmax= 1.8e-03 nm, Epot= -1.96687e+03 Fmax= 2.85317e+01, atom= 50\n", + "Step= 804, Dmax= 2.1e-03 nm, Epot= -1.96729e+03 Fmax= 6.99878e+01, atom= 11\n", + "Step= 805, Dmax= 2.5e-03 nm, Epot= -1.96743e+03 Fmax= 8.90188e+01, atom= 23\n", + "Step= 806, Dmax= 3.1e-03 nm, Epot= -1.96753e+03 Fmax= 1.18734e+02, atom= 11\n", + "Step= 807, Dmax= 3.7e-03 nm, Epot= -1.96775e+03 Fmax= 1.14648e+02, atom= 11\n", + "Step= 809, Dmax= 2.2e-03 nm, Epot= -1.96829e+03 Fmax= 3.65236e+01, atom= 11\n", + "Step= 810, Dmax= 2.6e-03 nm, Epot= -1.96842e+03 Fmax= 1.19265e+02, atom= 23\n", + "Step= 811, Dmax= 3.2e-03 nm, Epot= -1.96878e+03 Fmax= 9.39507e+01, atom= 11\n", + "Step= 813, Dmax= 1.9e-03 nm, Epot= -1.96912e+03 Fmax= 3.04313e+01, atom= 23\n", + "Step= 814, Dmax= 2.3e-03 nm, Epot= -1.96931e+03 Fmax= 1.17416e+02, atom= 11\n", + "Step= 815, Dmax= 2.7e-03 nm, Epot= -1.96971e+03 Fmax= 5.97281e+01, atom= 23\n", + "Step= 817, Dmax= 1.6e-03 nm, Epot= -1.96993e+03 Fmax= 5.28330e+01, atom= 11\n", + "Step= 818, Dmax= 2.0e-03 nm, Epot= -1.97010e+03 Fmax= 7.03846e+01, atom= 23\n", + "Step= 819, Dmax= 2.4e-03 nm, Epot= -1.97026e+03 Fmax= 8.88194e+01, atom= 11\n", + "Step= 820, Dmax= 2.8e-03 nm, Epot= -1.97043e+03 Fmax= 9.20270e+01, atom= 23\n", + "Step= 821, Dmax= 3.4e-03 nm, Epot= -1.97044e+03 Fmax= 1.36377e+02, atom= 11\n", + "Step= 822, Dmax= 4.1e-03 nm, Epot= -1.97066e+03 Fmax= 1.25197e+02, atom= 23\n", + "Step= 824, Dmax= 2.5e-03 nm, Epot= -1.97116e+03 Fmax= 4.20069e+01, atom= 11\n", + "Step= 825, Dmax= 2.9e-03 nm, Epot= -1.97118e+03 Fmax= 1.36733e+02, atom= 23\n", + "Step= 826, Dmax= 3.5e-03 nm, Epot= -1.97156e+03 Fmax= 9.88405e+01, atom= 11\n", + "Step= 828, Dmax= 2.1e-03 nm, Epot= -1.97187e+03 Fmax= 3.90612e+01, atom= 23\n", + "Step= 829, Dmax= 2.5e-03 nm, Epot= -1.97192e+03 Fmax= 1.26153e+02, atom= 11\n", + "Step= 830, Dmax= 3.1e-03 nm, Epot= -1.97231e+03 Fmax= 7.11990e+01, atom= 23\n", + "Step= 832, Dmax= 1.8e-03 nm, Epot= -1.97252e+03 Fmax= 5.30064e+01, atom= 11\n", + "Step= 833, Dmax= 2.2e-03 nm, Epot= -1.97264e+03 Fmax= 8.47563e+01, atom= 23\n", + "Step= 834, Dmax= 2.6e-03 nm, Epot= -1.97280e+03 Fmax= 9.10007e+01, atom= 11\n", + "Step= 835, Dmax= 3.2e-03 nm, Epot= -1.97287e+03 Fmax= 1.11470e+02, atom= 23\n", + "Step= 836, Dmax= 3.8e-03 nm, Epot= -1.97290e+03 Fmax= 1.39098e+02, atom= 11\n", + "Step= 837, Dmax= 4.6e-03 nm, Epot= -1.97294e+03 Fmax= 1.54658e+02, atom= 23\n", + "Step= 839, Dmax= 2.7e-03 nm, Epot= -1.97361e+03 Fmax= 3.00050e+01, atom= 11\n", + "Step= 841, Dmax= 1.6e-03 nm, Epot= -1.97380e+03 Fmax= 6.97811e+01, atom= 23\n", + "Step= 842, Dmax= 2.0e-03 nm, Epot= -1.97398e+03 Fmax= 5.97237e+01, atom= 11\n", + "Step= 843, Dmax= 2.4e-03 nm, Epot= -1.97406e+03 Fmax= 9.08769e+01, atom= 23\n", + "Step= 844, Dmax= 2.8e-03 nm, Epot= -1.97420e+03 Fmax= 9.50209e+01, atom= 11\n", + "Step= 845, Dmax= 3.4e-03 nm, Epot= -1.97421e+03 Fmax= 1.24097e+02, atom= 23\n", + "Step= 846, Dmax= 4.1e-03 nm, Epot= -1.97425e+03 Fmax= 1.43640e+02, atom= 11\n", + "Step= 848, Dmax= 2.4e-03 nm, Epot= -1.97481e+03 Fmax= 2.14815e+01, atom= 50\n", + "Step= 849, Dmax= 2.9e-03 nm, Epot= -1.97512e+03 Fmax= 1.18182e+02, atom= 11\n", + "Step= 850, Dmax= 3.5e-03 nm, Epot= -1.97529e+03 Fmax= 1.09331e+02, atom= 23\n", + "Step= 852, Dmax= 2.1e-03 nm, Epot= -1.97566e+03 Fmax= 3.25021e+01, atom= 11\n", + "Step= 854, Dmax= 1.3e-03 nm, Epot= -1.97580e+03 Fmax= 4.87049e+01, atom= 23\n", + "Step= 855, Dmax= 1.5e-03 nm, Epot= -1.97593e+03 Fmax= 4.93154e+01, atom= 11\n", + "Step= 856, Dmax= 1.8e-03 nm, Epot= -1.97603e+03 Fmax= 6.87956e+01, atom= 23\n", + "Step= 857, Dmax= 2.2e-03 nm, Epot= -1.97615e+03 Fmax= 7.32493e+01, atom= 11\n", + "Step= 858, Dmax= 2.6e-03 nm, Epot= -1.97620e+03 Fmax= 9.72041e+01, atom= 23\n", + "Step= 859, Dmax= 3.2e-03 nm, Epot= -1.97627e+03 Fmax= 1.07860e+02, atom= 11\n", + "Step= 861, Dmax= 1.9e-03 nm, Epot= -1.97662e+03 Fmax= 1.91887e+01, atom= 50\n", + "Step= 862, Dmax= 2.3e-03 nm, Epot= -1.97687e+03 Fmax= 9.34073e+01, atom= 11\n", + "Step= 863, Dmax= 2.7e-03 nm, Epot= -1.97703e+03 Fmax= 8.54148e+01, atom= 23\n", + "Step= 865, Dmax= 1.6e-03 nm, Epot= -1.97727e+03 Fmax= 2.48764e+01, atom= 11\n", + "Step= 866, Dmax= 2.0e-03 nm, Epot= -1.97737e+03 Fmax= 9.27157e+01, atom= 23\n", + "Step= 867, Dmax= 2.4e-03 nm, Epot= -1.97758e+03 Fmax= 6.14610e+01, atom= 11\n", + "Step= 869, Dmax= 1.4e-03 nm, Epot= -1.97773e+03 Fmax= 3.21721e+01, atom= 23\n", + "Step= 870, Dmax= 1.7e-03 nm, Epot= -1.97781e+03 Fmax= 7.12656e+01, atom= 11\n", + "Step= 871, Dmax= 2.0e-03 nm, Epot= -1.97795e+03 Fmax= 6.19605e+01, atom= 23\n", + "Step= 872, Dmax= 2.4e-03 nm, Epot= -1.97796e+03 Fmax= 9.30125e+01, atom= 11\n", + "Step= 873, Dmax= 2.9e-03 nm, Epot= -1.97805e+03 Fmax= 9.77378e+01, atom= 23\n", + "Step= 875, Dmax= 1.8e-03 nm, Epot= -1.97834e+03 Fmax= 2.05468e+01, atom= 11\n", + "Step= 876, Dmax= 2.1e-03 nm, Epot= -1.97847e+03 Fmax= 1.01388e+02, atom= 23\n", + "Step= 877, Dmax= 2.5e-03 nm, Epot= -1.97869e+03 Fmax= 6.27675e+01, atom= 11\n", + "Step= 879, Dmax= 1.5e-03 nm, Epot= -1.97884e+03 Fmax= 3.76683e+01, atom= 23\n", + "Step= 880, Dmax= 1.8e-03 nm, Epot= -1.97889e+03 Fmax= 7.46273e+01, atom= 11\n", + "Step= 881, Dmax= 2.2e-03 nm, Epot= -1.97901e+03 Fmax= 6.83851e+01, atom= 23\n", + "Step= 883, Dmax= 1.3e-03 nm, Epot= -1.97918e+03 Fmax= 1.94359e+01, atom= 11\n", + "Step= 884, Dmax= 1.6e-03 nm, Epot= -1.97932e+03 Fmax= 7.35281e+01, atom= 23\n", + "Step= 885, Dmax= 1.9e-03 nm, Epot= -1.97948e+03 Fmax= 4.86883e+01, atom= 11\n", + "Step= 887, Dmax= 1.1e-03 nm, Epot= -1.97959e+03 Fmax= 2.74833e+01, atom= 23\n", + "Step= 888, Dmax= 1.4e-03 nm, Epot= -1.97969e+03 Fmax= 5.33395e+01, atom= 11\n", + "Step= 889, Dmax= 1.6e-03 nm, Epot= -1.97979e+03 Fmax= 5.36107e+01, atom= 23\n", + "Step= 890, Dmax= 2.0e-03 nm, Epot= -1.97985e+03 Fmax= 6.99175e+01, atom= 11\n", + "Step= 891, Dmax= 2.4e-03 nm, Epot= -1.97991e+03 Fmax= 8.32195e+01, atom= 23\n", + "Step= 892, Dmax= 2.8e-03 nm, Epot= -1.97994e+03 Fmax= 9.62321e+01, atom= 11\n", + "Step= 894, Dmax= 1.7e-03 nm, Epot= -1.98024e+03 Fmax= 1.70546e+01, atom= 23\n", + "Step= 895, Dmax= 2.0e-03 nm, Epot= -1.98042e+03 Fmax= 8.17866e+01, atom= 11\n", + "Step= 896, Dmax= 2.4e-03 nm, Epot= -1.98054e+03 Fmax= 7.87549e+01, atom= 23\n", + "Step= 898, Dmax= 1.5e-03 nm, Epot= -1.98074e+03 Fmax= 1.82801e+01, atom= 11\n", + "Step= 899, Dmax= 1.8e-03 nm, Epot= -1.98086e+03 Fmax= 8.60070e+01, atom= 23\n", + "Step= 900, Dmax= 2.1e-03 nm, Epot= -1.98105e+03 Fmax= 4.89054e+01, atom= 11\n", + "Step= 902, Dmax= 1.3e-03 nm, Epot= -1.98116e+03 Fmax= 3.55580e+01, atom= 23\n", + "Step= 903, Dmax= 1.5e-03 nm, Epot= -1.98123e+03 Fmax= 5.57065e+01, atom= 11\n", + "Step= 904, Dmax= 1.8e-03 nm, Epot= -1.98131e+03 Fmax= 6.39843e+01, atom= 23\n", + "Step= 905, Dmax= 2.2e-03 nm, Epot= -1.98136e+03 Fmax= 7.24722e+01, atom= 11\n", + "Step= 907, Dmax= 1.3e-03 nm, Epot= -1.98155e+03 Fmax= 1.69570e+01, atom= 23\n", + "Step= 908, Dmax= 1.6e-03 nm, Epot= -1.98174e+03 Fmax= 5.63275e+01, atom= 11\n", + "Step= 909, Dmax= 1.9e-03 nm, Epot= -1.98181e+03 Fmax= 6.83987e+01, atom= 23\n", + "Step= 910, Dmax= 2.3e-03 nm, Epot= -1.98187e+03 Fmax= 7.27648e+01, atom= 11\n", + "Step= 912, Dmax= 1.4e-03 nm, Epot= -1.98207e+03 Fmax= 1.95786e+01, atom= 23\n", + "Step= 913, Dmax= 1.6e-03 nm, Epot= -1.98221e+03 Fmax= 6.06944e+01, atom= 11\n", + "Step= 914, Dmax= 2.0e-03 nm, Epot= -1.98229e+03 Fmax= 6.88629e+01, atom= 23\n", + "Step= 915, Dmax= 2.4e-03 nm, Epot= -1.98233e+03 Fmax= 7.64097e+01, atom= 11\n", + "Step= 917, Dmax= 1.4e-03 nm, Epot= -1.98256e+03 Fmax= 1.92869e+01, atom= 23\n", + "Step= 918, Dmax= 1.7e-03 nm, Epot= -1.98270e+03 Fmax= 6.15076e+01, atom= 11\n", + "Step= 919, Dmax= 2.0e-03 nm, Epot= -1.98277e+03 Fmax= 7.30581e+01, atom= 23\n", + "Step= 920, Dmax= 2.4e-03 nm, Epot= -1.98283e+03 Fmax= 7.70883e+01, atom= 11\n", + "Step= 922, Dmax= 1.5e-03 nm, Epot= -1.98307e+03 Fmax= 2.17414e+01, atom= 23\n", + "Step= 923, Dmax= 1.8e-03 nm, Epot= -1.98318e+03 Fmax= 6.53928e+01, atom= 11\n", + "Step= 924, Dmax= 2.1e-03 nm, Epot= -1.98326e+03 Fmax= 7.44452e+01, atom= 23\n", + "Step= 925, Dmax= 2.5e-03 nm, Epot= -1.98330e+03 Fmax= 8.00918e+01, atom= 11\n", + "Step= 927, Dmax= 1.5e-03 nm, Epot= -1.98357e+03 Fmax= 2.23403e+01, atom= 23\n", + "Step= 928, Dmax= 1.8e-03 nm, Epot= -1.98366e+03 Fmax= 6.67667e+01, atom= 11\n", + "Step= 929, Dmax= 2.2e-03 nm, Epot= -1.98373e+03 Fmax= 7.85324e+01, atom= 23\n", + "Step= 930, Dmax= 2.6e-03 nm, Epot= -1.98378e+03 Fmax= 8.06128e+01, atom= 11\n", + "Step= 932, Dmax= 1.6e-03 nm, Epot= -1.98408e+03 Fmax= 2.40798e+01, atom= 23\n", + "Step= 933, Dmax= 1.9e-03 nm, Epot= -1.98412e+03 Fmax= 7.05713e+01, atom= 11\n", + "Step= 934, Dmax= 2.3e-03 nm, Epot= -1.98421e+03 Fmax= 7.84777e+01, atom= 23\n", + "Step= 935, Dmax= 2.7e-03 nm, Epot= -1.98421e+03 Fmax= 8.57801e+01, atom= 11\n", + "Step= 937, Dmax= 1.6e-03 nm, Epot= -1.98460e+03 Fmax= 2.50888e+01, atom= 23\n", + "Step= 938, Dmax= 2.0e-03 nm, Epot= -1.98463e+03 Fmax= 6.73701e+01, atom= 11\n", + "Step= 940, Dmax= 1.2e-03 nm, Epot= -1.98493e+03 Fmax= 1.87958e+01, atom= 34\n", + "Step= 941, Dmax= 1.4e-03 nm, Epot= -1.98514e+03 Fmax= 3.19280e+01, atom= 34\n", + "Step= 943, Dmax= 8.4e-04 nm, Epot= -1.98525e+03 Fmax= 2.54590e+01, atom= 23\n", + "Step= 944, Dmax= 1.0e-03 nm, Epot= -1.98536e+03 Fmax= 3.60196e+01, atom= 34\n", + "Step= 945, Dmax= 1.2e-03 nm, Epot= -1.98545e+03 Fmax= 3.79993e+01, atom= 23\n", + "Step= 946, Dmax= 1.5e-03 nm, Epot= -1.98550e+03 Fmax= 5.81890e+01, atom= 34\n", + "Step= 947, Dmax= 1.8e-03 nm, Epot= -1.98562e+03 Fmax= 5.25112e+01, atom= 34\n", + "Step= 949, Dmax= 1.1e-03 nm, Epot= -1.98582e+03 Fmax= 2.73786e+01, atom= 34\n", + "Step= 950, Dmax= 1.3e-03 nm, Epot= -1.98595e+03 Fmax= 3.64981e+01, atom= 34\n", + "Step= 951, Dmax= 1.5e-03 nm, Epot= -1.98601e+03 Fmax= 6.33636e+01, atom= 34\n", + "Step= 952, Dmax= 1.8e-03 nm, Epot= -1.98615e+03 Fmax= 5.25118e+01, atom= 34\n", + "Step= 954, Dmax= 1.1e-03 nm, Epot= -1.98631e+03 Fmax= 2.95759e+01, atom= 34\n", + "Step= 955, Dmax= 1.3e-03 nm, Epot= -1.98644e+03 Fmax= 3.90494e+01, atom= 34\n", + "Step= 956, Dmax= 1.6e-03 nm, Epot= -1.98652e+03 Fmax= 6.51853e+01, atom= 34\n", + "Step= 957, Dmax= 1.9e-03 nm, Epot= -1.98665e+03 Fmax= 5.48532e+01, atom= 34\n", + "Step= 959, Dmax= 1.1e-03 nm, Epot= -1.98681e+03 Fmax= 3.02958e+01, atom= 34\n", + "Step= 960, Dmax= 1.4e-03 nm, Epot= -1.98695e+03 Fmax= 4.04982e+01, atom= 34\n", + "Step= 961, Dmax= 1.6e-03 nm, Epot= -1.98704e+03 Fmax= 6.77057e+01, atom= 34\n", + "Step= 962, Dmax= 2.0e-03 nm, Epot= -1.98717e+03 Fmax= 5.70320e+01, atom= 34\n", + "Step= 963, Dmax= 2.3e-03 nm, Epot= -1.98718e+03 Fmax= 1.00063e+02, atom= 34\n", + "Step= 964, Dmax= 2.8e-03 nm, Epot= -1.98736e+03 Fmax= 8.14156e+01, atom= 34\n", + "Step= 966, Dmax= 1.7e-03 nm, Epot= -1.98758e+03 Fmax= 3.95078e+01, atom= 34\n", + "Step= 967, Dmax= 2.0e-03 nm, Epot= -1.98769e+03 Fmax= 7.13563e+01, atom= 34\n", + "Step= 968, Dmax= 2.4e-03 nm, Epot= -1.98777e+03 Fmax= 9.34324e+01, atom= 34\n", + "Step= 969, Dmax= 2.9e-03 nm, Epot= -1.98788e+03 Fmax= 9.26256e+01, atom= 34\n", + "Step= 971, Dmax= 1.7e-03 nm, Epot= -1.98814e+03 Fmax= 3.52017e+01, atom= 34\n", + "Step= 972, Dmax= 2.1e-03 nm, Epot= -1.98830e+03 Fmax= 6.84221e+01, atom= 34\n", + "Step= 973, Dmax= 2.5e-03 nm, Epot= -1.98835e+03 Fmax= 1.02324e+02, atom= 34\n", + "Step= 974, Dmax= 3.0e-03 nm, Epot= -1.98850e+03 Fmax= 9.14942e+01, atom= 34\n", + "Step= 976, Dmax= 1.8e-03 nm, Epot= -1.98875e+03 Fmax= 3.92685e+01, atom= 34\n", + "Step= 977, Dmax= 2.2e-03 nm, Epot= -1.98889e+03 Fmax= 7.54753e+01, atom= 34\n", + "Step= 978, Dmax= 2.6e-03 nm, Epot= -1.98896e+03 Fmax= 1.03195e+02, atom= 34\n", + "Step= 979, Dmax= 3.1e-03 nm, Epot= -1.98909e+03 Fmax= 9.77337e+01, atom= 34\n", + "Step= 981, Dmax= 1.9e-03 nm, Epot= -1.98936e+03 Fmax= 3.91313e+01, atom= 34\n", + "Step= 982, Dmax= 2.3e-03 nm, Epot= -1.98951e+03 Fmax= 7.66818e+01, atom= 34\n", + "Step= 983, Dmax= 2.7e-03 nm, Epot= -1.98958e+03 Fmax= 1.08347e+02, atom= 34\n", + "Step= 984, Dmax= 3.2e-03 nm, Epot= -1.98972e+03 Fmax= 9.96009e+01, atom= 34\n", + "Step= 986, Dmax= 1.9e-03 nm, Epot= -1.99000e+03 Fmax= 4.17852e+01, atom= 34\n", + "Step= 987, Dmax= 2.3e-03 nm, Epot= -1.99013e+03 Fmax= 8.13009e+01, atom= 34\n", + "Step= 988, Dmax= 2.8e-03 nm, Epot= -1.99020e+03 Fmax= 1.11223e+02, atom= 34\n", + "Step= 989, Dmax= 3.4e-03 nm, Epot= -1.99034e+03 Fmax= 1.04203e+02, atom= 34\n", + "Step= 991, Dmax= 2.0e-03 nm, Epot= -1.99063e+03 Fmax= 4.24564e+01, atom= 34\n", + "Step= 992, Dmax= 2.4e-03 nm, Epot= -1.99077e+03 Fmax= 8.35069e+01, atom= 34\n", + "Step= 993, Dmax= 2.9e-03 nm, Epot= -1.99083e+03 Fmax= 1.16341e+02, atom= 34\n", + "Step= 994, Dmax= 3.5e-03 nm, Epot= -1.99098e+03 Fmax= 1.07817e+02, atom= 34\n", + "Step= 996, Dmax= 2.1e-03 nm, Epot= -1.99128e+03 Fmax= 4.45800e+01, atom= 34\n", + "Step= 997, Dmax= 2.5e-03 nm, Epot= -1.99141e+03 Fmax= 8.71914e+01, atom= 34\n", + "Step= 998, Dmax= 3.0e-03 nm, Epot= -1.99147e+03 Fmax= 1.20368e+02, atom= 34\n", + "Step= 999, Dmax= 3.6e-03 nm, Epot= -1.99161e+03 Fmax= 1.11740e+02, atom= 34\n", + "Step= 1000, Dmax= 4.3e-03 nm, Epot= -1.99140e+03 Fmax= 1.84451e+02, atom= 34\n", + "Energy minimization reached the maximum number of steps before the forces\n", + "reached the requested precision Fmax < 10.\n", + "\n", + "writing lowest energy coordinates.\n", + "\n", + "Back Off! I just backed up em.pdb to ./#em.pdb.3#\n", + "\n", + "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", + "Potential Energy = -1.9916112e+03\n", + "Maximum force = 1.1173969e+02 on atom 34\n", + "Norm of force = 1.9757371e+01\n", + "\n", + "GROMACS reminds you: \"Have a Nice Day\" (R. McDonald)\n", + "\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.2#\n", + "Number of degrees of freedom in T-Coupling group System is 291.00\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.2#\n", + "\n", + "GROMACS reminds you: \"I have a hunch that the unknown sequences of DNA will decode into copyright notices and patent protections.\" (Donald Knuth)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] All files set up for a run time of 5000 ps (dt=0.0001, nsteps=5e+07)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1873764311\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.100 nm, buffer size 0.000 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.100 nm, buffer size 0.000 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 224 Mb of data\n" + ] + }, + { + "data": { + "text/plain": [ + "{'struct': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.gro',\n", + " 'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top',\n", + " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx',\n", + " 'qscript': ['./local.sh'],\n", + " 'mainselection': None,\n", + " 'deffnm': 'md',\n", + " 'includes': ['/home/awsm/MDPOW/mdpow/top',\n", + " '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top']}" + ] + }, + "execution_count": 30, + "metadata": {}, + "output_type": "execute_result" } ], "source": [ "from mdpow.equil import WaterSimulation\n", "\n", - "sim = WaterSimulation(molecule=\"BENZ\", ff_class=MARTINI)\n", + "sim = WaterSimulation(\n", + " molecule=\"BENZ\",\n", + " ff_class=MARTINI,\n", + " mdp={\n", + " \"energy_minimize\": str(EM_FILE.absolute()),\n", + " \"MD_relaxed\": str(EQ_FILE.absolute()),\n", + " \"MD_NPT\": str(RUN_FILE.absolute()),\n", + " \"MD_restrained\": str(RUN_FILE.absolute()),\n", + " },\n", + ")\n", "sim.topology(str(BENZENE_ITP))\n", - "print(sim.solvent)\n", - "# sim.solvate(struct=MARTINI_BENZENE)\n", - "# sim.energy_minimize()\n", - "# sim.MD_relaxed(runtime=5) # should be at least 1e3 ps for production not just 5 ps" + "sim.solvate(struct=MARTINI_BENZENE, maxwarn=1)\n", + "sim.energy_minimize(maxwarn=1)\n", + "sim.MD_relaxed(runtime=5e3) # should be at least 1e3 ps for production not just 5 ps" + ] + }, + { + "cell_type": "code", + "execution_count": 41, + "metadata": { + "vscode": { + "languageId": "shellscript" + } + }, + "outputs": [ + { + "ename": "CalledProcessError", + "evalue": "Command 'b'MD_PATH=./Equilibrium/water/MD_relaxed\\nchmod +x $MD_PATH/local.sh\\n$MD_PATH/local.sh >> mdrun.log\\n'' returned non-zero exit status 66.", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mCalledProcessError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[41], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m get_ipython()\u001b[39m.\u001b[39;49mrun_cell_magic(\u001b[39m'\u001b[39;49m\u001b[39mscript\u001b[39;49m\u001b[39m'\u001b[39;49m, \u001b[39m'\u001b[39;49m\u001b[39mbash\u001b[39;49m\u001b[39m'\u001b[39;49m, \u001b[39m'\u001b[39;49m\u001b[39mMD_PATH=./Equilibrium/water/MD_relaxed\u001b[39;49m\u001b[39m\\n\u001b[39;49;00m\u001b[39mchmod +x $MD_PATH/local.sh\u001b[39;49m\u001b[39m\\n\u001b[39;49;00m\u001b[39m$MD_PATH/local.sh >> mdrun.log\u001b[39;49m\u001b[39m\\n\u001b[39;49;00m\u001b[39m'\u001b[39;49m)\n", + "File \u001b[0;32m~/mambaforge/envs/mdpow/lib/python3.11/site-packages/IPython/core/interactiveshell.py:2478\u001b[0m, in \u001b[0;36mInteractiveShell.run_cell_magic\u001b[0;34m(self, magic_name, line, cell)\u001b[0m\n\u001b[1;32m 2476\u001b[0m \u001b[39mwith\u001b[39;00m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39mbuiltin_trap:\n\u001b[1;32m 2477\u001b[0m args \u001b[39m=\u001b[39m (magic_arg_s, cell)\n\u001b[0;32m-> 2478\u001b[0m result \u001b[39m=\u001b[39m fn(\u001b[39m*\u001b[39;49margs, \u001b[39m*\u001b[39;49m\u001b[39m*\u001b[39;49mkwargs)\n\u001b[1;32m 2480\u001b[0m \u001b[39m# The code below prevents the output from being displayed\u001b[39;00m\n\u001b[1;32m 2481\u001b[0m \u001b[39m# when using magics with decodator @output_can_be_silenced\u001b[39;00m\n\u001b[1;32m 2482\u001b[0m \u001b[39m# when the last Python token in the expression is a ';'.\u001b[39;00m\n\u001b[1;32m 2483\u001b[0m \u001b[39mif\u001b[39;00m \u001b[39mgetattr\u001b[39m(fn, magic\u001b[39m.\u001b[39mMAGIC_OUTPUT_CAN_BE_SILENCED, \u001b[39mFalse\u001b[39;00m):\n", + "File \u001b[0;32m~/mambaforge/envs/mdpow/lib/python3.11/site-packages/IPython/core/magics/script.py:314\u001b[0m, in \u001b[0;36mScriptMagics.shebang\u001b[0;34m(self, line, cell)\u001b[0m\n\u001b[1;32m 309\u001b[0m \u001b[39mif\u001b[39;00m args\u001b[39m.\u001b[39mraise_error \u001b[39mand\u001b[39;00m p\u001b[39m.\u001b[39mreturncode \u001b[39m!=\u001b[39m \u001b[39m0\u001b[39m:\n\u001b[1;32m 310\u001b[0m \u001b[39m# If we get here and p.returncode is still None, we must have\u001b[39;00m\n\u001b[1;32m 311\u001b[0m \u001b[39m# killed it but not yet seen its return code. We don't wait for it,\u001b[39;00m\n\u001b[1;32m 312\u001b[0m \u001b[39m# in case it's stuck in uninterruptible sleep. -9 = SIGKILL\u001b[39;00m\n\u001b[1;32m 313\u001b[0m rc \u001b[39m=\u001b[39m p\u001b[39m.\u001b[39mreturncode \u001b[39mor\u001b[39;00m \u001b[39m-\u001b[39m\u001b[39m9\u001b[39m\n\u001b[0;32m--> 314\u001b[0m \u001b[39mraise\u001b[39;00m CalledProcessError(rc, cell)\n", + "\u001b[0;31mCalledProcessError\u001b[0m: Command 'b'MD_PATH=./Equilibrium/water/MD_relaxed\\nchmod +x $MD_PATH/local.sh\\n$MD_PATH/local.sh >> mdrun.log\\n'' returned non-zero exit status 66." + ] + } + ], + "source": [ + "%%script bash\n", + "MD_PATH=./Equilibrium/water/MD_relaxed\n", + "chmod +x $MD_PATH/local.sh\n", + "$MD_PATH/local.sh >> mdrun.log" ] }, { diff --git a/doc/examples/martini/run.mdp b/doc/examples/martini/run.mdp index aed06872..3b1f95ed 100644 --- a/doc/examples/martini/run.mdp +++ b/doc/examples/martini/run.mdp @@ -1,3 +1,4 @@ +include = integrator = sd ; start time and timestep in ps = tinit = 0 diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index d922ef37..ae28bf5b 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -60,11 +60,12 @@ from dataclasses import dataclass from collections import defaultdict from pathlib import Path -from typing import Dict, List, Union +from typing import Dict, List, Union, Optional import logging logger = logging.getLogger("mdpow.forecefields") +Pathy = Union[str, os.PathLike] HERE = Path(__file__).parent TOP_DIR = HERE / "top" @@ -76,26 +77,25 @@ @dataclass -class GromacsSolventModel(object): +class GromacsSolventModel: """Data for a solvent model in Gromacs.""" - def __init__( + identifier: str + name: Optional[str] = None + itp: Optional[Pathy] = None + coordinates: Optional[Pathy] = None + description: Optional[str] = None + forcefield: str = "OPLS-AA" + + def __post_init__( self, - identifier, - name=None, - itp=None, - coordinates=None, - description=None, - forcefield="OPLS-AA", ): - self.identifier = identifier - self.name = name if name is not None else str(identifier).upper() - self.itp = itp if itp is not None else self.guess_filename("itp") - self.coordinates = ( - coordinates if coordinates is not None else self.guess_filename("gro") - ) - self.description = description - self.forcefield = forcefield + if self.name is None: + self.name = str(self.identifier).upper() + if self.itp is None: + self.itp = self.guess_filename("itp") + if self.coordinates is None: + self.coordinates = self.guess_filename("gro") def guess_filename(self, extension): """Guess the filename for the model and add *extension*""" @@ -239,6 +239,7 @@ class Forcefield: ions_itp: Path default_water_itp: Path default_water_model: str = "tip4p" + water_models: Optional[Dict[str, GromacsSolventModel]] = None def __post_init__(self): """Check that the provided paths exist and populate the :attr:`water_models`.""" @@ -246,9 +247,10 @@ def __post_init__(self): if not path_.exists(): raise ValueError(f"Could not find required forcefield files: {path_}") - self.water_models: Dict[str, GromacsSolventModel] = _create_water_models( - self.forcefield_dir / "watermodels.dat" - ) + if self.water_models is None: + self.water_models = _create_water_models( + self.forcefield_dir / "watermodels.dat" + ) @property def ff_paths(self) -> List[Path]: From c03b4e597cd1ac6cd6d641a38b92c05539331fc5 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 14:15:12 +0100 Subject: [PATCH 20/49] Test _get_forcefield() --- mdpow/forcefields.py | 14 +++++++------- mdpow/tests/test_forcefields.py | 20 ++++++++++++++++++++ 2 files changed, 27 insertions(+), 7 deletions(-) diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index d922ef37..75d7465c 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -358,12 +358,14 @@ def __repr__(self) -> str: } -def _get_forcefield(ff_name: str) -> Forcefield: +def _get_forcefield(ff: Union[str, Forcefield]) -> Forcefield: """Get the :class:`Forcefield` instance corresponding to a given name.""" + if isinstance(ff, Forcefield): + return ff try: - return ALL_FORCEFIELDS[ff_name] + return ALL_FORCEFIELDS[ff] except KeyError: - raise ValueError(f"Forcefield `{ff_name}` not found.") + raise ValueError(f"Forcefield `{ff}` not found.") def get_solvent_identifier( @@ -392,8 +394,7 @@ def get_solvent_identifier( :Returns: An identifier """ - if isinstance(forcefield, str): - forcefield = _get_forcefield(forcefield) + forcefield = _get_forcefield(forcefield) if solvent_type == "water": identifier = ( @@ -424,8 +425,7 @@ def get_solvent_model(identifier, forcefield: Union[Forcefield, str] = OPLS_AA): If identifier is "water" then the default water model for the :class:`Forcefield` is assumed. """ - if isinstance(forcefield, str): - forcefield = _get_forcefield(forcefield) + forcefield = _get_forcefield(forcefield) if identifier == "water": identifier = forcefield.default_water_model diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py index 6d361a94..e2f70746 100644 --- a/mdpow/tests/test_forcefields.py +++ b/mdpow/tests/test_forcefields.py @@ -9,6 +9,8 @@ WATERMODELS = ("tip4p", "tip3p", "tip5p", "spc", "spce", "m24", "tip4pd") SOLVENTMODELS = ("water", "cyclohexane", "octanol", "toluene") +forcefields = mdpow.forcefields + class TestIncludedForcefiels(object): @staticmethod @@ -29,6 +31,24 @@ def test_oplsaa_ff(): os.path.join("mdpow", "top", "oplsaa.ff") ) + @pytest.mark.parametrize( + "ff_str,ff_instance", + [ + ("OPLS-AA", forcefields.OPLS_AA), + ("CHARMM", forcefields.CHARMM), + ("AMBER", forcefields.AMBER), + ("Violet Parr", None), + ], + ) + def test_get_forcefield(self, ff_str, ff_instance): + """Check that we can correctly cast a `Forcefield`.""" + if ff_instance is not None: + assert forcefields._get_forcefield(ff_str) == ff_instance + assert forcefields._get_forcefield(ff_instance) == ff_instance + else: + with pytest.raises(ValueError): + forcefields._get_forcefield(ff_str) + class TestIncludedSolvents(object): solvents = { From a3edfb5fc12fb6d389682c7b77d8c18a801c38ab Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 14:17:43 +0100 Subject: [PATCH 21/49] Better error handling for ff_class --- mdpow/equil.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/mdpow/equil.py b/mdpow/equil.py index 3bdc4a92..761e9076 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -192,7 +192,8 @@ def __init__( dirname = kwargs.pop("dirname", self.dirname_default) if ff_class is not None: - assert isinstance(ff_class, forcefields.Forcefield) + if not isinstance(ff_class, forcefields.Forcefield): + raise TypeError(f"`ff_class` must be a `forcefields.Forcefield` instance.") forcefield: forcefields.Forcefield = ff_class else: forcefield_name = kwargs.pop("forcefield", "OPLS-AA") From d38f4ab67133a325e45630cef0ea60dd42f17c70 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 14:26:59 +0100 Subject: [PATCH 22/49] Use `.config` and add docstrings --- mdpow/forcefields.py | 37 ++++++++++++++++++++++++------------- 1 file changed, 24 insertions(+), 13 deletions(-) diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 75d7465c..d311ec3b 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -64,10 +64,9 @@ import logging -logger = logging.getLogger("mdpow.forecefields") +from . import config -HERE = Path(__file__).parent -TOP_DIR = HERE / "top" +logger = logging.getLogger("mdpow.forecefields") #: Default force field. At the moment, OPLS-AA, CHARMM/CGENFF, and AMBER/GAFF #: are directly supported. However, it is not recommended to change the @@ -231,7 +230,11 @@ def get_water_model(watermodel="tip4p"): @dataclass class Forcefield: - """Contains information about files corresponding to a forcefield.""" + """Contains information about files corresponding to a forcefield. + + .. versionadded: 0.9.0 + + """ name: str solvent_models: Dict[str, GromacsSolventModel] @@ -263,7 +266,7 @@ def __repr__(self) -> str: #: Other solvents (not water, see :data:`GROMACS_WATER_MODELS` for those). NEW_OCTANOL_DESC = "Zangi R (2018) Refinement of the OPLSAA force-field for liquid alcohols.; ACS Omega 3(12):18089-18099. doi: 10.1021/acsomega.8b03132" -OPLS_AA_FF_DIR = TOP_DIR / "oplsaa.ff" +OPLS_AA_FF_DIR = Path(config.topfiles["oplsaa.ff"]) OPLS_AA = Forcefield( "OPLS-AA", { @@ -297,7 +300,7 @@ def __repr__(self) -> str: OPLS_AA_FF_DIR / "tip4p.itp", ) -CHARMM_FF_DIR = TOP_DIR / "charmm36-mar2019.ff" +CHARMM_FF_DIR = Path(config.topfiles["charmm36-mar2019.ff"]) CHARMM = Forcefield( "CHARMM", { @@ -320,7 +323,7 @@ def __repr__(self) -> str: default_water_model="tip3p", ) -AMBER_FF_DIR = TOP_DIR / "amber99sb.ff" +AMBER_FF_DIR = Path(config.topfiles["amber99sb.ff"]) AMBER = Forcefield( "AMBER", { @@ -374,13 +377,14 @@ def get_solvent_identifier( """Get the identifier for a solvent model. The identifier is needed to access a water model (i.e., a - :class:`GromacsSolventModel`) through :func:`get_solvent_model`. Because we - have multiple water models but only limited other solvents, the organization - of these models is a bit convoluted and it is best to obtain the desired - water model in these two steps:: + :class:`GromacsSolventModel`) through + :func:`get_solvent_model`. Because we have multiple water models + but only limited other solvents, the organization of these models + is a bit convoluted and it is best to obtain the desired water + model in these two steps:: - identifier = get_solvent_identifier("water", model="tip3p") model = - get_solvent_model(identifier) + identifier = get_solvent_identifier("water", model="tip3p") + model = get_solvent_model(identifier) For ``solvent_type`` *water*: either provide ``None`` or "water" for the @@ -393,6 +397,10 @@ def get_solvent_identifier( :Raises ValueError: If there is no identifier found for the combination. :Returns: An identifier + + .. versionchanged:: 0.9.0 + Raises :exc:`ValueError` instead of returning ``None``. + """ forcefield = _get_forcefield(forcefield) @@ -424,6 +432,9 @@ def get_solvent_model(identifier, forcefield: Union[Forcefield, str] = OPLS_AA): If identifier is "water" then the default water model for the :class:`Forcefield` is assumed. + .. versionchanged:: 0.9.0 + Function can now also accept a :class:`Forcefield` for the ``forcefield`` argument. + """ forcefield = _get_forcefield(forcefield) From 6b3df4d0d92099b54ccca3add2ca084cb857fae3 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 14:42:08 +0100 Subject: [PATCH 23/49] Add Forcefield changes --- CHANGES | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/CHANGES b/CHANGES index d9cc73f0..ce289198 100644 --- a/CHANGES +++ b/CHANGES @@ -25,6 +25,17 @@ Changes EnsembleAnalysis.run() method, no longer needed (per comments, #199) * internal log_banner() now uses logger as argument (PR #247) * use `black` formatter for codebase (#271) +* implemented `forcefields.Forcefield` class (#267) + - facilitates users using non-default forcefields without changing package code + - `equil.Simulation` has new `ff_class` argument + - each `Forcefield` has unique `default_water_model`, replacing global `DEFAULT_WATER_MODEL` + - `get_solvent_model()` and `get_solvent_identifier()` take either `str` or `Forcefield` type for the `forcefield` argument + - both functions also use the `Forcefield`-specific `default_water_model` (fixes #112) +* `forcefields.DEFAULT_WATER_MODEL` removed (#267) +* changed `system.top` and `system_octwet.top` to act as templates and added `.template` suffix (#267) +* removed `forcefields.get_ff_paths()` (#267) +* changed `forcefields.get_solvent_identifier()`: will raise `ValueError` instead of returning `None` (#267) + Enhancements From 256b76bb6b02d5d362f3f7fabba187f727eb66f1 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 14:45:56 +0100 Subject: [PATCH 24/49] Formatting --- mdpow/equil.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/mdpow/equil.py b/mdpow/equil.py index 761e9076..0f0ca3ae 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -193,7 +193,9 @@ def __init__( if ff_class is not None: if not isinstance(ff_class, forcefields.Forcefield): - raise TypeError(f"`ff_class` must be a `forcefields.Forcefield` instance.") + raise TypeError( + f"`ff_class` must be a `forcefields.Forcefield` instance." + ) forcefield: forcefields.Forcefield = ff_class else: forcefield_name = kwargs.pop("forcefield", "OPLS-AA") From e92ffd888c20a8b05d4b1c779b311f3b5f93ee77 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 20:52:11 +0100 Subject: [PATCH 25/49] [WIP] Martini example --- doc/examples/martini/martini-benzene.ipynb | 9357 +++++++++++++++++--- doc/examples/martini/run.mdp | 21 +- 2 files changed, 8360 insertions(+), 1018 deletions(-) diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb index 132fbc64..f8478852 100644 --- a/doc/examples/martini/martini-benzene.ipynb +++ b/doc/examples/martini/martini-benzene.ipynb @@ -19,7 +19,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -27,7 +27,6 @@ "from typing import Optional\n", "\n", "import requests as req\n", - "from zipfile import ZipFile\n", "\n", "\n", "HERE = Path(\".\")\n", @@ -89,7 +88,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 2, "metadata": {}, "outputs": [ { @@ -98,7 +97,7 @@ "56" ] }, - "execution_count": 20, + "execution_count": 2, "metadata": {}, "output_type": "execute_result" } @@ -118,7 +117,7 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": 15, "metadata": {}, "outputs": [], "source": [ @@ -130,7 +129,7 @@ " \"octanol\": GromacsSolventModel(\n", " identifier=\"octanol\",\n", " itp=MARTINI_SOLVENTS.absolute(),\n", - " coordinates=MARTINI_OCTANOL.absolute(),\n", + " coordinates=str(MARTINI_OCTANOL.absolute()),\n", " forcefield=\"Martini\",\n", " ),\n", " },\n", @@ -151,7 +150,7 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": 4, "metadata": {}, "outputs": [ { @@ -173,7 +172,7 @@ }, { "cell_type": "code", - "execution_count": 30, + "execution_count": 5, "metadata": {}, "outputs": [ { @@ -188,12 +187,12 @@ "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation\n", "Command line:\n", - " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 1.0\n", + " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 3.0\n", "\n", "\n", - "Back Off! I just backed up boxed.gro to ./#boxed.gro.13#\n", + "Back Off! I just backed up boxed.gro to ./#boxed.gro.11#\n", "\n", - "GROMACS reminds you: \"That Was Really Cool\" (Butthead)\n", + "GROMACS reminds you: \"The loveliest theories are being overthrown by these damned experiments; it is no fun being a chemist any more.\" (Justus von Liebig, letter to J.J. Berzelius 1834)\n", "\n", " :-) GROMACS - gmx solvate, 2023.2 (-:\n", "\n", @@ -209,27 +208,27 @@ "Initialising inter-atomic distances...\n", "Generating solvent configuration\n", "Will generate new solvent configuration of 1x1x1 boxes\n", - "Solvent box contains 107 atoms in 107 residues\n", - "Removed 10 solvent atoms due to solvent-solvent overlap\n", - "Removed 1 solvent atoms due to solute-solvent overlap\n", + "Solvent box contains 1731 atoms in 1731 residues\n", + "Removed 98 solvent atoms due to solvent-solvent overlap\n", + "Removed 0 solvent atoms due to solute-solvent overlap\n", "Sorting configuration\n", "Found 1 molecule type:\n", - " W ( 1 atoms): 96 residues\n", - "Generated solvent containing 96 atoms in 96 residues\n", + " W ( 1 atoms): 1633 residues\n", + "Generated solvent containing 1633 atoms in 1633 residues\n", "Writing generated configuration to solvated.gro\n", "\n", - "Back Off! I just backed up solvated.gro to ./#solvated.gro.13#\n", + "Back Off! I just backed up solvated.gro to ./#solvated.gro.11#\n", "\n", - "Output configuration contains 99 atoms in 97 residues\n", - "Volume : 8.2737 (nm^3)\n", - "Density : 3549.33 (g/l)\n", - "Number of solvent molecules: 96 \n", + "Output configuration contains 1636 atoms in 1634 residues\n", + "Volume : 174.316 (nm^3)\n", + "Density : 2860.16 (g/l)\n", + "Number of solvent molecules: 1633 \n", "\n", "Processing topology\n", "\n", - "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#system.top.14#\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#system.top.12#\n", "\n", - "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "GROMACS reminds you: \"The loveliest theories are being overthrown by these damned experiments; it is no fun being a chemist any more.\" (Justus von Liebig, letter to J.J. Berzelius 1834)\n", "\n", "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/water.gro\n" ] @@ -248,11 +247,11 @@ " box vectors : 15.000 15.000 18.000 (nm)\n", " box angles : 90.00 90.00 90.00 (degrees)\n", " box volume :4050.00 (nm^3)\n", - " shift : -1.284 1.097 -1.512 (nm)\n", - "new center : 1.703 1.703 0.803 (nm)\n", - "new box vectors : 2.270 2.270 2.270 (nm)\n", + " shift : 1.716 4.097 -0.098 (nm)\n", + "new center : 4.703 4.703 2.217 (nm)\n", + "new box vectors : 6.270 6.270 6.270 (nm)\n", "new box angles : 60.00 60.00 90.00 (degrees)\n", - "new box volume : 8.27 (nm^3)\n", + "new box volume : 174.32 (nm^3)\n", "\n", "WARNING: Masses and atomic (Van der Waals) radii will be guessed\n", " based on residue and atom names, since they could not be\n", @@ -273,7 +272,7 @@ "J. Phys. Chem. 68 (1964) pp. 441-451\n", "-------- -------- --- Thank You --- -------- --------\n", "\n", - "Adding line for 96 solvent molecules with resname (W) to topology file (/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top)\n" + "Adding line for 1633 solvent molecules with resname (W) to topology file (/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top)\n" ] }, { @@ -297,9 +296,9 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "Back Off! I just backed up main.ndx to ./#main.ndx.26#\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.22#\n", "\n", - "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", "\n", " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", "\n", @@ -314,9 +313,9 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "Back Off! I just backed up main.ndx to ./#main.ndx.27#\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.23#\n", "\n", - "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", "\n", " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", "\n", @@ -329,29 +328,29 @@ "Will write pdb: Protein data bank file\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", - "Group 0 ( System) has 99 elements\n", - "Group 1 ( Other) has 99 elements\n", + "Group 0 ( System) has 1636 elements\n", + "Group 1 ( Other) has 1636 elements\n", "Group 2 ( BENZ) has 3 elements\n", - "Group 3 ( W) has 96 elements\n", + "Group 3 ( W) has 1633 elements\n", "Group 4 ( __main__) has 3 elements\n", - "Group 5 (__environment__) has 96 elements\n", - "Select a group: Group 0 ( System) has 99 elements\n", - "Group 1 ( Other) has 99 elements\n", + "Group 5 (__environment__) has 1633 elements\n", + "Select a group: Group 0 ( System) has 1636 elements\n", + "Group 1 ( Other) has 1636 elements\n", "Group 2 ( BENZ) has 3 elements\n", - "Group 3 ( W) has 96 elements\n", + "Group 3 ( W) has 1633 elements\n", "Group 4 ( __main__) has 3 elements\n", - "Group 5 (__environment__) has 96 elements\n", - "Select a group: Reading frames from gro file 'This is an auto generated system', 99 atoms.\n", + "Group 5 (__environment__) has 1633 elements\n", + "Select a group: Reading frames from gro file 'This is an auto generated system', 1636 atoms.\n", "Reading frame 0 time 0.000 \n", "Precision of ionized.gro is 0.001 (nm)\n", "\n", - "Back Off! I just backed up compact.pdb to ./#compact.pdb.13#\n", + "Back Off! I just backed up compact.pdb to ./#compact.pdb.11#\n", "Last frame 0 time 0.000 \n", " -> frame 0 time 0.000 \n", "Last written: frame 0 time 0.000\n", "\n", "\n", - "GROMACS reminds you: \"It Just Tastes Better\" (Burger King)\n", + "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", "\n", " :-) GROMACS - gmx grompp, 2023.2 (-:\n", "\n", @@ -359,15 +358,15 @@ "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -f /tmp/tmpbri3j0j8.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -nov\n", + " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -f /tmp/tmpev4lqv00.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -nov\n", "\n", "\n", - "NOTE 1 [file /tmp/tmpbri3j0j8.mdp]:\n", + "NOTE 1 [file /tmp/tmpev4lqv00.mdp]:\n", " For a correct single-point energy evaluation with nsteps = 0, use\n", " continuation = yes to avoid constraining the input coordinates.\n", "\n", "\n", - "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#pp_system.top.13#\n" + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#pp_system.top.11#\n" ] }, { @@ -385,50 +384,50 @@ "name": "stderr", "output_type": "stream", "text": [ - "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 638 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 639 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 640 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 641 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 642 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 643 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 644 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 645 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 646 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 647 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 648 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 649 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 650 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 651 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 652 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 653 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 654 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 655 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 656 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 657 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", "(more than 20 non-matching atom names)\n", "\n", "WARNING 1 [file system.top, line 28]:\n", - " 54 non-matching atom names\n", + " 999 non-matching atom names\n", " atom names from\n", " /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top\n", " will be used\n", @@ -442,10 +441,10 @@ " For energy conservation with LINCS, lincs_iter should be 2 or larger.\n", "\n", "\n", - "Number of degrees of freedom in T-Coupling group rest is 291.00\n", + "Number of degrees of freedom in T-Coupling group rest is 4902.00\n", "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", "\n", - "NOTE 3 [file /tmp/tmpbri3j0j8.mdp]:\n", + "NOTE 3 [file /tmp/tmpev4lqv00.mdp]:\n", " NVE simulation with an initial temperature of zero: will use a Verlet\n", " buffer of 10%. Check your energy drift!\n", "\n", @@ -454,7 +453,7 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"This simulation is not as the former.\" (Malvolio, Act II, scene V of Shaphespeare's Twelfth Night)\n", + "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top', mdp='em.mdp' ...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", @@ -475,14 +474,14 @@ "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", "\n", - "Back Off! I just backed up processed.top to ./#processed.top.7#\n" + "Back Off! I just backed up processed.top to ./#processed.top.11#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1526199919\n", + "Setting the LD random seed to 1853841179\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -490,49 +489,49 @@ "\n", "Excluding 1 bonded neighbours molecule type 'W'\n", "\n", - "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 638 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 639 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 640 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 641 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 642 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 643 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 644 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 645 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 646 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 647 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 648 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 649 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 650 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 651 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 652 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 653 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 654 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 655 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 656 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 657 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", "(more than 20 non-matching atom names)\n", "Analysing residue names:\n", - "There are: 97 Other residues\n", + "There are: 1634 Other residues\n", "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", "\n", "This run will generate roughly 0 Mb of data\n" @@ -542,50 +541,50 @@ "name": "stderr", "output_type": "stream", "text": [ - "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 638 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 639 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 640 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 641 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 642 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 643 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 644 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 645 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 646 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 647 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 648 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 649 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 650 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 651 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 652 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 653 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 654 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 655 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 656 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 657 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", "(more than 20 non-matching atom names)\n", "\n", "WARNING 1 [file system.top, line 28]:\n", - " 54 non-matching atom names\n", + " 999 non-matching atom names\n", " atom names from\n", " /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top\n", " will be used\n", @@ -594,14 +593,14 @@ " will be ignored\n", "\n", "\n", - "Number of degrees of freedom in T-Coupling group rest is 291.00\n", + "Number of degrees of freedom in T-Coupling group rest is 4902.00\n", "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up em.tpr to ./#em.tpr.3#\n", + "Back Off! I just backed up em.tpr to ./#em.tpr.11#\n", "\n", - "GROMACS reminds you: \"This simulation is not as the former.\" (Malvolio, Act II, scene V of Shaphespeare's Twelfth Night)\n", + "GROMACS reminds you: \"I'm Only Faking When I Get It Right\" (Soundgarden)\n", "\n", "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", "(Note that energy minimization runs better with mdrun_d.)\n", @@ -622,7 +621,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -219464132\n", + "Setting the LD random seed to -561519253\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -630,49 +629,49 @@ "\n", "Excluding 1 bonded neighbours molecule type 'W'\n", "\n", - "atom name 46 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 638 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 47 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 639 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 48 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 640 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 49 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 641 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 50 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 642 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 51 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 643 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 52 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 644 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 53 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 645 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 54 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 646 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 55 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 647 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 56 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 648 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 57 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 649 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 58 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 650 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 59 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 651 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 60 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 652 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 61 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 653 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 62 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 654 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 63 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 655 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 64 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 656 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", - "atom name 65 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", + "atom name 657 in /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top and /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro does not match (W - W 1)\n", "\n", "(more than 20 non-matching atom names)\n", "Analysing residue names:\n", - "There are: 97 Other residues\n", + "There are: 1634 Other residues\n", "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", "\n", "This run will generate roughly 0 Mb of data\n" @@ -683,13 +682,8 @@ "output_type": "stream", "text": [ "\n", - "Back Off! I just backed up em.log to ./#em.log.3#\n", + "Back Off! I just backed up em.log to ./#em.log.11#\n", "Reading file em.tpr, VERSION 2023.2 (single precision)\n", - "\n", - "NOTE: Parallelization is limited by the small number of atoms,\n", - " only starting 1 thread-MPI ranks.\n", - " You can use the -nt and/or -ntmpi option to optimize the number of threads.\n", - "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", " PP:0\n", @@ -699,818 +693,819 @@ "Using 4 OpenMP threads \n", "\n", "\n", - "Back Off! I just backed up em.trr to ./#em.trr.3#\n", + "Back Off! I just backed up em.trr to ./#em.trr.11#\n", "\n", - "Back Off! I just backed up em.edr to ./#em.edr.3#\n", + "Back Off! I just backed up em.edr to ./#em.edr.11#\n", "\n", "Steepest Descents:\n", " Tolerance (Fmax) = 1.00000e+01\n", " Number of steps = 1000\n", - "Step= 0, Dmax= 1.0e-02 nm, Epot= 1.23531e+06 Fmax= 1.48149e+07, atom= 4\n", - "Step= 1, Dmax= 1.0e-02 nm, Epot= 7.70813e+05 Fmax= 5.61453e+06, atom= 86\n", - "Step= 2, Dmax= 1.2e-02 nm, Epot= 4.81154e+05 Fmax= 2.27826e+06, atom= 86\n", - "Step= 3, Dmax= 1.4e-02 nm, Epot= 3.05902e+05 Fmax= 8.26141e+05, atom= 86\n", - "Step= 4, Dmax= 1.7e-02 nm, Epot= 1.88718e+05 Fmax= 3.05413e+05, atom= 91\n", - "Step= 5, Dmax= 2.1e-02 nm, Epot= 1.14388e+05 Fmax= 1.57159e+05, atom= 27\n", - "Step= 6, Dmax= 2.5e-02 nm, Epot= 7.08726e+04 Fmax= 9.21310e+04, atom= 38\n", - "Step= 7, Dmax= 3.0e-02 nm, Epot= 4.49159e+04 Fmax= 8.27843e+04, atom= 48\n", - "Step= 8, Dmax= 3.6e-02 nm, Epot= 3.34613e+04 Fmax= 6.48167e+04, atom= 94\n", - "Step= 9, Dmax= 4.3e-02 nm, Epot= 2.52637e+04 Fmax= 8.72701e+04, atom= 48\n", - "Step= 10, Dmax= 5.2e-02 nm, Epot= 2.04773e+04 Fmax= 2.73106e+04, atom= 91\n", - "Step= 11, Dmax= 6.2e-02 nm, Epot= 1.41021e+04 Fmax= 9.10967e+04, atom= 48\n", - "Step= 12, Dmax= 7.4e-02 nm, Epot= 1.10696e+04 Fmax= 1.60415e+04, atom= 48\n", - "Step= 13, Dmax= 8.9e-02 nm, Epot= 7.72396e+03 Fmax= 4.26140e+04, atom= 48\n", - "Step= 14, Dmax= 1.1e-01 nm, Epot= 5.96311e+03 Fmax= 8.74381e+03, atom= 86\n", - "Step= 16, Dmax= 6.4e-02 nm, Epot= 4.68375e+03 Fmax= 1.05593e+04, atom= 28\n", - "Step= 17, Dmax= 7.7e-02 nm, Epot= 4.47625e+03 Fmax= 2.86871e+04, atom= 62\n", - "Step= 18, Dmax= 9.2e-02 nm, Epot= 3.49467e+03 Fmax= 1.84483e+04, atom= 34\n", - "Step= 19, Dmax= 1.1e-01 nm, Epot= 3.05704e+03 Fmax= 1.57467e+04, atom= 50\n", - "Step= 21, Dmax= 6.7e-02 nm, Epot= 2.48774e+03 Fmax= 8.35716e+03, atom= 93\n", - "Step= 22, Dmax= 8.0e-02 nm, Epot= 1.98686e+03 Fmax= 5.53022e+03, atom= 93\n", - "Step= 23, Dmax= 9.6e-02 nm, Epot= 1.72792e+03 Fmax= 7.55378e+03, atom= 50\n", - "Step= 25, Dmax= 5.8e-02 nm, Epot= 1.19236e+03 Fmax= 4.54330e+03, atom= 53\n", - "Step= 26, Dmax= 6.9e-02 nm, Epot= 1.18750e+03 Fmax= 7.87388e+03, atom= 30\n", - "Step= 27, Dmax= 8.3e-02 nm, Epot= 1.17387e+03 Fmax= 1.21579e+04, atom= 30\n", - "Step= 29, Dmax= 5.0e-02 nm, Epot= 6.19271e+02 Fmax= 3.14347e+03, atom= 99\n", - "Step= 30, Dmax= 6.0e-02 nm, Epot= 5.13212e+02 Fmax= 5.61843e+03, atom= 99\n", - "Step= 31, Dmax= 7.2e-02 nm, Epot= 3.89048e+02 Fmax= 4.97197e+03, atom= 99\n", - "Step= 33, Dmax= 4.3e-02 nm, Epot= 1.51418e+02 Fmax= 1.37543e+03, atom= 63\n", - "Step= 34, Dmax= 5.2e-02 nm, Epot= 2.70003e+01 Fmax= 5.00114e+03, atom= 63\n", - "Step= 35, Dmax= 6.2e-02 nm, Epot= -7.81142e+01 Fmax= 3.32794e+03, atom= 99\n", - "Step= 37, Dmax= 3.7e-02 nm, Epot= -2.16465e+02 Fmax= 1.01594e+03, atom= 59\n", - "Step= 39, Dmax= 2.2e-02 nm, Epot= -2.91331e+02 Fmax= 1.56361e+03, atom= 73\n", - "Step= 40, Dmax= 2.7e-02 nm, Epot= -3.18646e+02 Fmax= 2.12704e+03, atom= 73\n", - "Step= 41, Dmax= 3.2e-02 nm, Epot= -3.34565e+02 Fmax= 3.10421e+03, atom= 73\n", - "Step= 42, Dmax= 3.8e-02 nm, Epot= -3.95506e+02 Fmax= 1.98314e+03, atom= 73\n", - "Step= 44, Dmax= 2.3e-02 nm, Epot= -4.58630e+02 Fmax= 8.56395e+02, atom= 38\n", - "Step= 46, Dmax= 1.4e-02 nm, Epot= -4.94776e+02 Fmax= 6.96671e+02, atom= 45\n", - "Step= 47, Dmax= 1.7e-02 nm, Epot= -5.09859e+02 Fmax= 1.51727e+03, atom= 73\n", - "Step= 48, Dmax= 2.0e-02 nm, Epot= -5.55774e+02 Fmax= 8.37062e+02, atom= 45\n", - "Step= 50, Dmax= 1.2e-02 nm, Epot= -5.86000e+02 Fmax= 5.55214e+02, atom= 73\n", - "Step= 51, Dmax= 1.4e-02 nm, Epot= -6.08029e+02 Fmax= 9.46368e+02, atom= 38\n", - "Step= 52, Dmax= 1.7e-02 nm, Epot= -6.29567e+02 Fmax= 1.10282e+03, atom= 73\n", - "Step= 53, Dmax= 2.1e-02 nm, Epot= -6.49759e+02 Fmax= 1.07976e+03, atom= 38\n", - "Step= 55, Dmax= 1.2e-02 nm, Epot= -6.94500e+02 Fmax= 3.55241e+02, atom= 73\n", - "Step= 56, Dmax= 1.5e-02 nm, Epot= -7.16639e+02 Fmax= 1.25705e+03, atom= 63\n", - "Step= 57, Dmax= 1.8e-02 nm, Epot= -7.57033e+02 Fmax= 7.75228e+02, atom= 63\n", - "Step= 59, Dmax= 1.1e-02 nm, Epot= -7.84539e+02 Fmax= 3.70427e+02, atom= 63\n", - "Step= 60, Dmax= 1.3e-02 nm, Epot= -8.10124e+02 Fmax= 9.55604e+02, atom= 63\n", - "Step= 61, Dmax= 1.5e-02 nm, Epot= -8.39097e+02 Fmax= 6.57462e+02, atom= 63\n", - "Step= 62, Dmax= 1.9e-02 nm, Epot= -8.49229e+02 Fmax= 1.20918e+03, atom= 63\n", - "Step= 63, Dmax= 2.2e-02 nm, Epot= -8.77608e+02 Fmax= 1.01717e+03, atom= 63\n", - "Step= 65, Dmax= 1.3e-02 nm, Epot= -9.10259e+02 Fmax= 3.59827e+02, atom= 63\n", - "Step= 66, Dmax= 1.6e-02 nm, Epot= -9.34776e+02 Fmax= 1.04464e+03, atom= 15\n", - "Step= 67, Dmax= 1.9e-02 nm, Epot= -9.59352e+02 Fmax= 7.90866e+02, atom= 63\n", - "Step= 68, Dmax= 2.3e-02 nm, Epot= -9.59384e+02 Fmax= 1.36825e+03, atom= 15\n", - "Step= 69, Dmax= 2.8e-02 nm, Epot= -9.80644e+02 Fmax= 1.12403e+03, atom= 15\n", - "Step= 71, Dmax= 1.7e-02 nm, Epot= -1.02460e+03 Fmax= 4.27435e+02, atom= 88\n", - "Step= 72, Dmax= 2.0e-02 nm, Epot= -1.03181e+03 Fmax= 1.05550e+03, atom= 88\n", - "Step= 73, Dmax= 2.4e-02 nm, Epot= -1.04573e+03 Fmax= 1.21505e+03, atom= 88\n", - "Step= 74, Dmax= 2.9e-02 nm, Epot= -1.05552e+03 Fmax= 1.18349e+03, atom= 88\n", - "Step= 76, Dmax= 1.7e-02 nm, Epot= -1.10137e+03 Fmax= 3.32521e+02, atom= 44\n", - "Step= 78, Dmax= 1.0e-02 nm, Epot= -1.11650e+03 Fmax= 5.03713e+02, atom= 14\n", - "Step= 79, Dmax= 1.2e-02 nm, Epot= -1.12894e+03 Fmax= 4.89832e+02, atom= 14\n", - "Step= 80, Dmax= 1.5e-02 nm, Epot= -1.13128e+03 Fmax= 8.31786e+02, atom= 14\n", - "Step= 81, Dmax= 1.8e-02 nm, Epot= -1.14755e+03 Fmax= 6.72474e+02, atom= 46\n", - "Step= 83, Dmax= 1.1e-02 nm, Epot= -1.17210e+03 Fmax= 2.97577e+02, atom= 46\n", - "Step= 84, Dmax= 1.3e-02 nm, Epot= -1.17536e+03 Fmax= 9.14939e+02, atom= 46\n", - "Step= 85, Dmax= 1.5e-02 nm, Epot= -1.19793e+03 Fmax= 5.24850e+02, atom= 46\n", - "Step= 87, Dmax= 9.2e-03 nm, Epot= -1.20948e+03 Fmax= 3.28243e+02, atom= 46\n", - "Step= 88, Dmax= 1.1e-02 nm, Epot= -1.21731e+03 Fmax= 6.92502e+02, atom= 46\n", - "Step= 89, Dmax= 1.3e-02 nm, Epot= -1.22834e+03 Fmax= 5.56511e+02, atom= 46\n", - "Step= 90, Dmax= 1.6e-02 nm, Epot= -1.23074e+03 Fmax= 9.32022e+02, atom= 46\n", - "Step= 91, Dmax= 1.9e-02 nm, Epot= -1.24063e+03 Fmax= 8.60424e+02, atom= 46\n", - "Step= 93, Dmax= 1.1e-02 nm, Epot= -1.25583e+03 Fmax= 2.07618e+02, atom= 30\n", - "Step= 94, Dmax= 1.4e-02 nm, Epot= -1.26051e+03 Fmax= 1.26640e+03, atom= 46\n", - "Step= 95, Dmax= 1.7e-02 nm, Epot= -1.28203e+03 Fmax= 3.99836e+02, atom= 46\n", - "Step= 97, Dmax= 9.9e-03 nm, Epot= -1.28888e+03 Fmax= 5.17173e+02, atom= 46\n", - "Step= 98, Dmax= 1.2e-02 nm, Epot= -1.29499e+03 Fmax= 5.82943e+02, atom= 46\n", - "Step= 99, Dmax= 1.4e-02 nm, Epot= -1.29985e+03 Fmax= 7.82873e+02, atom= 46\n", - "Step= 100, Dmax= 1.7e-02 nm, Epot= -1.30525e+03 Fmax= 8.13948e+02, atom= 46\n", - "Step= 101, Dmax= 2.1e-02 nm, Epot= -1.30580e+03 Fmax= 1.16789e+03, atom= 46\n", - "Step= 102, Dmax= 2.5e-02 nm, Epot= -1.31098e+03 Fmax= 1.12892e+03, atom= 46\n", - "Step= 104, Dmax= 1.5e-02 nm, Epot= -1.33203e+03 Fmax= 2.01087e+02, atom= 46\n", - "Step= 106, Dmax= 8.9e-03 nm, Epot= -1.34061e+03 Fmax= 6.26878e+02, atom= 46\n", - "Step= 107, Dmax= 1.1e-02 nm, Epot= -1.34988e+03 Fmax= 4.26997e+02, atom= 46\n", - "Step= 108, Dmax= 1.3e-02 nm, Epot= -1.35419e+03 Fmax= 7.14250e+02, atom= 46\n", - "Step= 109, Dmax= 1.5e-02 nm, Epot= -1.36088e+03 Fmax= 7.60130e+02, atom= 46\n", - "Step= 110, Dmax= 1.8e-02 nm, Epot= -1.36367e+03 Fmax= 9.08721e+02, atom= 46\n", - "Step= 111, Dmax= 2.2e-02 nm, Epot= -1.36485e+03 Fmax= 1.22558e+03, atom= 46\n", - "Step= 112, Dmax= 2.7e-02 nm, Epot= -1.36898e+03 Fmax= 1.17562e+03, atom= 46\n", - "Step= 114, Dmax= 1.6e-02 nm, Epot= -1.39228e+03 Fmax= 2.36480e+02, atom= 46\n", - "Step= 116, Dmax= 9.6e-03 nm, Epot= -1.39959e+03 Fmax= 5.78072e+02, atom= 46\n", - "Step= 117, Dmax= 1.1e-02 nm, Epot= -1.40737e+03 Fmax= 5.47191e+02, atom= 46\n", - "Step= 118, Dmax= 1.4e-02 nm, Epot= -1.41186e+03 Fmax= 6.38350e+02, atom= 46\n", - "Step= 119, Dmax= 1.7e-02 nm, Epot= -1.41413e+03 Fmax= 9.57934e+02, atom= 46\n", - "Step= 120, Dmax= 2.0e-02 nm, Epot= -1.42141e+03 Fmax= 7.80371e+02, atom= 46\n", - "Step= 122, Dmax= 1.2e-02 nm, Epot= -1.43407e+03 Fmax= 2.81777e+02, atom= 46\n", - "Step= 123, Dmax= 1.4e-02 nm, Epot= -1.43572e+03 Fmax= 8.72953e+02, atom= 46\n", - "Step= 124, Dmax= 1.7e-02 nm, Epot= -1.44639e+03 Fmax= 7.29953e+02, atom= 46\n", - "Step= 126, Dmax= 1.0e-02 nm, Epot= -1.45629e+03 Fmax= 1.85111e+02, atom= 30\n", - "Step= 127, Dmax= 1.2e-02 nm, Epot= -1.46028e+03 Fmax= 1.04938e+03, atom= 46\n", - "Step= 128, Dmax= 1.5e-02 nm, Epot= -1.47469e+03 Fmax= 2.83085e+02, atom= 46\n", - "Step= 130, Dmax= 8.9e-03 nm, Epot= -1.47935e+03 Fmax= 5.61673e+02, atom= 46\n", - "Step= 131, Dmax= 1.1e-02 nm, Epot= -1.48561e+03 Fmax= 3.03875e+02, atom= 46\n", - "Step= 133, Dmax= 6.4e-03 nm, Epot= -1.49090e+03 Fmax= 2.85057e+02, atom= 46\n", - "Step= 134, Dmax= 7.7e-03 nm, Epot= -1.49596e+03 Fmax= 2.88499e+02, atom= 46\n", - "Step= 135, Dmax= 9.2e-03 nm, Epot= -1.49959e+03 Fmax= 5.89020e+02, atom= 46\n", - "Step= 136, Dmax= 1.1e-02 nm, Epot= -1.50638e+03 Fmax= 2.94146e+02, atom= 46\n", - "Step= 138, Dmax= 6.6e-03 nm, Epot= -1.51145e+03 Fmax= 3.05515e+02, atom= 46\n", - "Step= 139, Dmax= 8.0e-03 nm, Epot= -1.51616e+03 Fmax= 2.78040e+02, atom= 46\n", - "Step= 140, Dmax= 9.6e-03 nm, Epot= -1.51886e+03 Fmax= 6.15229e+02, atom= 46\n", - "Step= 141, Dmax= 1.1e-02 nm, Epot= -1.52638e+03 Fmax= 2.84333e+02, atom= 30\n", - "Step= 143, Dmax= 6.9e-03 nm, Epot= -1.53121e+03 Fmax= 3.18607e+02, atom= 46\n", - "Step= 144, Dmax= 8.3e-03 nm, Epot= -1.53569e+03 Fmax= 2.78624e+02, atom= 30\n", - "Step= 145, Dmax= 9.9e-03 nm, Epot= -1.53753e+03 Fmax= 6.07045e+02, atom= 46\n", - "Step= 146, Dmax= 1.2e-02 nm, Epot= -1.54532e+03 Fmax= 2.98561e+02, atom= 30\n", - "Step= 148, Dmax= 7.1e-03 nm, Epot= -1.55019e+03 Fmax= 3.00360e+02, atom= 46\n", - "Step= 149, Dmax= 8.6e-03 nm, Epot= -1.55414e+03 Fmax= 3.00495e+02, atom= 30\n", - "Step= 150, Dmax= 1.0e-02 nm, Epot= -1.55495e+03 Fmax= 5.71855e+02, atom= 46\n", - "Step= 151, Dmax= 1.2e-02 nm, Epot= -1.56241e+03 Fmax= 3.35835e+02, atom= 30\n", - "Step= 153, Dmax= 7.4e-03 nm, Epot= -1.56823e+03 Fmax= 2.56194e+02, atom= 46\n", - "Step= 154, Dmax= 8.9e-03 nm, Epot= -1.57018e+03 Fmax= 3.84893e+02, atom= 95\n", - "Step= 155, Dmax= 1.1e-02 nm, Epot= -1.57306e+03 Fmax= 4.55866e+02, atom= 95\n", - "Step= 156, Dmax= 1.3e-02 nm, Epot= -1.57432e+03 Fmax= 5.59437e+02, atom= 95\n", - "Step= 157, Dmax= 1.5e-02 nm, Epot= -1.57665e+03 Fmax= 6.60315e+02, atom= 95\n", - "Step= 159, Dmax= 9.2e-03 nm, Epot= -1.59074e+03 Fmax= 1.27129e+02, atom= 95\n", - "Step= 160, Dmax= 1.1e-02 nm, Epot= -1.59725e+03 Fmax= 6.63711e+02, atom= 65\n", - "Step= 161, Dmax= 1.3e-02 nm, Epot= -1.60372e+03 Fmax= 4.06029e+02, atom= 95\n", - "Step= 163, Dmax= 7.9e-03 nm, Epot= -1.60863e+03 Fmax= 1.94396e+02, atom= 65\n", - "Step= 164, Dmax= 9.5e-03 nm, Epot= -1.61065e+03 Fmax= 5.21003e+02, atom= 95\n", - "Step= 165, Dmax= 1.1e-02 nm, Epot= -1.61651e+03 Fmax= 3.72184e+02, atom= 65\n", - "Step= 167, Dmax= 6.9e-03 nm, Epot= -1.62090e+03 Fmax= 1.83671e+02, atom= 95\n", - "Step= 168, Dmax= 8.2e-03 nm, Epot= -1.62404e+03 Fmax= 4.55366e+02, atom= 65\n", - "Step= 169, Dmax= 9.9e-03 nm, Epot= -1.62830e+03 Fmax= 3.16952e+02, atom= 95\n", - "Step= 170, Dmax= 1.2e-02 nm, Epot= -1.62842e+03 Fmax= 6.45156e+02, atom= 65\n", - "Step= 171, Dmax= 1.4e-02 nm, Epot= -1.63357e+03 Fmax= 4.58465e+02, atom= 95\n", - "Step= 173, Dmax= 8.5e-03 nm, Epot= -1.63939e+03 Fmax= 1.79413e+02, atom= 65\n", - "Step= 174, Dmax= 1.0e-02 nm, Epot= -1.63977e+03 Fmax= 5.76793e+02, atom= 65\n", - "Step= 175, Dmax= 1.2e-02 nm, Epot= -1.64675e+03 Fmax= 3.92461e+02, atom= 65\n", - "Step= 177, Dmax= 7.4e-03 nm, Epot= -1.65116e+03 Fmax= 1.79598e+02, atom= 95\n", - "Step= 178, Dmax= 8.9e-03 nm, Epot= -1.65245e+03 Fmax= 5.45644e+02, atom= 65\n", - "Step= 179, Dmax= 1.1e-02 nm, Epot= -1.65816e+03 Fmax= 2.85069e+02, atom= 65\n", - "Step= 181, Dmax= 6.4e-03 nm, Epot= -1.66154e+03 Fmax= 2.02405e+02, atom= 65\n", - "Step= 182, Dmax= 7.7e-03 nm, Epot= -1.66363e+03 Fmax= 3.70369e+02, atom= 65\n", - "Step= 183, Dmax= 9.2e-03 nm, Epot= -1.66692e+03 Fmax= 3.42580e+02, atom= 65\n", - "Step= 184, Dmax= 1.1e-02 nm, Epot= -1.66748e+03 Fmax= 4.92426e+02, atom= 65\n", - "Step= 185, Dmax= 1.3e-02 nm, Epot= -1.66979e+03 Fmax= 5.35548e+02, atom= 65\n", - "Step= 187, Dmax= 7.9e-03 nm, Epot= -1.67671e+03 Fmax= 1.02893e+02, atom= 95\n", - "Step= 188, Dmax= 9.5e-03 nm, Epot= -1.67961e+03 Fmax= 6.22062e+02, atom= 65\n", - "Step= 189, Dmax= 1.1e-02 nm, Epot= -1.68615e+03 Fmax= 2.93349e+02, atom= 65\n", - "Step= 191, Dmax= 6.9e-03 nm, Epot= -1.68891e+03 Fmax= 2.20704e+02, atom= 65\n", - "Step= 192, Dmax= 8.2e-03 nm, Epot= -1.68979e+03 Fmax= 4.06780e+02, atom= 65\n", - "Step= 193, Dmax= 9.9e-03 nm, Epot= -1.69276e+03 Fmax= 3.47940e+02, atom= 65\n", - "Step= 195, Dmax= 5.9e-03 nm, Epot= -1.69632e+03 Fmax= 1.15212e+02, atom= 65\n", - "Step= 196, Dmax= 7.1e-03 nm, Epot= -1.69782e+03 Fmax= 4.42169e+02, atom= 65\n", - "Step= 197, Dmax= 8.5e-03 nm, Epot= -1.70194e+03 Fmax= 2.30295e+02, atom= 65\n", - "Step= 199, Dmax= 5.1e-03 nm, Epot= -1.70411e+03 Fmax= 1.56805e+02, atom= 65\n", - "Step= 200, Dmax= 6.1e-03 nm, Epot= -1.70533e+03 Fmax= 3.20711e+02, atom= 65\n", - "Step= 201, Dmax= 7.4e-03 nm, Epot= -1.70776e+03 Fmax= 2.43531e+02, atom= 65\n", - "Step= 203, Dmax= 4.4e-03 nm, Epot= -1.71000e+03 Fmax= 1.06450e+02, atom= 59\n", - "Step= 204, Dmax= 5.3e-03 nm, Epot= -1.71168e+03 Fmax= 2.91243e+02, atom= 65\n", - "Step= 205, Dmax= 6.4e-03 nm, Epot= -1.71386e+03 Fmax= 2.09332e+02, atom= 65\n", - "Step= 206, Dmax= 7.6e-03 nm, Epot= -1.71392e+03 Fmax= 3.82881e+02, atom= 65\n", - "Step= 207, Dmax= 9.2e-03 nm, Epot= -1.71592e+03 Fmax= 3.34820e+02, atom= 65\n", - "Step= 209, Dmax= 5.5e-03 nm, Epot= -1.71896e+03 Fmax= 1.01078e+02, atom= 59\n", - "Step= 210, Dmax= 6.6e-03 nm, Epot= -1.71976e+03 Fmax= 3.60549e+02, atom= 65\n", - "Step= 211, Dmax= 7.9e-03 nm, Epot= -1.72212e+03 Fmax= 2.54754e+02, atom= 65\n", - "Step= 213, Dmax= 4.8e-03 nm, Epot= -1.72412e+03 Fmax= 1.16027e+02, atom= 65\n", - "Step= 214, Dmax= 5.7e-03 nm, Epot= -1.72419e+03 Fmax= 3.30170e+02, atom= 65\n", - "Step= 215, Dmax= 6.8e-03 nm, Epot= -1.72647e+03 Fmax= 2.09114e+02, atom= 65\n", - "Step= 217, Dmax= 4.1e-03 nm, Epot= -1.72793e+03 Fmax= 1.09336e+02, atom= 65\n", - "Step= 218, Dmax= 4.9e-03 nm, Epot= -1.72823e+03 Fmax= 2.76009e+02, atom= 65\n", - "Step= 219, Dmax= 5.9e-03 nm, Epot= -1.72989e+03 Fmax= 1.84592e+02, atom= 65\n", - "Step= 221, Dmax= 3.5e-03 nm, Epot= -1.73112e+03 Fmax= 9.15048e+01, atom= 65\n", - "Step= 222, Dmax= 4.3e-03 nm, Epot= -1.73148e+03 Fmax= 2.43456e+02, atom= 65\n", - "Step= 223, Dmax= 5.1e-03 nm, Epot= -1.73290e+03 Fmax= 1.56505e+02, atom= 65\n", - "Step= 225, Dmax= 3.1e-03 nm, Epot= -1.73389e+03 Fmax= 8.39731e+01, atom= 65\n", - "Step= 226, Dmax= 3.7e-03 nm, Epot= -1.73434e+03 Fmax= 1.99155e+02, atom= 65\n", - "Step= 227, Dmax= 4.4e-03 nm, Epot= -1.73537e+03 Fmax= 1.47313e+02, atom= 65\n", - "Step= 229, Dmax= 2.6e-03 nm, Epot= -1.73627e+03 Fmax= 5.81890e+01, atom= 59\n", - "Step= 230, Dmax= 3.2e-03 nm, Epot= -1.73677e+03 Fmax= 1.95169e+02, atom= 65\n", - "Step= 231, Dmax= 3.8e-03 nm, Epot= -1.73789e+03 Fmax= 1.01485e+02, atom= 65\n", - "Step= 233, Dmax= 2.3e-03 nm, Epot= -1.73851e+03 Fmax= 8.04922e+01, atom= 65\n", - "Step= 234, Dmax= 2.7e-03 nm, Epot= -1.73895e+03 Fmax= 1.27947e+02, atom= 65\n", - "Step= 235, Dmax= 3.3e-03 nm, Epot= -1.73946e+03 Fmax= 1.33032e+02, atom= 65\n", - "Step= 236, Dmax= 4.0e-03 nm, Epot= -1.73967e+03 Fmax= 1.71057e+02, atom= 65\n", - "Step= 237, Dmax= 4.7e-03 nm, Epot= -1.73986e+03 Fmax= 2.03708e+02, atom= 65\n", - "Step= 238, Dmax= 5.7e-03 nm, Epot= -1.73986e+03 Fmax= 2.36179e+02, atom= 65\n", - "Step= 240, Dmax= 3.4e-03 nm, Epot= -1.74177e+03 Fmax= 4.15057e+01, atom= 59\n", - "Step= 241, Dmax= 4.1e-03 nm, Epot= -1.74187e+03 Fmax= 2.32512e+02, atom= 80\n", - "Step= 242, Dmax= 4.9e-03 nm, Epot= -1.74305e+03 Fmax= 1.67802e+02, atom= 80\n", - "Step= 244, Dmax= 3.0e-03 nm, Epot= -1.74397e+03 Fmax= 6.03771e+01, atom= 94\n", - "Step= 246, Dmax= 1.8e-03 nm, Epot= -1.74432e+03 Fmax= 8.91181e+01, atom= 80\n", - "Step= 247, Dmax= 2.1e-03 nm, Epot= -1.74471e+03 Fmax= 7.21345e+01, atom= 80\n", - "Step= 248, Dmax= 2.6e-03 nm, Epot= -1.74489e+03 Fmax= 1.40228e+02, atom= 80\n", - "Step= 249, Dmax= 3.1e-03 nm, Epot= -1.74542e+03 Fmax= 9.65080e+01, atom= 80\n", - "Step= 251, Dmax= 1.8e-03 nm, Epot= -1.74586e+03 Fmax= 5.76928e+01, atom= 80\n", - "Step= 252, Dmax= 2.2e-03 nm, Epot= -1.74618e+03 Fmax= 1.04045e+02, atom= 80\n", - "Step= 253, Dmax= 2.6e-03 nm, Epot= -1.74650e+03 Fmax= 1.14614e+02, atom= 80\n", - "Step= 254, Dmax= 3.2e-03 nm, Epot= -1.74675e+03 Fmax= 1.30348e+02, atom= 80\n", - "Step= 255, Dmax= 3.8e-03 nm, Epot= -1.74683e+03 Fmax= 1.81353e+02, atom= 80\n", - "Step= 256, Dmax= 4.6e-03 nm, Epot= -1.74716e+03 Fmax= 1.76935e+02, atom= 80\n", - "Step= 258, Dmax= 2.7e-03 nm, Epot= -1.74798e+03 Fmax= 5.10490e+01, atom= 80\n", - "Step= 259, Dmax= 3.3e-03 nm, Epot= -1.74815e+03 Fmax= 1.88293e+02, atom= 80\n", - "Step= 260, Dmax= 3.9e-03 nm, Epot= -1.74875e+03 Fmax= 1.35292e+02, atom= 80\n", - "Step= 262, Dmax= 2.4e-03 nm, Epot= -1.74924e+03 Fmax= 5.20099e+01, atom= 94\n", - "Step= 263, Dmax= 2.8e-03 nm, Epot= -1.74940e+03 Fmax= 1.76078e+02, atom= 80\n", - "Step= 264, Dmax= 3.4e-03 nm, Epot= -1.75002e+03 Fmax= 9.18823e+01, atom= 80\n", - "Step= 266, Dmax= 2.0e-03 nm, Epot= -1.75035e+03 Fmax= 7.99091e+01, atom= 80\n", - "Step= 267, Dmax= 2.5e-03 nm, Epot= -1.75060e+03 Fmax= 1.08156e+02, atom= 80\n", - "Step= 268, Dmax= 2.9e-03 nm, Epot= -1.75084e+03 Fmax= 1.36140e+02, atom= 80\n", - "Step= 269, Dmax= 3.5e-03 nm, Epot= -1.75110e+03 Fmax= 1.41605e+02, atom= 80\n", - "Step= 271, Dmax= 2.1e-03 nm, Epot= -1.75162e+03 Fmax= 3.73844e+01, atom= 80\n", - "Step= 272, Dmax= 2.5e-03 nm, Epot= -1.75213e+03 Fmax= 1.40692e+02, atom= 80\n", - "Step= 273, Dmax= 3.1e-03 nm, Epot= -1.75253e+03 Fmax= 1.12604e+02, atom= 80\n", - "Step= 274, Dmax= 3.7e-03 nm, Epot= -1.75260e+03 Fmax= 1.76181e+02, atom= 80\n", - "Step= 275, Dmax= 4.4e-03 nm, Epot= -1.75286e+03 Fmax= 1.85809e+02, atom= 80\n", - "Step= 277, Dmax= 2.6e-03 nm, Epot= -1.75358e+03 Fmax= 3.03199e+01, atom= 94\n", - "Step= 278, Dmax= 3.2e-03 nm, Epot= -1.75428e+03 Fmax= 1.86278e+02, atom= 80\n", - "Step= 279, Dmax= 3.8e-03 nm, Epot= -1.75487e+03 Fmax= 1.19407e+02, atom= 80\n", - "Step= 281, Dmax= 2.3e-03 nm, Epot= -1.75528e+03 Fmax= 7.31812e+01, atom= 80\n", - "Step= 282, Dmax= 2.7e-03 nm, Epot= -1.75551e+03 Fmax= 1.38715e+02, atom= 80\n", - "Step= 283, Dmax= 3.3e-03 nm, Epot= -1.75584e+03 Fmax= 1.35888e+02, atom= 80\n", - "Step= 284, Dmax= 3.9e-03 nm, Epot= -1.75597e+03 Fmax= 1.79115e+02, atom= 80\n", - "Step= 285, Dmax= 4.7e-03 nm, Epot= -1.75611e+03 Fmax= 2.12816e+02, atom= 80\n", - "Step= 286, Dmax= 5.7e-03 nm, Epot= -1.75621e+03 Fmax= 2.46678e+02, atom= 80\n", - "Step= 288, Dmax= 3.4e-03 nm, Epot= -1.75735e+03 Fmax= 4.35506e+01, atom= 80\n", - "Step= 289, Dmax= 4.1e-03 nm, Epot= -1.75764e+03 Fmax= 2.55520e+02, atom= 80\n", - "Step= 290, Dmax= 4.9e-03 nm, Epot= -1.75852e+03 Fmax= 1.54277e+02, atom= 80\n", - "Step= 292, Dmax= 2.9e-03 nm, Epot= -1.75904e+03 Fmax= 8.29253e+01, atom= 94\n", - "Step= 293, Dmax= 3.5e-03 nm, Epot= -1.75905e+03 Fmax= 2.08779e+02, atom= 80\n", - "Step= 294, Dmax= 4.2e-03 nm, Epot= -1.75973e+03 Fmax= 1.33541e+02, atom= 94\n", - "Step= 296, Dmax= 2.5e-03 nm, Epot= -1.76021e+03 Fmax= 8.37206e+01, atom= 80\n", - "Step= 297, Dmax= 3.1e-03 nm, Epot= -1.76043e+03 Fmax= 1.57650e+02, atom= 94\n", - "Step= 298, Dmax= 3.7e-03 nm, Epot= -1.76083e+03 Fmax= 1.50947e+02, atom= 80\n", - "Step= 299, Dmax= 4.4e-03 nm, Epot= -1.76093e+03 Fmax= 2.06243e+02, atom= 80\n", - "Step= 300, Dmax= 5.3e-03 nm, Epot= -1.76112e+03 Fmax= 2.34984e+02, atom= 80\n", - "Step= 301, Dmax= 6.3e-03 nm, Epot= -1.76112e+03 Fmax= 2.86036e+02, atom= 80\n", - "Step= 303, Dmax= 3.8e-03 nm, Epot= -1.76260e+03 Fmax= 4.27467e+01, atom= 80\n", - "Step= 304, Dmax= 4.6e-03 nm, Epot= -1.76305e+03 Fmax= 2.94402e+02, atom= 94\n", - "Step= 305, Dmax= 5.5e-03 nm, Epot= -1.76417e+03 Fmax= 1.67546e+02, atom= 80\n", - "Step= 307, Dmax= 3.3e-03 nm, Epot= -1.76475e+03 Fmax= 1.00350e+02, atom= 94\n", - "Step= 309, Dmax= 2.0e-03 nm, Epot= -1.76517e+03 Fmax= 6.91986e+01, atom= 80\n", - "Step= 310, Dmax= 2.4e-03 nm, Epot= -1.76558e+03 Fmax= 1.20130e+02, atom= 94\n", - "Step= 311, Dmax= 2.8e-03 nm, Epot= -1.76598e+03 Fmax= 1.20165e+02, atom= 80\n", - "Step= 312, Dmax= 3.4e-03 nm, Epot= -1.76628e+03 Fmax= 1.59300e+02, atom= 94\n", - "Step= 313, Dmax= 4.1e-03 nm, Epot= -1.76657e+03 Fmax= 1.85532e+02, atom= 80\n", - "Step= 314, Dmax= 4.9e-03 nm, Epot= -1.76680e+03 Fmax= 2.20684e+02, atom= 94\n", - "Step= 315, Dmax= 5.9e-03 nm, Epot= -1.76681e+03 Fmax= 2.74426e+02, atom= 80\n", - "Step= 316, Dmax= 7.0e-03 nm, Epot= -1.76691e+03 Fmax= 3.14860e+02, atom= 94\n", - "Step= 318, Dmax= 4.2e-03 nm, Epot= -1.76869e+03 Fmax= 5.57988e+01, atom= 80\n", - "Step= 319, Dmax= 5.1e-03 nm, Epot= -1.76872e+03 Fmax= 3.44266e+02, atom= 94\n", - "Step= 320, Dmax= 6.1e-03 nm, Epot= -1.77022e+03 Fmax= 1.76829e+02, atom= 80\n", - "Step= 322, Dmax= 3.7e-03 nm, Epot= -1.77083e+03 Fmax= 1.26146e+02, atom= 94\n", - "Step= 324, Dmax= 2.2e-03 nm, Epot= -1.77135e+03 Fmax= 6.51935e+01, atom= 80\n", - "Step= 325, Dmax= 2.6e-03 nm, Epot= -1.77184e+03 Fmax= 1.47039e+02, atom= 94\n", - "Step= 326, Dmax= 3.2e-03 nm, Epot= -1.77235e+03 Fmax= 1.23268e+02, atom= 80\n", - "Step= 327, Dmax= 3.8e-03 nm, Epot= -1.77259e+03 Fmax= 1.93876e+02, atom= 94\n", - "Step= 328, Dmax= 4.5e-03 nm, Epot= -1.77304e+03 Fmax= 1.94069e+02, atom= 80\n", - "Step= 329, Dmax= 5.5e-03 nm, Epot= -1.77307e+03 Fmax= 2.67682e+02, atom= 94\n", - "Step= 330, Dmax= 6.5e-03 nm, Epot= -1.77331e+03 Fmax= 2.89155e+02, atom= 80\n", - "Step= 332, Dmax= 3.9e-03 nm, Epot= -1.77491e+03 Fmax= 3.91085e+01, atom= 94\n", - "Step= 333, Dmax= 4.7e-03 nm, Epot= -1.77533e+03 Fmax= 3.31564e+02, atom= 80\n", - "Step= 334, Dmax= 5.7e-03 nm, Epot= -1.77731e+03 Fmax= 1.63203e+02, atom= 94\n", - "Step= 336, Dmax= 3.4e-03 nm, Epot= -1.77789e+03 Fmax= 1.28061e+02, atom= 80\n", - "Step= 337, Dmax= 4.1e-03 nm, Epot= -1.77807e+03 Fmax= 2.20862e+02, atom= 94\n", - "Step= 338, Dmax= 4.9e-03 nm, Epot= -1.77865e+03 Fmax= 1.99452e+02, atom= 80\n", - "Step= 340, Dmax= 2.9e-03 nm, Epot= -1.77954e+03 Fmax= 4.95994e+01, atom= 94\n", - "Step= 341, Dmax= 3.5e-03 nm, Epot= -1.78015e+03 Fmax= 2.37474e+02, atom= 80\n", - "Step= 342, Dmax= 4.2e-03 nm, Epot= -1.78122e+03 Fmax= 1.26553e+02, atom= 94\n", - "Step= 344, Dmax= 2.5e-03 nm, Epot= -1.78176e+03 Fmax= 9.38963e+01, atom= 80\n", - "Step= 345, Dmax= 3.0e-03 nm, Epot= -1.78217e+03 Fmax= 1.64874e+02, atom= 94\n", - "Step= 346, Dmax= 3.6e-03 nm, Epot= -1.78271e+03 Fmax= 1.50207e+02, atom= 80\n", - "Step= 347, Dmax= 4.4e-03 nm, Epot= -1.78290e+03 Fmax= 2.26860e+02, atom= 94\n", - "Step= 348, Dmax= 5.3e-03 nm, Epot= -1.78337e+03 Fmax= 2.26253e+02, atom= 80\n", - "Step= 350, Dmax= 3.2e-03 nm, Epot= -1.78443e+03 Fmax= 4.25156e+01, atom= 94\n", - "Step= 351, Dmax= 3.8e-03 nm, Epot= -1.78520e+03 Fmax= 2.60945e+02, atom= 80\n", - "Step= 352, Dmax= 4.5e-03 nm, Epot= -1.78645e+03 Fmax= 1.35998e+02, atom= 94\n", - "Step= 354, Dmax= 2.7e-03 nm, Epot= -1.78699e+03 Fmax= 1.02894e+02, atom= 80\n", - "Step= 355, Dmax= 3.3e-03 nm, Epot= -1.78736e+03 Fmax= 1.77904e+02, atom= 94\n", - "Step= 356, Dmax= 3.9e-03 nm, Epot= -1.78789e+03 Fmax= 1.64462e+02, atom= 80\n", - "Step= 357, Dmax= 4.7e-03 nm, Epot= -1.78803e+03 Fmax= 2.43316e+02, atom= 94\n", - "Step= 358, Dmax= 5.6e-03 nm, Epot= -1.78845e+03 Fmax= 2.48512e+02, atom= 80\n", - "Step= 360, Dmax= 3.4e-03 nm, Epot= -1.78965e+03 Fmax= 4.07283e+01, atom= 94\n", - "Step= 361, Dmax= 4.1e-03 nm, Epot= -1.79033e+03 Fmax= 2.95734e+02, atom= 80\n", - "Step= 362, Dmax= 4.9e-03 nm, Epot= -1.79187e+03 Fmax= 1.33302e+02, atom= 94\n", - "Step= 364, Dmax= 2.9e-03 nm, Epot= -1.79236e+03 Fmax= 1.23954e+02, atom= 80\n", - "Step= 365, Dmax= 3.5e-03 nm, Epot= -1.79270e+03 Fmax= 1.80543e+02, atom= 94\n", - "Step= 366, Dmax= 4.2e-03 nm, Epot= -1.79313e+03 Fmax= 1.89348e+02, atom= 80\n", - "Step= 367, Dmax= 5.1e-03 nm, Epot= -1.79330e+03 Fmax= 2.50611e+02, atom= 94\n", - "Step= 368, Dmax= 6.1e-03 nm, Epot= -1.79351e+03 Fmax= 2.80963e+02, atom= 80\n", - "Step= 370, Dmax= 3.6e-03 nm, Epot= -1.79494e+03 Fmax= 3.15234e+01, atom= 68\n", - "Step= 371, Dmax= 4.4e-03 nm, Epot= -1.79602e+03 Fmax= 3.18779e+02, atom= 80\n", - "Step= 372, Dmax= 5.2e-03 nm, Epot= -1.79775e+03 Fmax= 1.52025e+02, atom= 94\n", - "Step= 374, Dmax= 3.1e-03 nm, Epot= -1.79825e+03 Fmax= 1.25696e+02, atom= 80\n", - "Step= 375, Dmax= 3.8e-03 nm, Epot= -1.79847e+03 Fmax= 2.03004e+02, atom= 94\n", - "Step= 376, Dmax= 4.5e-03 nm, Epot= -1.79891e+03 Fmax= 1.98942e+02, atom= 80\n", - "Step= 377, Dmax= 5.4e-03 nm, Epot= -1.79892e+03 Fmax= 2.76158e+02, atom= 94\n", - "Step= 378, Dmax= 6.5e-03 nm, Epot= -1.79912e+03 Fmax= 3.00731e+02, atom= 80\n", - "Step= 380, Dmax= 3.9e-03 nm, Epot= -1.80066e+03 Fmax= 3.47886e+01, atom= 94\n", - "Step= 381, Dmax= 4.7e-03 nm, Epot= -1.80102e+03 Fmax= 3.61736e+02, atom= 80\n", - "Step= 382, Dmax= 5.6e-03 nm, Epot= -1.80319e+03 Fmax= 1.45041e+02, atom= 94\n", - "Step= 384, Dmax= 3.4e-03 nm, Epot= -1.80357e+03 Fmax= 1.52590e+02, atom= 80\n", - "Step= 385, Dmax= 4.1e-03 nm, Epot= -1.80380e+03 Fmax= 2.03014e+02, atom= 94\n", - "Step= 386, Dmax= 4.9e-03 nm, Epot= -1.80405e+03 Fmax= 2.30176e+02, atom= 80\n", - "Step= 387, Dmax= 5.8e-03 nm, Epot= -1.80415e+03 Fmax= 2.82005e+02, atom= 94\n", - "Step= 389, Dmax= 3.5e-03 nm, Epot= -1.80545e+03 Fmax= 4.36180e+01, atom= 80\n", - "Step= 390, Dmax= 4.2e-03 nm, Epot= -1.80619e+03 Fmax= 2.83402e+02, atom= 94\n", - "Step= 391, Dmax= 5.1e-03 nm, Epot= -1.80713e+03 Fmax= 1.71959e+02, atom= 80\n", - "Step= 393, Dmax= 3.0e-03 nm, Epot= -1.80772e+03 Fmax= 9.10157e+01, atom= 94\n", - "Step= 394, Dmax= 3.6e-03 nm, Epot= -1.80781e+03 Fmax= 2.29411e+02, atom= 80\n", - "Step= 395, Dmax= 4.4e-03 nm, Epot= -1.80856e+03 Fmax= 1.50618e+02, atom= 94\n", - "Step= 397, Dmax= 2.6e-03 nm, Epot= -1.80908e+03 Fmax= 8.92157e+01, atom= 80\n", - "Step= 398, Dmax= 3.1e-03 nm, Epot= -1.80937e+03 Fmax= 1.78434e+02, atom= 94\n", - "Step= 399, Dmax= 3.8e-03 nm, Epot= -1.80983e+03 Fmax= 1.61706e+02, atom= 80\n", - "Step= 400, Dmax= 4.5e-03 nm, Epot= -1.80994e+03 Fmax= 2.31608e+02, atom= 80\n", - "Step= 401, Dmax= 5.4e-03 nm, Epot= -1.81019e+03 Fmax= 2.55573e+02, atom= 80\n", - "Step= 402, Dmax= 6.5e-03 nm, Epot= -1.81019e+03 Fmax= 3.17516e+02, atom= 80\n", - "Step= 404, Dmax= 3.9e-03 nm, Epot= -1.81172e+03 Fmax= 4.73731e+01, atom= 80\n", - "Step= 405, Dmax= 4.7e-03 nm, Epot= -1.81227e+03 Fmax= 3.20210e+02, atom= 80\n", - "Step= 406, Dmax= 5.6e-03 nm, Epot= -1.81336e+03 Fmax= 1.89319e+02, atom= 80\n", - "Step= 408, Dmax= 3.4e-03 nm, Epot= -1.81400e+03 Fmax= 1.03325e+02, atom= 94\n", - "Step= 410, Dmax= 2.0e-03 nm, Epot= -1.81442e+03 Fmax= 8.28590e+01, atom= 80\n", - "Step= 411, Dmax= 2.4e-03 nm, Epot= -1.81483e+03 Fmax= 1.24045e+02, atom= 94\n", - "Step= 412, Dmax= 2.9e-03 nm, Epot= -1.81521e+03 Fmax= 1.39555e+02, atom= 80\n", - "Step= 413, Dmax= 3.5e-03 nm, Epot= -1.81556e+03 Fmax= 1.63175e+02, atom= 94\n", - "Step= 414, Dmax= 4.2e-03 nm, Epot= -1.81578e+03 Fmax= 2.14659e+02, atom= 80\n", - "Step= 415, Dmax= 5.0e-03 nm, Epot= -1.81615e+03 Fmax= 2.24732e+02, atom= 80\n", - "Step= 417, Dmax= 3.0e-03 nm, Epot= -1.81704e+03 Fmax= 5.61231e+01, atom= 80\n", - "Step= 418, Dmax= 3.6e-03 nm, Epot= -1.81757e+03 Fmax= 2.36001e+02, atom= 80\n", - "Step= 419, Dmax= 4.4e-03 nm, Epot= -1.81831e+03 Fmax= 1.59013e+02, atom= 80\n", - "Step= 421, Dmax= 2.6e-03 nm, Epot= -1.81888e+03 Fmax= 6.84069e+01, atom= 94\n", - "Step= 422, Dmax= 3.1e-03 nm, Epot= -1.81925e+03 Fmax= 2.05728e+02, atom= 80\n", - "Step= 423, Dmax= 3.8e-03 nm, Epot= -1.81997e+03 Fmax= 1.21486e+02, atom= 94\n", - "Step= 425, Dmax= 2.3e-03 nm, Epot= -1.82044e+03 Fmax= 8.62634e+01, atom= 80\n", - "Step= 426, Dmax= 2.7e-03 nm, Epot= -1.82087e+03 Fmax= 1.42481e+02, atom= 94\n", - "Step= 427, Dmax= 3.3e-03 nm, Epot= -1.82129e+03 Fmax= 1.51899e+02, atom= 80\n", - "Step= 428, Dmax= 3.9e-03 nm, Epot= -1.82163e+03 Fmax= 1.84924e+02, atom= 80\n", - "Step= 429, Dmax= 4.7e-03 nm, Epot= -1.82186e+03 Fmax= 2.35360e+02, atom= 80\n", - "Step= 430, Dmax= 5.6e-03 nm, Epot= -1.82221e+03 Fmax= 2.54829e+02, atom= 80\n", - "Step= 432, Dmax= 3.4e-03 nm, Epot= -1.82329e+03 Fmax= 5.79886e+01, atom= 80\n", - "Step= 433, Dmax= 4.0e-03 nm, Epot= -1.82384e+03 Fmax= 2.67259e+02, atom= 80\n", - "Step= 434, Dmax= 4.9e-03 nm, Epot= -1.82472e+03 Fmax= 1.71413e+02, atom= 80\n", - "Step= 436, Dmax= 2.9e-03 nm, Epot= -1.82536e+03 Fmax= 7.98972e+01, atom= 94\n", - "Step= 437, Dmax= 3.5e-03 nm, Epot= -1.82567e+03 Fmax= 2.28409e+02, atom= 80\n", - "Step= 438, Dmax= 4.2e-03 nm, Epot= -1.82650e+03 Fmax= 1.32985e+02, atom= 80\n", - "Step= 440, Dmax= 2.5e-03 nm, Epot= -1.82702e+03 Fmax= 9.76965e+01, atom= 80\n", - "Step= 441, Dmax= 3.0e-03 nm, Epot= -1.82746e+03 Fmax= 1.57616e+02, atom= 80\n", - "Step= 442, Dmax= 3.6e-03 nm, Epot= -1.82792e+03 Fmax= 1.68451e+02, atom= 80\n", - "Step= 443, Dmax= 4.3e-03 nm, Epot= -1.82827e+03 Fmax= 2.07622e+02, atom= 80\n", - "Step= 444, Dmax= 5.2e-03 nm, Epot= -1.82852e+03 Fmax= 2.55624e+02, atom= 80\n", - "Step= 445, Dmax= 6.3e-03 nm, Epot= -1.82883e+03 Fmax= 2.90471e+02, atom= 80\n", - "Step= 447, Dmax= 3.8e-03 nm, Epot= -1.83014e+03 Fmax= 5.66583e+01, atom= 80\n", - "Step= 448, Dmax= 4.5e-03 nm, Epot= -1.83078e+03 Fmax= 3.03551e+02, atom= 80\n", - "Step= 449, Dmax= 5.4e-03 nm, Epot= -1.83186e+03 Fmax= 1.81349e+02, atom= 80\n", - "Step= 451, Dmax= 3.2e-03 nm, Epot= -1.83254e+03 Fmax= 9.53221e+01, atom= 80\n", - "Step= 452, Dmax= 3.9e-03 nm, Epot= -1.83273e+03 Fmax= 2.48749e+02, atom= 80\n", - "Step= 453, Dmax= 4.7e-03 nm, Epot= -1.83365e+03 Fmax= 1.52258e+02, atom= 80\n", - "Step= 455, Dmax= 2.8e-03 nm, Epot= -1.83424e+03 Fmax= 1.01018e+02, atom= 80\n", - "Step= 456, Dmax= 3.4e-03 nm, Epot= -1.83465e+03 Fmax= 1.83992e+02, atom= 80\n", - "Step= 457, Dmax= 4.0e-03 nm, Epot= -1.83517e+03 Fmax= 1.74041e+02, atom= 80\n", - "Step= 458, Dmax= 4.8e-03 nm, Epot= -1.83540e+03 Fmax= 2.45168e+02, atom= 80\n", - "Step= 459, Dmax= 5.8e-03 nm, Epot= -1.83576e+03 Fmax= 2.63910e+02, atom= 80\n", - "Step= 460, Dmax= 7.0e-03 nm, Epot= -1.83579e+03 Fmax= 3.44424e+02, atom= 80\n", - "Step= 461, Dmax= 8.4e-03 nm, Epot= -1.83580e+03 Fmax= 3.81364e+02, atom= 80\n", - "Step= 463, Dmax= 5.0e-03 nm, Epot= -1.83803e+03 Fmax= 4.23540e+01, atom= 68\n", - "Step= 464, Dmax= 6.0e-03 nm, Epot= -1.83848e+03 Fmax= 4.17138e+02, atom= 80\n", - "Step= 465, Dmax= 7.2e-03 nm, Epot= -1.84087e+03 Fmax= 2.19194e+02, atom= 80\n", - "Step= 467, Dmax= 4.3e-03 nm, Epot= -1.84154e+03 Fmax= 1.59405e+02, atom= 80\n", - "Step= 469, Dmax= 2.6e-03 nm, Epot= -1.84216e+03 Fmax= 6.27535e+01, atom= 80\n", - "Step= 470, Dmax= 3.1e-03 nm, Epot= -1.84272e+03 Fmax= 2.00178e+02, atom= 80\n", - "Step= 471, Dmax= 3.8e-03 nm, Epot= -1.84345e+03 Fmax= 1.19255e+02, atom= 80\n", - "Step= 472, Dmax= 4.5e-03 nm, Epot= -1.84349e+03 Fmax= 2.61373e+02, atom= 80\n", - "Step= 473, Dmax= 5.4e-03 nm, Epot= -1.84433e+03 Fmax= 1.98353e+02, atom= 80\n", - "Step= 475, Dmax= 3.2e-03 nm, Epot= -1.84507e+03 Fmax= 8.63373e+01, atom= 80\n", - "Step= 476, Dmax= 3.9e-03 nm, Epot= -1.84536e+03 Fmax= 2.42891e+02, atom= 80\n", - "Step= 477, Dmax= 4.7e-03 nm, Epot= -1.84614e+03 Fmax= 1.59814e+02, atom= 80\n", - "Step= 479, Dmax= 2.8e-03 nm, Epot= -1.84675e+03 Fmax= 7.66918e+01, atom= 80\n", - "Step= 480, Dmax= 3.4e-03 nm, Epot= -1.84716e+03 Fmax= 2.01635e+02, atom= 80\n", - "Step= 481, Dmax= 4.0e-03 nm, Epot= -1.84786e+03 Fmax= 1.40153e+02, atom= 80\n", - "Step= 483, Dmax= 2.4e-03 nm, Epot= -1.84839e+03 Fmax= 6.96273e+01, atom= 80\n", - "Step= 484, Dmax= 2.9e-03 nm, Epot= -1.84891e+03 Fmax= 1.73185e+02, atom= 80\n", - "Step= 485, Dmax= 3.5e-03 nm, Epot= -1.84948e+03 Fmax= 1.23526e+02, atom= 80\n", - "Step= 486, Dmax= 4.2e-03 nm, Epot= -1.84968e+03 Fmax= 2.34336e+02, atom= 80\n", - "Step= 487, Dmax= 5.0e-03 nm, Epot= -1.85030e+03 Fmax= 1.89255e+02, atom= 80\n", - "Step= 489, Dmax= 3.0e-03 nm, Epot= -1.85104e+03 Fmax= 6.32265e+01, atom= 80\n", - "Step= 490, Dmax= 3.6e-03 nm, Epot= -1.85153e+03 Fmax= 2.22300e+02, atom= 80\n", - "Step= 491, Dmax= 4.3e-03 nm, Epot= -1.85235e+03 Fmax= 1.43259e+02, atom= 80\n", - "Step= 493, Dmax= 2.6e-03 nm, Epot= -1.85288e+03 Fmax= 7.67165e+01, atom= 80\n", - "Step= 494, Dmax= 3.1e-03 nm, Epot= -1.85331e+03 Fmax= 1.87241e+02, atom= 80\n", - "Step= 495, Dmax= 3.7e-03 nm, Epot= -1.85392e+03 Fmax= 1.25716e+02, atom= 80\n", - "Step= 496, Dmax= 4.5e-03 nm, Epot= -1.85400e+03 Fmax= 2.58745e+02, atom= 80\n", - "Step= 497, Dmax= 5.4e-03 nm, Epot= -1.85473e+03 Fmax= 1.89945e+02, atom= 80\n", - "Step= 499, Dmax= 3.2e-03 nm, Epot= -1.85548e+03 Fmax= 7.92876e+01, atom= 80\n", - "Step= 500, Dmax= 3.9e-03 nm, Epot= -1.85578e+03 Fmax= 2.23888e+02, atom= 80\n", - "Step= 501, Dmax= 4.7e-03 nm, Epot= -1.85654e+03 Fmax= 1.65683e+02, atom= 80\n", - "Step= 503, Dmax= 2.8e-03 nm, Epot= -1.85715e+03 Fmax= 6.78244e+01, atom= 80\n", - "Step= 504, Dmax= 3.4e-03 nm, Epot= -1.85759e+03 Fmax= 2.14056e+02, atom= 80\n", - "Step= 505, Dmax= 4.0e-03 nm, Epot= -1.85832e+03 Fmax= 1.17915e+02, atom= 80\n", - "Step= 507, Dmax= 2.4e-03 nm, Epot= -1.85882e+03 Fmax= 8.50859e+01, atom= 80\n", - "Step= 508, Dmax= 2.9e-03 nm, Epot= -1.85928e+03 Fmax= 1.40423e+02, atom= 80\n", - "Step= 509, Dmax= 3.5e-03 nm, Epot= -1.85974e+03 Fmax= 1.51169e+02, atom= 80\n", - "Step= 510, Dmax= 4.2e-03 nm, Epot= -1.86009e+03 Fmax= 1.80443e+02, atom= 80\n", - "Step= 511, Dmax= 5.0e-03 nm, Epot= -1.86038e+03 Fmax= 2.38707e+02, atom= 80\n", - "Step= 512, Dmax= 6.0e-03 nm, Epot= -1.86073e+03 Fmax= 2.41644e+02, atom= 80\n", - "Step= 514, Dmax= 3.6e-03 nm, Epot= -1.86183e+03 Fmax= 5.26862e+01, atom= 80\n", - "Step= 515, Dmax= 4.3e-03 nm, Epot= -1.86255e+03 Fmax= 2.46202e+02, atom= 80\n", - "Step= 516, Dmax= 5.2e-03 nm, Epot= -1.86345e+03 Fmax= 1.81651e+02, atom= 80\n", - "Step= 518, Dmax= 3.1e-03 nm, Epot= -1.86412e+03 Fmax= 6.98732e+01, atom= 80\n", - "Step= 519, Dmax= 3.7e-03 nm, Epot= -1.86451e+03 Fmax= 2.43452e+02, atom= 80\n", - "Step= 520, Dmax= 4.5e-03 nm, Epot= -1.86541e+03 Fmax= 1.16776e+02, atom= 80\n", - "Step= 522, Dmax= 2.7e-03 nm, Epot= -1.86594e+03 Fmax= 1.06046e+02, atom= 80\n", - "Step= 523, Dmax= 3.2e-03 nm, Epot= -1.86640e+03 Fmax= 1.38050e+02, atom= 80\n", - "Step= 524, Dmax= 3.9e-03 nm, Epot= -1.86683e+03 Fmax= 1.82079e+02, atom= 80\n", - "Step= 525, Dmax= 4.7e-03 nm, Epot= -1.86730e+03 Fmax= 1.77157e+02, atom= 80\n", - "Step= 526, Dmax= 5.6e-03 nm, Epot= -1.86739e+03 Fmax= 2.82852e+02, atom= 80\n", - "Step= 527, Dmax= 6.7e-03 nm, Epot= -1.86803e+03 Fmax= 2.38367e+02, atom= 80\n", - "Step= 529, Dmax= 4.0e-03 nm, Epot= -1.86914e+03 Fmax= 8.18101e+01, atom= 80\n", - "Step= 530, Dmax= 4.8e-03 nm, Epot= -1.86942e+03 Fmax= 2.55930e+02, atom= 80\n", - "Step= 531, Dmax= 5.8e-03 nm, Epot= -1.87033e+03 Fmax= 2.08711e+02, atom= 80\n", - "Step= 533, Dmax= 3.5e-03 nm, Epot= -1.87116e+03 Fmax= 6.50171e+01, atom= 80\n", - "Step= 534, Dmax= 4.2e-03 nm, Epot= -1.87161e+03 Fmax= 2.74296e+02, atom= 80\n", - "Step= 535, Dmax= 5.0e-03 nm, Epot= -1.87273e+03 Fmax= 1.15138e+02, atom= 80\n", - "Step= 537, Dmax= 3.0e-03 nm, Epot= -1.87328e+03 Fmax= 1.28963e+02, atom= 80\n", - "Step= 538, Dmax= 3.6e-03 nm, Epot= -1.87379e+03 Fmax= 1.35137e+02, atom= 80\n", - "Step= 539, Dmax= 4.3e-03 nm, Epot= -1.87418e+03 Fmax= 2.14650e+02, atom= 80\n", - "Step= 540, Dmax= 5.2e-03 nm, Epot= -1.87482e+03 Fmax= 1.73804e+02, atom= 80\n", - "Step= 542, Dmax= 3.1e-03 nm, Epot= -1.87561e+03 Fmax= 7.50648e+01, atom= 80\n", - "Step= 543, Dmax= 3.7e-03 nm, Epot= -1.87630e+03 Fmax= 1.70706e+02, atom= 80\n", - "Step= 544, Dmax= 4.5e-03 nm, Epot= -1.87689e+03 Fmax= 1.85770e+02, atom= 80\n", - "Step= 545, Dmax= 5.4e-03 nm, Epot= -1.87730e+03 Fmax= 2.05719e+02, atom= 80\n", - "Step= 546, Dmax= 6.5e-03 nm, Epot= -1.87745e+03 Fmax= 3.04940e+02, atom= 80\n", - "Step= 547, Dmax= 7.7e-03 nm, Epot= -1.87809e+03 Fmax= 2.67408e+02, atom= 80\n", - "Step= 549, Dmax= 4.6e-03 nm, Epot= -1.87950e+03 Fmax= 8.78489e+01, atom= 80\n", - "Step= 550, Dmax= 5.6e-03 nm, Epot= -1.87977e+03 Fmax= 2.76585e+02, atom= 80\n", - "Step= 551, Dmax= 6.7e-03 nm, Epot= -1.88078e+03 Fmax= 2.39562e+02, atom= 80\n", - "Step= 553, Dmax= 4.0e-03 nm, Epot= -1.88184e+03 Fmax= 6.45684e+01, atom= 94\n", - "Step= 554, Dmax= 4.8e-03 nm, Epot= -1.88235e+03 Fmax= 3.06411e+02, atom= 80\n", - "Step= 555, Dmax= 5.8e-03 nm, Epot= -1.88373e+03 Fmax= 1.23523e+02, atom= 80\n", - "Step= 557, Dmax= 3.5e-03 nm, Epot= -1.88433e+03 Fmax= 1.46191e+02, atom= 80\n", - "Step= 558, Dmax= 4.2e-03 nm, Epot= -1.88489e+03 Fmax= 1.44182e+02, atom= 80\n", - "Step= 559, Dmax= 5.0e-03 nm, Epot= -1.88521e+03 Fmax= 2.41718e+02, atom= 80\n", - "Step= 560, Dmax= 6.0e-03 nm, Epot= -1.88597e+03 Fmax= 1.84754e+02, atom= 80\n", - "Step= 562, Dmax= 3.6e-03 nm, Epot= -1.88686e+03 Fmax= 8.89188e+01, atom= 80\n", - "Step= 563, Dmax= 4.3e-03 nm, Epot= -1.88745e+03 Fmax= 1.83771e+02, atom= 80\n", - "Step= 564, Dmax= 5.2e-03 nm, Epot= -1.88804e+03 Fmax= 2.08128e+02, atom= 80\n", - "Step= 565, Dmax= 6.2e-03 nm, Epot= -1.88847e+03 Fmax= 2.21580e+02, atom= 80\n", - "Step= 567, Dmax= 3.7e-03 nm, Epot= -1.88961e+03 Fmax= 6.09289e+01, atom= 80\n", - "Step= 568, Dmax= 4.5e-03 nm, Epot= -1.89069e+03 Fmax= 1.79435e+02, atom= 80\n", - "Step= 569, Dmax= 5.4e-03 nm, Epot= -1.89119e+03 Fmax= 2.23044e+02, atom= 80\n", - "Step= 570, Dmax= 6.4e-03 nm, Epot= -1.89168e+03 Fmax= 2.18898e+02, atom= 80\n", - "Step= 572, Dmax= 3.9e-03 nm, Epot= -1.89281e+03 Fmax= 6.88319e+01, atom= 80\n", - "Step= 573, Dmax= 4.6e-03 nm, Epot= -1.89364e+03 Fmax= 1.91877e+02, atom= 80\n", - "Step= 574, Dmax= 5.6e-03 nm, Epot= -1.89420e+03 Fmax= 2.17797e+02, atom= 80\n", - "Step= 575, Dmax= 6.7e-03 nm, Epot= -1.89457e+03 Fmax= 2.32782e+02, atom= 80\n", - "Step= 577, Dmax= 4.0e-03 nm, Epot= -1.89582e+03 Fmax= 6.18842e+01, atom= 80\n", - "Step= 578, Dmax= 4.8e-03 nm, Epot= -1.89678e+03 Fmax= 1.91105e+02, atom= 80\n", - "Step= 579, Dmax= 5.8e-03 nm, Epot= -1.89726e+03 Fmax= 2.27435e+02, atom= 80\n", - "Step= 580, Dmax= 6.9e-03 nm, Epot= -1.89763e+03 Fmax= 2.34851e+02, atom= 80\n", - "Step= 582, Dmax= 4.2e-03 nm, Epot= -1.89891e+03 Fmax= 6.49026e+01, atom= 80\n", - "Step= 583, Dmax= 5.0e-03 nm, Epot= -1.89964e+03 Fmax= 2.03357e+02, atom= 80\n", - "Step= 584, Dmax= 6.0e-03 nm, Epot= -1.90017e+03 Fmax= 2.22109e+02, atom= 80\n", - "Step= 585, Dmax= 7.2e-03 nm, Epot= -1.90037e+03 Fmax= 2.49315e+02, atom= 80\n", - "Step= 587, Dmax= 4.3e-03 nm, Epot= -1.90179e+03 Fmax= 5.72050e+01, atom= 80\n", - "Step= 588, Dmax= 5.2e-03 nm, Epot= -1.90260e+03 Fmax= 2.02239e+02, atom= 80\n", - "Step= 589, Dmax= 6.2e-03 nm, Epot= -1.90301e+03 Fmax= 2.31574e+02, atom= 80\n", - "Step= 590, Dmax= 7.4e-03 nm, Epot= -1.90318e+03 Fmax= 2.52859e+02, atom= 80\n", - "Step= 592, Dmax= 4.5e-03 nm, Epot= -1.90466e+03 Fmax= 5.79649e+01, atom= 80\n", - "Step= 593, Dmax= 5.4e-03 nm, Epot= -1.90516e+03 Fmax= 2.19207e+02, atom= 80\n", - "Step= 594, Dmax= 6.4e-03 nm, Epot= -1.90568e+03 Fmax= 2.21179e+02, atom= 80\n", - "Step= 596, Dmax= 3.9e-03 nm, Epot= -1.90678e+03 Fmax= 4.22893e+01, atom= 80\n", - "Step= 597, Dmax= 4.6e-03 nm, Epot= -1.90732e+03 Fmax= 2.38296e+02, atom= 80\n", - "Step= 598, Dmax= 5.6e-03 nm, Epot= -1.90831e+03 Fmax= 1.24856e+02, atom= 80\n", - "Step= 600, Dmax= 3.3e-03 nm, Epot= -1.90879e+03 Fmax= 1.01643e+02, atom= 80\n", - "Step= 601, Dmax= 4.0e-03 nm, Epot= -1.90902e+03 Fmax= 1.43153e+02, atom= 80\n", - "Step= 602, Dmax= 4.8e-03 nm, Epot= -1.90926e+03 Fmax= 1.78307e+02, atom= 80\n", - "Step= 603, Dmax= 5.8e-03 nm, Epot= -1.90949e+03 Fmax= 1.85744e+02, atom= 80\n", - "Step= 605, Dmax= 3.5e-03 nm, Epot= -1.91041e+03 Fmax= 4.80111e+01, atom= 80\n", - "Step= 606, Dmax= 4.1e-03 nm, Epot= -1.91078e+03 Fmax= 1.66292e+02, atom= 80\n", - "Step= 607, Dmax= 5.0e-03 nm, Epot= -1.91118e+03 Fmax= 1.61702e+02, atom= 80\n", - "Step= 609, Dmax= 3.0e-03 nm, Epot= -1.91189e+03 Fmax= 3.61518e+01, atom= 80\n", - "Step= 610, Dmax= 3.6e-03 nm, Epot= -1.91231e+03 Fmax= 1.69479e+02, atom= 80\n", - "Step= 611, Dmax= 4.3e-03 nm, Epot= -1.91291e+03 Fmax= 1.03022e+02, atom= 80\n", - "Step= 613, Dmax= 2.6e-03 nm, Epot= -1.91331e+03 Fmax= 6.70445e+01, atom= 80\n", - "Step= 614, Dmax= 3.1e-03 nm, Epot= -1.91350e+03 Fmax= 1.16016e+02, atom= 80\n", - "Step= 615, Dmax= 3.7e-03 nm, Epot= -1.91378e+03 Fmax= 1.24321e+02, atom= 80\n", - "Step= 616, Dmax= 4.5e-03 nm, Epot= -1.91388e+03 Fmax= 1.50904e+02, atom= 80\n", - "Step= 617, Dmax= 5.4e-03 nm, Epot= -1.91388e+03 Fmax= 1.91850e+02, atom= 80\n", - "Step= 618, Dmax= 6.4e-03 nm, Epot= -1.91394e+03 Fmax= 2.07361e+02, atom= 80\n", - "Step= 620, Dmax= 3.9e-03 nm, Epot= -1.91521e+03 Fmax= 4.03950e+01, atom= 80\n", - "Step= 622, Dmax= 2.3e-03 nm, Epot= -1.91551e+03 Fmax= 8.77072e+01, atom= 80\n", - "Step= 623, Dmax= 2.8e-03 nm, Epot= -1.91579e+03 Fmax= 8.94044e+01, atom= 80\n", - "Step= 624, Dmax= 3.3e-03 nm, Epot= -1.91592e+03 Fmax= 1.14441e+02, atom= 80\n", - "Step= 625, Dmax= 4.0e-03 nm, Epot= -1.91605e+03 Fmax= 1.37937e+02, atom= 80\n", - "Step= 626, Dmax= 4.8e-03 nm, Epot= -1.91610e+03 Fmax= 1.57828e+02, atom= 80\n", - "Step= 628, Dmax= 2.9e-03 nm, Epot= -1.91705e+03 Fmax= 2.85342e+01, atom= 80\n", - "Step= 629, Dmax= 3.5e-03 nm, Epot= -1.91734e+03 Fmax= 1.36322e+02, atom= 80\n", - "Step= 630, Dmax= 4.1e-03 nm, Epot= -1.91772e+03 Fmax= 1.21877e+02, atom= 80\n", - "Step= 632, Dmax= 2.5e-03 nm, Epot= -1.91843e+03 Fmax= 3.93435e+01, atom= 80\n", - "Step= 633, Dmax= 3.0e-03 nm, Epot= -1.91845e+03 Fmax= 1.19798e+02, atom= 80\n", - "Step= 634, Dmax= 3.6e-03 nm, Epot= -1.91885e+03 Fmax= 1.05048e+02, atom= 8\n", - "Step= 636, Dmax= 2.1e-03 nm, Epot= -1.91948e+03 Fmax= 3.03549e+01, atom= 80\n", - "Step= 638, Dmax= 1.3e-03 nm, Epot= -1.91976e+03 Fmax= 6.01867e+01, atom= 8\n", - "Step= 639, Dmax= 1.5e-03 nm, Epot= -1.92003e+03 Fmax= 3.24648e+01, atom= 4\n", - "Step= 640, Dmax= 1.9e-03 nm, Epot= -1.92027e+03 Fmax= 9.38702e+01, atom= 8\n", - "Step= 641, Dmax= 2.2e-03 nm, Epot= -1.92068e+03 Fmax= 4.07342e+01, atom= 8\n", - "Step= 643, Dmax= 1.3e-03 nm, Epot= -1.92094e+03 Fmax= 5.76210e+01, atom= 8\n", - "Step= 644, Dmax= 1.6e-03 nm, Epot= -1.92121e+03 Fmax= 3.55493e+01, atom= 4\n", - "Step= 645, Dmax= 1.9e-03 nm, Epot= -1.92146e+03 Fmax= 9.87100e+01, atom= 8\n", - "Step= 646, Dmax= 2.3e-03 nm, Epot= -1.92186e+03 Fmax= 4.09362e+01, atom= 8\n", - "Step= 648, Dmax= 1.4e-03 nm, Epot= -1.92213e+03 Fmax= 6.09304e+01, atom= 8\n", - "Step= 649, Dmax= 1.7e-03 nm, Epot= -1.92241e+03 Fmax= 3.63382e+01, atom= 4\n", - "Step= 650, Dmax= 2.0e-03 nm, Epot= -1.92267e+03 Fmax= 1.02325e+02, atom= 8\n", - "Step= 651, Dmax= 2.4e-03 nm, Epot= -1.92308e+03 Fmax= 4.25280e+01, atom= 8\n", - "Step= 653, Dmax= 1.4e-03 nm, Epot= -1.92336e+03 Fmax= 6.27646e+01, atom= 8\n", - "Step= 654, Dmax= 1.7e-03 nm, Epot= -1.92364e+03 Fmax= 3.76057e+01, atom= 4\n", - "Step= 655, Dmax= 2.1e-03 nm, Epot= -1.92388e+03 Fmax= 1.07348e+02, atom= 8\n", - "Step= 656, Dmax= 2.5e-03 nm, Epot= -1.92434e+03 Fmax= 4.34368e+01, atom= 8\n", - "Step= 658, Dmax= 1.5e-03 nm, Epot= -1.92463e+03 Fmax= 6.52203e+01, atom= 8\n", - "Step= 659, Dmax= 1.8e-03 nm, Epot= -1.92493e+03 Fmax= 3.92239e+01, atom= 67\n", - "Step= 660, Dmax= 2.1e-03 nm, Epot= -1.92513e+03 Fmax= 1.11688e+02, atom= 8\n", - "Step= 661, Dmax= 2.6e-03 nm, Epot= -1.92566e+03 Fmax= 4.56978e+01, atom= 67\n", - "Step= 663, Dmax= 1.5e-03 nm, Epot= -1.92596e+03 Fmax= 6.59605e+01, atom= 8\n", - "Step= 664, Dmax= 1.9e-03 nm, Epot= -1.92629e+03 Fmax= 4.36022e+01, atom= 67\n", - "Step= 665, Dmax= 2.2e-03 nm, Epot= -1.92643e+03 Fmax= 1.09696e+02, atom= 8\n", - "Step= 666, Dmax= 2.7e-03 nm, Epot= -1.92699e+03 Fmax= 5.57959e+01, atom= 73\n", - "Step= 668, Dmax= 1.6e-03 nm, Epot= -1.92732e+03 Fmax= 5.70265e+01, atom= 83\n", - "Step= 669, Dmax= 1.9e-03 nm, Epot= -1.92763e+03 Fmax= 5.92593e+01, atom= 73\n", - "Step= 670, Dmax= 2.3e-03 nm, Epot= -1.92783e+03 Fmax= 9.53056e+01, atom= 73\n", - "Step= 671, Dmax= 2.8e-03 nm, Epot= -1.92822e+03 Fmax= 8.32827e+01, atom= 73\n", - "Step= 673, Dmax= 1.7e-03 nm, Epot= -1.92870e+03 Fmax= 3.60473e+01, atom= 43\n", - "Step= 674, Dmax= 2.0e-03 nm, Epot= -1.92916e+03 Fmax= 6.66725e+01, atom= 73\n", - "Step= 675, Dmax= 2.4e-03 nm, Epot= -1.92942e+03 Fmax= 9.33698e+01, atom= 73\n", - "Step= 676, Dmax= 2.9e-03 nm, Epot= -1.92975e+03 Fmax= 9.16722e+01, atom= 73\n", - "Step= 677, Dmax= 3.4e-03 nm, Epot= -1.92982e+03 Fmax= 1.37834e+02, atom= 73\n", - "Step= 678, Dmax= 4.1e-03 nm, Epot= -1.93021e+03 Fmax= 1.30635e+02, atom= 73\n", - "Step= 680, Dmax= 2.5e-03 nm, Epot= -1.93099e+03 Fmax= 3.64143e+01, atom= 43\n", - "Step= 681, Dmax= 3.0e-03 nm, Epot= -1.93129e+03 Fmax= 1.41812e+02, atom= 73\n", - "Step= 682, Dmax= 3.6e-03 nm, Epot= -1.93195e+03 Fmax= 9.45319e+01, atom= 73\n", - "Step= 684, Dmax= 2.1e-03 nm, Epot= -1.93242e+03 Fmax= 4.35319e+01, atom= 45\n", - "Step= 685, Dmax= 2.6e-03 nm, Epot= -1.93263e+03 Fmax= 1.30327e+02, atom= 73\n", - "Step= 686, Dmax= 3.1e-03 nm, Epot= -1.93326e+03 Fmax= 7.01076e+01, atom= 73\n", - "Step= 688, Dmax= 1.8e-03 nm, Epot= -1.93363e+03 Fmax= 5.48650e+01, atom= 73\n", - "Step= 689, Dmax= 2.2e-03 nm, Epot= -1.93394e+03 Fmax= 8.58786e+01, atom= 73\n", - "Step= 690, Dmax= 2.7e-03 nm, Epot= -1.93427e+03 Fmax= 9.24230e+01, atom= 73\n", - "Step= 691, Dmax= 3.2e-03 nm, Epot= -1.93452e+03 Fmax= 1.13677e+02, atom= 73\n", - "Step= 692, Dmax= 3.8e-03 nm, Epot= -1.93471e+03 Fmax= 1.41645e+02, atom= 73\n", - "Step= 693, Dmax= 4.6e-03 nm, Epot= -1.93492e+03 Fmax= 1.57637e+02, atom= 73\n", - "Step= 695, Dmax= 2.8e-03 nm, Epot= -1.93581e+03 Fmax= 3.31622e+01, atom= 43\n", - "Step= 696, Dmax= 3.3e-03 nm, Epot= -1.93645e+03 Fmax= 1.34886e+02, atom= 73\n", - "Step= 697, Dmax= 4.0e-03 nm, Epot= -1.93683e+03 Fmax= 1.26959e+02, atom= 73\n", - "Step= 699, Dmax= 2.4e-03 nm, Epot= -1.93742e+03 Fmax= 2.93981e+01, atom= 43\n", - "Step= 700, Dmax= 2.9e-03 nm, Epot= -1.93784e+03 Fmax= 1.57698e+02, atom= 73\n", - "Step= 701, Dmax= 3.4e-03 nm, Epot= -1.93860e+03 Fmax= 6.58372e+01, atom= 73\n", - "Step= 703, Dmax= 2.1e-03 nm, Epot= -1.93892e+03 Fmax= 7.34898e+01, atom= 73\n", - "Step= 704, Dmax= 2.5e-03 nm, Epot= -1.93923e+03 Fmax= 8.41663e+01, atom= 73\n", - "Step= 705, Dmax= 3.0e-03 nm, Epot= -1.93947e+03 Fmax= 1.14354e+02, atom= 73\n", - "Step= 706, Dmax= 3.6e-03 nm, Epot= -1.93977e+03 Fmax= 1.15985e+02, atom= 73\n", - "Step= 707, Dmax= 4.3e-03 nm, Epot= -1.93981e+03 Fmax= 1.68266e+02, atom= 73\n", - "Step= 708, Dmax= 5.1e-03 nm, Epot= -1.94013e+03 Fmax= 1.65476e+02, atom= 73\n", - "Step= 710, Dmax= 3.1e-03 nm, Epot= -1.94098e+03 Fmax= 3.96665e+01, atom= 73\n", - "Step= 711, Dmax= 3.7e-03 nm, Epot= -1.94113e+03 Fmax= 1.89921e+02, atom= 73\n", - "Step= 712, Dmax= 4.4e-03 nm, Epot= -1.94197e+03 Fmax= 1.02348e+02, atom= 73\n", - "Step= 714, Dmax= 2.7e-03 nm, Epot= -1.94235e+03 Fmax= 6.79933e+01, atom= 73\n", - "Step= 715, Dmax= 3.2e-03 nm, Epot= -1.94245e+03 Fmax= 1.46149e+02, atom= 73\n", - "Step= 716, Dmax= 3.8e-03 nm, Epot= -1.94295e+03 Fmax= 1.02122e+02, atom= 73\n", - "Step= 718, Dmax= 2.3e-03 nm, Epot= -1.94337e+03 Fmax= 5.10269e+01, atom= 73\n", - "Step= 719, Dmax= 2.8e-03 nm, Epot= -1.94361e+03 Fmax= 1.23305e+02, atom= 73\n", - "Step= 720, Dmax= 3.3e-03 nm, Epot= -1.94403e+03 Fmax= 9.53611e+01, atom= 73\n", - "Step= 721, Dmax= 4.0e-03 nm, Epot= -1.94406e+03 Fmax= 1.60309e+02, atom= 73\n", - "Step= 722, Dmax= 4.8e-03 nm, Epot= -1.94442e+03 Fmax= 1.53375e+02, atom= 73\n", - "Step= 724, Dmax= 2.9e-03 nm, Epot= -1.94510e+03 Fmax= 3.10758e+01, atom= 40\n", - "Step= 725, Dmax= 3.4e-03 nm, Epot= -1.94529e+03 Fmax= 2.04147e+02, atom= 73\n", - "Step= 726, Dmax= 4.1e-03 nm, Epot= -1.94631e+03 Fmax= 6.55691e+01, atom= 73\n", - "Step= 728, Dmax= 2.5e-03 nm, Epot= -1.94658e+03 Fmax= 9.78274e+01, atom= 73\n", - "Step= 729, Dmax= 3.0e-03 nm, Epot= -1.94689e+03 Fmax= 9.23771e+01, atom= 73\n", - "Step= 730, Dmax= 3.6e-03 nm, Epot= -1.94703e+03 Fmax= 1.42455e+02, atom= 73\n", - "Step= 731, Dmax= 4.3e-03 nm, Epot= -1.94737e+03 Fmax= 1.32802e+02, atom= 73\n", - "Step= 733, Dmax= 2.6e-03 nm, Epot= -1.94792e+03 Fmax= 3.58905e+01, atom= 73\n", - "Step= 734, Dmax= 3.1e-03 nm, Epot= -1.94825e+03 Fmax= 1.57173e+02, atom= 73\n", - "Step= 735, Dmax= 3.7e-03 nm, Epot= -1.94886e+03 Fmax= 8.49004e+01, atom= 73\n", - "Step= 737, Dmax= 2.2e-03 nm, Epot= -1.94919e+03 Fmax= 5.61875e+01, atom= 73\n", - "Step= 738, Dmax= 2.7e-03 nm, Epot= -1.94941e+03 Fmax= 1.20476e+02, atom= 73\n", - "Step= 739, Dmax= 3.2e-03 nm, Epot= -1.94981e+03 Fmax= 8.45400e+01, atom= 73\n", - "Step= 740, Dmax= 3.8e-03 nm, Epot= -1.94982e+03 Fmax= 1.67385e+02, atom= 73\n", - "Step= 741, Dmax= 4.6e-03 nm, Epot= -1.95031e+03 Fmax= 1.28426e+02, atom= 73\n", - "Step= 743, Dmax= 2.8e-03 nm, Epot= -1.95082e+03 Fmax= 5.20341e+01, atom= 73\n", - "Step= 744, Dmax= 3.3e-03 nm, Epot= -1.95096e+03 Fmax= 1.57972e+02, atom= 73\n", - "Step= 745, Dmax= 4.0e-03 nm, Epot= -1.95152e+03 Fmax= 1.00780e+02, atom= 73\n", - "Step= 747, Dmax= 2.4e-03 nm, Epot= -1.95189e+03 Fmax= 5.08946e+01, atom= 73\n", - "Step= 748, Dmax= 2.9e-03 nm, Epot= -1.95208e+03 Fmax= 1.38563e+02, atom= 73\n", - "Step= 749, Dmax= 3.4e-03 nm, Epot= -1.95256e+03 Fmax= 8.17923e+01, atom= 73\n", - "Step= 751, Dmax= 2.1e-03 nm, Epot= -1.95289e+03 Fmax= 5.27576e+01, atom= 73\n", - "Step= 752, Dmax= 2.5e-03 nm, Epot= -1.95315e+03 Fmax= 1.03122e+02, atom= 73\n", - "Step= 753, Dmax= 3.0e-03 nm, Epot= -1.95348e+03 Fmax= 8.99841e+01, atom= 73\n", - "Step= 754, Dmax= 3.5e-03 nm, Epot= -1.95362e+03 Fmax= 1.36905e+02, atom= 73\n", - "Step= 755, Dmax= 4.3e-03 nm, Epot= -1.95390e+03 Fmax= 1.40274e+02, atom= 73\n", - "Step= 757, Dmax= 2.6e-03 nm, Epot= -1.95446e+03 Fmax= 3.14169e+01, atom= 50\n", - "Step= 758, Dmax= 3.1e-03 nm, Epot= -1.95502e+03 Fmax= 1.29954e+02, atom= 73\n", - "Step= 759, Dmax= 3.7e-03 nm, Epot= -1.95539e+03 Fmax= 1.07106e+02, atom= 73\n", - "Step= 761, Dmax= 2.2e-03 nm, Epot= -1.95579e+03 Fmax= 3.67246e+01, atom= 73\n", - "Step= 762, Dmax= 2.6e-03 nm, Epot= -1.95612e+03 Fmax= 1.29366e+02, atom= 73\n", - "Step= 763, Dmax= 3.2e-03 nm, Epot= -1.95658e+03 Fmax= 7.70396e+01, atom= 73\n", - "Step= 765, Dmax= 1.9e-03 nm, Epot= -1.95688e+03 Fmax= 4.35906e+01, atom= 73\n", - "Step= 766, Dmax= 2.3e-03 nm, Epot= -1.95715e+03 Fmax= 1.07219e+02, atom= 73\n", - "Step= 767, Dmax= 2.7e-03 nm, Epot= -1.95752e+03 Fmax= 6.77190e+01, atom= 73\n", - "Step= 768, Dmax= 3.3e-03 nm, Epot= -1.95759e+03 Fmax= 1.47101e+02, atom= 73\n", - "Step= 769, Dmax= 4.0e-03 nm, Epot= -1.95804e+03 Fmax= 1.05269e+02, atom= 73\n", - "Step= 771, Dmax= 2.4e-03 nm, Epot= -1.95844e+03 Fmax= 4.87556e+01, atom= 73\n", - "Step= 772, Dmax= 2.8e-03 nm, Epot= -1.95862e+03 Fmax= 1.30266e+02, atom= 73\n", - "Step= 773, Dmax= 3.4e-03 nm, Epot= -1.95905e+03 Fmax= 9.03279e+01, atom= 73\n", - "Step= 775, Dmax= 2.1e-03 nm, Epot= -1.95938e+03 Fmax= 3.89895e+01, atom= 73\n", - "Step= 776, Dmax= 2.5e-03 nm, Epot= -1.95962e+03 Fmax= 1.23243e+02, atom= 73\n", - "Step= 777, Dmax= 3.0e-03 nm, Epot= -1.96006e+03 Fmax= 6.43717e+01, atom= 73\n", - "Step= 779, Dmax= 1.8e-03 nm, Epot= -1.96034e+03 Fmax= 5.06886e+01, atom= 73\n", - "Step= 780, Dmax= 2.1e-03 nm, Epot= -1.96059e+03 Fmax= 8.24033e+01, atom= 73\n", - "Step= 781, Dmax= 2.6e-03 nm, Epot= -1.96086e+03 Fmax= 8.24685e+01, atom= 73\n", - "Step= 782, Dmax= 3.1e-03 nm, Epot= -1.96104e+03 Fmax= 1.10610e+02, atom= 73\n", - "Step= 783, Dmax= 3.7e-03 nm, Epot= -1.96124e+03 Fmax= 1.25870e+02, atom= 73\n", - "Step= 784, Dmax= 4.4e-03 nm, Epot= -1.96134e+03 Fmax= 1.53505e+02, atom= 73\n", - "Step= 785, Dmax= 5.3e-03 nm, Epot= -1.96137e+03 Fmax= 1.85916e+02, atom= 73\n", - "Step= 787, Dmax= 3.2e-03 nm, Epot= -1.96232e+03 Fmax= 2.88161e+01, atom= 50\n", - "Step= 788, Dmax= 3.8e-03 nm, Epot= -1.96301e+03 Fmax= 1.18516e+02, atom= 73\n", - "Step= 790, Dmax= 2.3e-03 nm, Epot= -1.96353e+03 Fmax= 3.09638e+01, atom= 45\n", - "Step= 791, Dmax= 2.7e-03 nm, Epot= -1.96377e+03 Fmax= 1.33223e+02, atom= 73\n", - "Step= 792, Dmax= 3.3e-03 nm, Epot= -1.96429e+03 Fmax= 7.14067e+01, atom= 73\n", - "Step= 794, Dmax= 2.0e-03 nm, Epot= -1.96458e+03 Fmax= 5.71279e+01, atom= 73\n", - "Step= 795, Dmax= 2.4e-03 nm, Epot= -1.96473e+03 Fmax= 9.03485e+01, atom= 73\n", - "Step= 796, Dmax= 2.8e-03 nm, Epot= -1.96497e+03 Fmax= 9.24984e+01, atom= 73\n", - "Step= 797, Dmax= 3.4e-03 nm, Epot= -1.96501e+03 Fmax= 1.21386e+02, atom= 73\n", - "Step= 798, Dmax= 4.1e-03 nm, Epot= -1.96507e+03 Fmax= 1.40550e+02, atom= 73\n", - "Step= 800, Dmax= 2.5e-03 nm, Epot= -1.96593e+03 Fmax= 2.79959e+01, atom= 50\n", - "Step= 801, Dmax= 2.9e-03 nm, Epot= -1.96636e+03 Fmax= 9.86573e+01, atom= 11\n", - "Step= 803, Dmax= 1.8e-03 nm, Epot= -1.96687e+03 Fmax= 2.85317e+01, atom= 50\n", - "Step= 804, Dmax= 2.1e-03 nm, Epot= -1.96729e+03 Fmax= 6.99878e+01, atom= 11\n", - "Step= 805, Dmax= 2.5e-03 nm, Epot= -1.96743e+03 Fmax= 8.90188e+01, atom= 23\n", - "Step= 806, Dmax= 3.1e-03 nm, Epot= -1.96753e+03 Fmax= 1.18734e+02, atom= 11\n", - "Step= 807, Dmax= 3.7e-03 nm, Epot= -1.96775e+03 Fmax= 1.14648e+02, atom= 11\n", - "Step= 809, Dmax= 2.2e-03 nm, Epot= -1.96829e+03 Fmax= 3.65236e+01, atom= 11\n", - "Step= 810, Dmax= 2.6e-03 nm, Epot= -1.96842e+03 Fmax= 1.19265e+02, atom= 23\n", - "Step= 811, Dmax= 3.2e-03 nm, Epot= -1.96878e+03 Fmax= 9.39507e+01, atom= 11\n", - "Step= 813, Dmax= 1.9e-03 nm, Epot= -1.96912e+03 Fmax= 3.04313e+01, atom= 23\n", - "Step= 814, Dmax= 2.3e-03 nm, Epot= -1.96931e+03 Fmax= 1.17416e+02, atom= 11\n", - "Step= 815, Dmax= 2.7e-03 nm, Epot= -1.96971e+03 Fmax= 5.97281e+01, atom= 23\n", - "Step= 817, Dmax= 1.6e-03 nm, Epot= -1.96993e+03 Fmax= 5.28330e+01, atom= 11\n", - "Step= 818, Dmax= 2.0e-03 nm, Epot= -1.97010e+03 Fmax= 7.03846e+01, atom= 23\n", - "Step= 819, Dmax= 2.4e-03 nm, Epot= -1.97026e+03 Fmax= 8.88194e+01, atom= 11\n", - "Step= 820, Dmax= 2.8e-03 nm, Epot= -1.97043e+03 Fmax= 9.20270e+01, atom= 23\n", - "Step= 821, Dmax= 3.4e-03 nm, Epot= -1.97044e+03 Fmax= 1.36377e+02, atom= 11\n", - "Step= 822, Dmax= 4.1e-03 nm, Epot= -1.97066e+03 Fmax= 1.25197e+02, atom= 23\n", - "Step= 824, Dmax= 2.5e-03 nm, Epot= -1.97116e+03 Fmax= 4.20069e+01, atom= 11\n", - "Step= 825, Dmax= 2.9e-03 nm, Epot= -1.97118e+03 Fmax= 1.36733e+02, atom= 23\n", - "Step= 826, Dmax= 3.5e-03 nm, Epot= -1.97156e+03 Fmax= 9.88405e+01, atom= 11\n", - "Step= 828, Dmax= 2.1e-03 nm, Epot= -1.97187e+03 Fmax= 3.90612e+01, atom= 23\n", - "Step= 829, Dmax= 2.5e-03 nm, Epot= -1.97192e+03 Fmax= 1.26153e+02, atom= 11\n", - "Step= 830, Dmax= 3.1e-03 nm, Epot= -1.97231e+03 Fmax= 7.11990e+01, atom= 23\n", - "Step= 832, Dmax= 1.8e-03 nm, Epot= -1.97252e+03 Fmax= 5.30064e+01, atom= 11\n", - "Step= 833, Dmax= 2.2e-03 nm, Epot= -1.97264e+03 Fmax= 8.47563e+01, atom= 23\n", - "Step= 834, Dmax= 2.6e-03 nm, Epot= -1.97280e+03 Fmax= 9.10007e+01, atom= 11\n", - "Step= 835, Dmax= 3.2e-03 nm, Epot= -1.97287e+03 Fmax= 1.11470e+02, atom= 23\n", - "Step= 836, Dmax= 3.8e-03 nm, Epot= -1.97290e+03 Fmax= 1.39098e+02, atom= 11\n", - "Step= 837, Dmax= 4.6e-03 nm, Epot= -1.97294e+03 Fmax= 1.54658e+02, atom= 23\n", - "Step= 839, Dmax= 2.7e-03 nm, Epot= -1.97361e+03 Fmax= 3.00050e+01, atom= 11\n", - "Step= 841, Dmax= 1.6e-03 nm, Epot= -1.97380e+03 Fmax= 6.97811e+01, atom= 23\n", - "Step= 842, Dmax= 2.0e-03 nm, Epot= -1.97398e+03 Fmax= 5.97237e+01, atom= 11\n", - "Step= 843, Dmax= 2.4e-03 nm, Epot= -1.97406e+03 Fmax= 9.08769e+01, atom= 23\n", - "Step= 844, Dmax= 2.8e-03 nm, Epot= -1.97420e+03 Fmax= 9.50209e+01, atom= 11\n", - "Step= 845, Dmax= 3.4e-03 nm, Epot= -1.97421e+03 Fmax= 1.24097e+02, atom= 23\n", - "Step= 846, Dmax= 4.1e-03 nm, Epot= -1.97425e+03 Fmax= 1.43640e+02, atom= 11\n", - "Step= 848, Dmax= 2.4e-03 nm, Epot= -1.97481e+03 Fmax= 2.14815e+01, atom= 50\n", - "Step= 849, Dmax= 2.9e-03 nm, Epot= -1.97512e+03 Fmax= 1.18182e+02, atom= 11\n", - "Step= 850, Dmax= 3.5e-03 nm, Epot= -1.97529e+03 Fmax= 1.09331e+02, atom= 23\n", - "Step= 852, Dmax= 2.1e-03 nm, Epot= -1.97566e+03 Fmax= 3.25021e+01, atom= 11\n", - "Step= 854, Dmax= 1.3e-03 nm, Epot= -1.97580e+03 Fmax= 4.87049e+01, atom= 23\n", - "Step= 855, Dmax= 1.5e-03 nm, Epot= -1.97593e+03 Fmax= 4.93154e+01, atom= 11\n", - "Step= 856, Dmax= 1.8e-03 nm, Epot= -1.97603e+03 Fmax= 6.87956e+01, atom= 23\n", - "Step= 857, Dmax= 2.2e-03 nm, Epot= -1.97615e+03 Fmax= 7.32493e+01, atom= 11\n", - "Step= 858, Dmax= 2.6e-03 nm, Epot= -1.97620e+03 Fmax= 9.72041e+01, atom= 23\n", - "Step= 859, Dmax= 3.2e-03 nm, Epot= -1.97627e+03 Fmax= 1.07860e+02, atom= 11\n", - "Step= 861, Dmax= 1.9e-03 nm, Epot= -1.97662e+03 Fmax= 1.91887e+01, atom= 50\n", - "Step= 862, Dmax= 2.3e-03 nm, Epot= -1.97687e+03 Fmax= 9.34073e+01, atom= 11\n", - "Step= 863, Dmax= 2.7e-03 nm, Epot= -1.97703e+03 Fmax= 8.54148e+01, atom= 23\n", - "Step= 865, Dmax= 1.6e-03 nm, Epot= -1.97727e+03 Fmax= 2.48764e+01, atom= 11\n", - "Step= 866, Dmax= 2.0e-03 nm, Epot= -1.97737e+03 Fmax= 9.27157e+01, atom= 23\n", - "Step= 867, Dmax= 2.4e-03 nm, Epot= -1.97758e+03 Fmax= 6.14610e+01, atom= 11\n", - "Step= 869, Dmax= 1.4e-03 nm, Epot= -1.97773e+03 Fmax= 3.21721e+01, atom= 23\n", - "Step= 870, Dmax= 1.7e-03 nm, Epot= -1.97781e+03 Fmax= 7.12656e+01, atom= 11\n", - "Step= 871, Dmax= 2.0e-03 nm, Epot= -1.97795e+03 Fmax= 6.19605e+01, atom= 23\n", - "Step= 872, Dmax= 2.4e-03 nm, Epot= -1.97796e+03 Fmax= 9.30125e+01, atom= 11\n", - "Step= 873, Dmax= 2.9e-03 nm, Epot= -1.97805e+03 Fmax= 9.77378e+01, atom= 23\n", - "Step= 875, Dmax= 1.8e-03 nm, Epot= -1.97834e+03 Fmax= 2.05468e+01, atom= 11\n", - "Step= 876, Dmax= 2.1e-03 nm, Epot= -1.97847e+03 Fmax= 1.01388e+02, atom= 23\n", - "Step= 877, Dmax= 2.5e-03 nm, Epot= -1.97869e+03 Fmax= 6.27675e+01, atom= 11\n", - "Step= 879, Dmax= 1.5e-03 nm, Epot= -1.97884e+03 Fmax= 3.76683e+01, atom= 23\n", - "Step= 880, Dmax= 1.8e-03 nm, Epot= -1.97889e+03 Fmax= 7.46273e+01, atom= 11\n", - "Step= 881, Dmax= 2.2e-03 nm, Epot= -1.97901e+03 Fmax= 6.83851e+01, atom= 23\n", - "Step= 883, Dmax= 1.3e-03 nm, Epot= -1.97918e+03 Fmax= 1.94359e+01, atom= 11\n", - "Step= 884, Dmax= 1.6e-03 nm, Epot= -1.97932e+03 Fmax= 7.35281e+01, atom= 23\n", - "Step= 885, Dmax= 1.9e-03 nm, Epot= -1.97948e+03 Fmax= 4.86883e+01, atom= 11\n", - "Step= 887, Dmax= 1.1e-03 nm, Epot= -1.97959e+03 Fmax= 2.74833e+01, atom= 23\n", - "Step= 888, Dmax= 1.4e-03 nm, Epot= -1.97969e+03 Fmax= 5.33395e+01, atom= 11\n", - "Step= 889, Dmax= 1.6e-03 nm, Epot= -1.97979e+03 Fmax= 5.36107e+01, atom= 23\n", - "Step= 890, Dmax= 2.0e-03 nm, Epot= -1.97985e+03 Fmax= 6.99175e+01, atom= 11\n", - "Step= 891, Dmax= 2.4e-03 nm, Epot= -1.97991e+03 Fmax= 8.32195e+01, atom= 23\n", - "Step= 892, Dmax= 2.8e-03 nm, Epot= -1.97994e+03 Fmax= 9.62321e+01, atom= 11\n", - "Step= 894, Dmax= 1.7e-03 nm, Epot= -1.98024e+03 Fmax= 1.70546e+01, atom= 23\n", - "Step= 895, Dmax= 2.0e-03 nm, Epot= -1.98042e+03 Fmax= 8.17866e+01, atom= 11\n", - "Step= 896, Dmax= 2.4e-03 nm, Epot= -1.98054e+03 Fmax= 7.87549e+01, atom= 23\n", - "Step= 898, Dmax= 1.5e-03 nm, Epot= -1.98074e+03 Fmax= 1.82801e+01, atom= 11\n", - "Step= 899, Dmax= 1.8e-03 nm, Epot= -1.98086e+03 Fmax= 8.60070e+01, atom= 23\n", - "Step= 900, Dmax= 2.1e-03 nm, Epot= -1.98105e+03 Fmax= 4.89054e+01, atom= 11\n", - "Step= 902, Dmax= 1.3e-03 nm, Epot= -1.98116e+03 Fmax= 3.55580e+01, atom= 23\n", - "Step= 903, Dmax= 1.5e-03 nm, Epot= -1.98123e+03 Fmax= 5.57065e+01, atom= 11\n", - "Step= 904, Dmax= 1.8e-03 nm, Epot= -1.98131e+03 Fmax= 6.39843e+01, atom= 23\n", - "Step= 905, Dmax= 2.2e-03 nm, Epot= -1.98136e+03 Fmax= 7.24722e+01, atom= 11\n", - "Step= 907, Dmax= 1.3e-03 nm, Epot= -1.98155e+03 Fmax= 1.69570e+01, atom= 23\n", - "Step= 908, Dmax= 1.6e-03 nm, Epot= -1.98174e+03 Fmax= 5.63275e+01, atom= 11\n", - "Step= 909, Dmax= 1.9e-03 nm, Epot= -1.98181e+03 Fmax= 6.83987e+01, atom= 23\n", - "Step= 910, Dmax= 2.3e-03 nm, Epot= -1.98187e+03 Fmax= 7.27648e+01, atom= 11\n", - "Step= 912, Dmax= 1.4e-03 nm, Epot= -1.98207e+03 Fmax= 1.95786e+01, atom= 23\n", - "Step= 913, Dmax= 1.6e-03 nm, Epot= -1.98221e+03 Fmax= 6.06944e+01, atom= 11\n", - "Step= 914, Dmax= 2.0e-03 nm, Epot= -1.98229e+03 Fmax= 6.88629e+01, atom= 23\n", - "Step= 915, Dmax= 2.4e-03 nm, Epot= -1.98233e+03 Fmax= 7.64097e+01, atom= 11\n", - "Step= 917, Dmax= 1.4e-03 nm, Epot= -1.98256e+03 Fmax= 1.92869e+01, atom= 23\n", - "Step= 918, Dmax= 1.7e-03 nm, Epot= -1.98270e+03 Fmax= 6.15076e+01, atom= 11\n", - "Step= 919, Dmax= 2.0e-03 nm, Epot= -1.98277e+03 Fmax= 7.30581e+01, atom= 23\n", - "Step= 920, Dmax= 2.4e-03 nm, Epot= -1.98283e+03 Fmax= 7.70883e+01, atom= 11\n", - "Step= 922, Dmax= 1.5e-03 nm, Epot= -1.98307e+03 Fmax= 2.17414e+01, atom= 23\n", - "Step= 923, Dmax= 1.8e-03 nm, Epot= -1.98318e+03 Fmax= 6.53928e+01, atom= 11\n", - "Step= 924, Dmax= 2.1e-03 nm, Epot= -1.98326e+03 Fmax= 7.44452e+01, atom= 23\n", - "Step= 925, Dmax= 2.5e-03 nm, Epot= -1.98330e+03 Fmax= 8.00918e+01, atom= 11\n", - "Step= 927, Dmax= 1.5e-03 nm, Epot= -1.98357e+03 Fmax= 2.23403e+01, atom= 23\n", - "Step= 928, Dmax= 1.8e-03 nm, Epot= -1.98366e+03 Fmax= 6.67667e+01, atom= 11\n", - "Step= 929, Dmax= 2.2e-03 nm, Epot= -1.98373e+03 Fmax= 7.85324e+01, atom= 23\n", - "Step= 930, Dmax= 2.6e-03 nm, Epot= -1.98378e+03 Fmax= 8.06128e+01, atom= 11\n", - "Step= 932, Dmax= 1.6e-03 nm, Epot= -1.98408e+03 Fmax= 2.40798e+01, atom= 23\n", - "Step= 933, Dmax= 1.9e-03 nm, Epot= -1.98412e+03 Fmax= 7.05713e+01, atom= 11\n", - "Step= 934, Dmax= 2.3e-03 nm, Epot= -1.98421e+03 Fmax= 7.84777e+01, atom= 23\n", - "Step= 935, Dmax= 2.7e-03 nm, Epot= -1.98421e+03 Fmax= 8.57801e+01, atom= 11\n", - "Step= 937, Dmax= 1.6e-03 nm, Epot= -1.98460e+03 Fmax= 2.50888e+01, atom= 23\n", - "Step= 938, Dmax= 2.0e-03 nm, Epot= -1.98463e+03 Fmax= 6.73701e+01, atom= 11\n", - "Step= 940, Dmax= 1.2e-03 nm, Epot= -1.98493e+03 Fmax= 1.87958e+01, atom= 34\n", - "Step= 941, Dmax= 1.4e-03 nm, Epot= -1.98514e+03 Fmax= 3.19280e+01, atom= 34\n", - "Step= 943, Dmax= 8.4e-04 nm, Epot= -1.98525e+03 Fmax= 2.54590e+01, atom= 23\n", - "Step= 944, Dmax= 1.0e-03 nm, Epot= -1.98536e+03 Fmax= 3.60196e+01, atom= 34\n", - "Step= 945, Dmax= 1.2e-03 nm, Epot= -1.98545e+03 Fmax= 3.79993e+01, atom= 23\n", - "Step= 946, Dmax= 1.5e-03 nm, Epot= -1.98550e+03 Fmax= 5.81890e+01, atom= 34\n", - "Step= 947, Dmax= 1.8e-03 nm, Epot= -1.98562e+03 Fmax= 5.25112e+01, atom= 34\n", - "Step= 949, Dmax= 1.1e-03 nm, Epot= -1.98582e+03 Fmax= 2.73786e+01, atom= 34\n", - "Step= 950, Dmax= 1.3e-03 nm, Epot= -1.98595e+03 Fmax= 3.64981e+01, atom= 34\n", - "Step= 951, Dmax= 1.5e-03 nm, Epot= -1.98601e+03 Fmax= 6.33636e+01, atom= 34\n", - "Step= 952, Dmax= 1.8e-03 nm, Epot= -1.98615e+03 Fmax= 5.25118e+01, atom= 34\n", - "Step= 954, Dmax= 1.1e-03 nm, Epot= -1.98631e+03 Fmax= 2.95759e+01, atom= 34\n", - "Step= 955, Dmax= 1.3e-03 nm, Epot= -1.98644e+03 Fmax= 3.90494e+01, atom= 34\n", - "Step= 956, Dmax= 1.6e-03 nm, Epot= -1.98652e+03 Fmax= 6.51853e+01, atom= 34\n", - "Step= 957, Dmax= 1.9e-03 nm, Epot= -1.98665e+03 Fmax= 5.48532e+01, atom= 34\n", - "Step= 959, Dmax= 1.1e-03 nm, Epot= -1.98681e+03 Fmax= 3.02958e+01, atom= 34\n", - "Step= 960, Dmax= 1.4e-03 nm, Epot= -1.98695e+03 Fmax= 4.04982e+01, atom= 34\n", - "Step= 961, Dmax= 1.6e-03 nm, Epot= -1.98704e+03 Fmax= 6.77057e+01, atom= 34\n", - "Step= 962, Dmax= 2.0e-03 nm, Epot= -1.98717e+03 Fmax= 5.70320e+01, atom= 34\n", - "Step= 963, Dmax= 2.3e-03 nm, Epot= -1.98718e+03 Fmax= 1.00063e+02, atom= 34\n", - "Step= 964, Dmax= 2.8e-03 nm, Epot= -1.98736e+03 Fmax= 8.14156e+01, atom= 34\n", - "Step= 966, Dmax= 1.7e-03 nm, Epot= -1.98758e+03 Fmax= 3.95078e+01, atom= 34\n", - "Step= 967, Dmax= 2.0e-03 nm, Epot= -1.98769e+03 Fmax= 7.13563e+01, atom= 34\n", - "Step= 968, Dmax= 2.4e-03 nm, Epot= -1.98777e+03 Fmax= 9.34324e+01, atom= 34\n", - "Step= 969, Dmax= 2.9e-03 nm, Epot= -1.98788e+03 Fmax= 9.26256e+01, atom= 34\n", - "Step= 971, Dmax= 1.7e-03 nm, Epot= -1.98814e+03 Fmax= 3.52017e+01, atom= 34\n", - "Step= 972, Dmax= 2.1e-03 nm, Epot= -1.98830e+03 Fmax= 6.84221e+01, atom= 34\n", - "Step= 973, Dmax= 2.5e-03 nm, Epot= -1.98835e+03 Fmax= 1.02324e+02, atom= 34\n", - "Step= 974, Dmax= 3.0e-03 nm, Epot= -1.98850e+03 Fmax= 9.14942e+01, atom= 34\n", - "Step= 976, Dmax= 1.8e-03 nm, Epot= -1.98875e+03 Fmax= 3.92685e+01, atom= 34\n", - "Step= 977, Dmax= 2.2e-03 nm, Epot= -1.98889e+03 Fmax= 7.54753e+01, atom= 34\n", - "Step= 978, Dmax= 2.6e-03 nm, Epot= -1.98896e+03 Fmax= 1.03195e+02, atom= 34\n", - "Step= 979, Dmax= 3.1e-03 nm, Epot= -1.98909e+03 Fmax= 9.77337e+01, atom= 34\n", - "Step= 981, Dmax= 1.9e-03 nm, Epot= -1.98936e+03 Fmax= 3.91313e+01, atom= 34\n", - "Step= 982, Dmax= 2.3e-03 nm, Epot= -1.98951e+03 Fmax= 7.66818e+01, atom= 34\n", - "Step= 983, Dmax= 2.7e-03 nm, Epot= -1.98958e+03 Fmax= 1.08347e+02, atom= 34\n", - "Step= 984, Dmax= 3.2e-03 nm, Epot= -1.98972e+03 Fmax= 9.96009e+01, atom= 34\n", - "Step= 986, Dmax= 1.9e-03 nm, Epot= -1.99000e+03 Fmax= 4.17852e+01, atom= 34\n", - "Step= 987, Dmax= 2.3e-03 nm, Epot= -1.99013e+03 Fmax= 8.13009e+01, atom= 34\n", - "Step= 988, Dmax= 2.8e-03 nm, Epot= -1.99020e+03 Fmax= 1.11223e+02, atom= 34\n", - "Step= 989, Dmax= 3.4e-03 nm, Epot= -1.99034e+03 Fmax= 1.04203e+02, atom= 34\n", - "Step= 991, Dmax= 2.0e-03 nm, Epot= -1.99063e+03 Fmax= 4.24564e+01, atom= 34\n", - "Step= 992, Dmax= 2.4e-03 nm, Epot= -1.99077e+03 Fmax= 8.35069e+01, atom= 34\n", - "Step= 993, Dmax= 2.9e-03 nm, Epot= -1.99083e+03 Fmax= 1.16341e+02, atom= 34\n", - "Step= 994, Dmax= 3.5e-03 nm, Epot= -1.99098e+03 Fmax= 1.07817e+02, atom= 34\n", - "Step= 996, Dmax= 2.1e-03 nm, Epot= -1.99128e+03 Fmax= 4.45800e+01, atom= 34\n", - "Step= 997, Dmax= 2.5e-03 nm, Epot= -1.99141e+03 Fmax= 8.71914e+01, atom= 34\n", - "Step= 998, Dmax= 3.0e-03 nm, Epot= -1.99147e+03 Fmax= 1.20368e+02, atom= 34\n", - "Step= 999, Dmax= 3.6e-03 nm, Epot= -1.99161e+03 Fmax= 1.11740e+02, atom= 34\n", - "Step= 1000, Dmax= 4.3e-03 nm, Epot= -1.99140e+03 Fmax= 1.84451e+02, atom= 34\n", + "Step= 0, Dmax= 1.0e-02 nm, Epot= 9.59019e+06 Fmax= 1.69656e+07, atom= 149\n", + "Step= 1, Dmax= 1.0e-02 nm, Epot= 6.21902e+06 Fmax= 6.01139e+06, atom= 478\n", + "Step= 2, Dmax= 1.2e-02 nm, Epot= 3.58839e+06 Fmax= 2.70774e+06, atom= 17\n", + "Step= 3, Dmax= 1.4e-02 nm, Epot= 2.18086e+06 Fmax= 1.08770e+06, atom= 1305\n", + "Step= 4, Dmax= 1.7e-02 nm, Epot= 1.25600e+06 Fmax= 5.29430e+05, atom= 1493\n", + "Step= 5, Dmax= 2.1e-02 nm, Epot= 7.79933e+05 Fmax= 2.60389e+05, atom= 1513\n", + "Step= 6, Dmax= 2.5e-02 nm, Epot= 4.76315e+05 Fmax= 1.79135e+05, atom= 1493\n", + "Step= 7, Dmax= 3.0e-02 nm, Epot= 3.20697e+05 Fmax= 2.25612e+05, atom= 544\n", + "Step= 8, Dmax= 3.6e-02 nm, Epot= 2.54493e+05 Fmax= 9.11997e+04, atom= 1513\n", + "Step= 9, Dmax= 4.3e-02 nm, Epot= 1.57693e+05 Fmax= 1.98551e+05, atom= 544\n", + "Step= 10, Dmax= 5.2e-02 nm, Epot= 1.29573e+05 Fmax= 6.97811e+04, atom= 1043\n", + "Step= 11, Dmax= 6.2e-02 nm, Epot= 8.43732e+04 Fmax= 2.96444e+05, atom= 200\n", + "Step= 12, Dmax= 7.4e-02 nm, Epot= 7.16053e+04 Fmax= 2.00454e+04, atom= 200\n", + "Step= 13, Dmax= 8.9e-02 nm, Epot= 1.52005e+04 Fmax= 5.75866e+04, atom= 200\n", + "Step= 14, Dmax= 1.1e-01 nm, Epot= 7.52938e+03 Fmax= 2.23148e+04, atom= 200\n", + "Step= 15, Dmax= 1.3e-01 nm, Epot= -2.26040e+03 Fmax= 3.65168e+04, atom= 1107\n", + "Step= 16, Dmax= 1.5e-01 nm, Epot= -7.31706e+03 Fmax= 3.22986e+04, atom= 1107\n", + "Step= 17, Dmax= 1.8e-01 nm, Epot= -8.75316e+03 Fmax= 1.04774e+05, atom= 898\n", + "Step= 18, Dmax= 2.2e-01 nm, Epot= -1.05843e+04 Fmax= 7.90213e+04, atom= 818\n", + "Step= 20, Dmax= 1.3e-01 nm, Epot= -1.44389e+04 Fmax= 1.77137e+04, atom= 1591\n", + "Step= 22, Dmax= 8.0e-02 nm, Epot= -1.69180e+04 Fmax= 2.36072e+04, atom= 1591\n", + "Step= 23, Dmax= 9.6e-02 nm, Epot= -1.85682e+04 Fmax= 1.69728e+04, atom= 1267\n", + "Step= 24, Dmax= 1.2e-01 nm, Epot= -2.05149e+04 Fmax= 1.35048e+04, atom= 1586\n", + "Step= 26, Dmax= 6.9e-02 nm, Epot= -2.22957e+04 Fmax= 7.78835e+03, atom= 1606\n", + "Step= 27, Dmax= 8.3e-02 nm, Epot= -2.46065e+04 Fmax= 8.23715e+03, atom= 1606\n", + "Step= 28, Dmax= 9.9e-02 nm, Epot= -2.60463e+04 Fmax= 2.03931e+04, atom= 1586\n", + "Step= 29, Dmax= 1.2e-01 nm, Epot= -2.71109e+04 Fmax= 8.51185e+03, atom= 1267\n", + "Step= 30, Dmax= 1.4e-01 nm, Epot= -2.77852e+04 Fmax= 5.10263e+04, atom= 1490\n", + "Step= 31, Dmax= 1.7e-01 nm, Epot= -2.89093e+04 Fmax= 8.58700e+03, atom= 1446\n", + "Step= 32, Dmax= 2.1e-01 nm, Epot= -3.02287e+04 Fmax= 2.27403e+04, atom= 1550\n", + "Step= 34, Dmax= 1.2e-01 nm, Epot= -3.08777e+04 Fmax= 1.66822e+04, atom= 1550\n", + "Step= 35, Dmax= 1.5e-01 nm, Epot= -3.15210e+04 Fmax= 7.84232e+03, atom= 468\n", + "Step= 36, Dmax= 1.8e-01 nm, Epot= -3.26742e+04 Fmax= 4.75751e+03, atom= 1596\n", + "Step= 37, Dmax= 2.1e-01 nm, Epot= -3.33775e+04 Fmax= 3.33247e+04, atom= 1461\n", + "Step= 38, Dmax= 2.6e-01 nm, Epot= -3.44663e+04 Fmax= 4.50562e+03, atom= 1596\n", + "Step= 40, Dmax= 1.5e-01 nm, Epot= -3.54502e+04 Fmax= 1.55012e+03, atom= 430\n", + "Step= 41, Dmax= 1.8e-01 nm, Epot= -3.68978e+04 Fmax= 1.01688e+04, atom= 430\n", + "Step= 43, Dmax= 1.1e-01 nm, Epot= -3.73994e+04 Fmax= 2.71564e+03, atom= 1090\n", + "Step= 44, Dmax= 1.3e-01 nm, Epot= -3.78345e+04 Fmax= 2.32950e+03, atom= 1200\n", + "Step= 45, Dmax= 1.6e-01 nm, Epot= -3.80154e+04 Fmax= 6.23586e+03, atom= 1363\n", + "Step= 47, Dmax= 9.6e-02 nm, Epot= -3.85621e+04 Fmax= 2.23179e+03, atom= 867\n", + "Step= 48, Dmax= 1.1e-01 nm, Epot= -3.89186e+04 Fmax= 1.51574e+03, atom= 666\n", + "Step= 50, Dmax= 6.9e-02 nm, Epot= -3.92438e+04 Fmax= 1.20399e+03, atom= 1190\n", + "Step= 52, Dmax= 4.1e-02 nm, Epot= -3.94257e+04 Fmax= 1.81706e+03, atom= 1190\n", + "Step= 53, Dmax= 5.0e-02 nm, Epot= -3.95622e+04 Fmax= 1.81324e+03, atom= 1190\n", + "Step= 54, Dmax= 6.0e-02 nm, Epot= -3.96129e+04 Fmax= 3.55332e+03, atom= 1190\n", + "Step= 55, Dmax= 7.1e-02 nm, Epot= -3.97856e+04 Fmax= 1.91005e+03, atom= 652\n", + "Step= 57, Dmax= 4.3e-02 nm, Epot= -3.99184e+04 Fmax= 1.12243e+03, atom= 1469\n", + "Step= 58, Dmax= 5.1e-02 nm, Epot= -4.00827e+04 Fmax= 1.67429e+03, atom= 652\n", + "Step= 59, Dmax= 6.2e-02 nm, Epot= -4.01536e+04 Fmax= 2.68805e+03, atom= 652\n", + "Step= 60, Dmax= 7.4e-02 nm, Epot= -4.02827e+04 Fmax= 2.17712e+03, atom= 1190\n", + "Step= 61, Dmax= 8.9e-02 nm, Epot= -4.03035e+04 Fmax= 2.90934e+03, atom= 1190\n", + "Step= 63, Dmax= 5.3e-02 nm, Epot= -4.05244e+04 Fmax= 7.06731e+02, atom= 5920\n", + "Step= 64, Dmax= 6.4e-02 nm, Epot= -4.07516e+04 Fmax= 1.27359e+03, atom= 620\n", + "Step= 66, Dmax= 3.8e-02 nm, Epot= -4.08794e+04 Fmax= 1.05973e+03, atom= 620\n", + "Step= 67, Dmax= 4.6e-02 nm, Epot= -4.09734e+04 Fmax= 1.25287e+03, atom= 1190\n", + "Step= 68, Dmax= 5.5e-02 nm, Epot= -4.10696e+04 Fmax= 1.23286e+03, atom= 652\n", + "Step= 69, Dmax= 6.6e-02 nm, Epot= -4.10934e+04 Fmax= 2.04140e+03, atom= 652\n", + "Step= 70, Dmax= 8.0e-02 nm, Epot= -4.11782e+04 Fmax= 2.16374e+03, atom= 652\n", + "Step= 72, Dmax= 4.8e-02 nm, Epot= -4.13409e+04 Fmax= 5.23621e+02, atom= 1469\n", + "Step= 73, Dmax= 5.7e-02 nm, Epot= -4.14399e+04 Fmax= 4.60012e+03, atom= 113\n", + "Step= 74, Dmax= 6.9e-02 nm, Epot= -4.15766e+04 Fmax= 1.02818e+03, atom= 170\n", + "Step= 75, Dmax= 8.3e-02 nm, Epot= -4.16145e+04 Fmax= 4.11463e+03, atom= 170\n", + "Step= 76, Dmax= 9.9e-02 nm, Epot= -4.17154e+04 Fmax= 1.43780e+03, atom= 113\n", + "Step= 77, Dmax= 1.2e-01 nm, Epot= -4.17179e+04 Fmax= 4.52138e+03, atom= 113\n", + "Step= 78, Dmax= 1.4e-01 nm, Epot= -4.17574e+04 Fmax= 5.42849e+03, atom= 170\n", + "Step= 80, Dmax= 8.6e-02 nm, Epot= -4.18853e+04 Fmax= 1.57744e+03, atom= 1281\n", + "Step= 81, Dmax= 1.0e-01 nm, Epot= -4.20080e+04 Fmax= 1.11946e+03, atom= 712\n", + "Step= 83, Dmax= 6.2e-02 nm, Epot= -4.21195e+04 Fmax= 4.11103e+02, atom= 1541\n", + "Step= 84, Dmax= 7.4e-02 nm, Epot= -4.21928e+04 Fmax= 1.94301e+03, atom= 712\n", + "Step= 85, Dmax= 8.9e-02 nm, Epot= -4.23274e+04 Fmax= 1.32241e+03, atom= 1589\n", + "Step= 87, Dmax= 5.3e-02 nm, Epot= -4.24331e+04 Fmax= 8.97786e+02, atom= 434\n", + "Step= 88, Dmax= 6.4e-02 nm, Epot= -4.24949e+04 Fmax= 1.14063e+03, atom= 434\n", + "Step= 90, Dmax= 3.8e-02 nm, Epot= -4.25673e+04 Fmax= 3.36942e+02, atom= 1589\n", + "Step= 91, Dmax= 4.6e-02 nm, Epot= -4.26762e+04 Fmax= 1.27605e+03, atom= 1589\n", + "Step= 92, Dmax= 5.5e-02 nm, Epot= -4.27289e+04 Fmax= 8.00429e+02, atom= 434\n", + "Step= 93, Dmax= 6.6e-02 nm, Epot= -4.27805e+04 Fmax= 1.06524e+03, atom= 434\n", + "Step= 95, Dmax= 4.0e-02 nm, Epot= -4.28472e+04 Fmax= 3.14248e+02, atom= 1589\n", + "Step= 96, Dmax= 4.8e-02 nm, Epot= -4.29489e+04 Fmax= 1.02626e+03, atom= 1589\n", + "Step= 97, Dmax= 5.7e-02 nm, Epot= -4.29942e+04 Fmax= 8.66540e+02, atom= 434\n", + "Step= 98, Dmax= 6.9e-02 nm, Epot= -4.30311e+04 Fmax= 9.53738e+02, atom= 434\n", + "Step= 100, Dmax= 4.1e-02 nm, Epot= -4.30996e+04 Fmax= 2.93202e+02, atom= 1589\n", + "Step= 101, Dmax= 4.9e-02 nm, Epot= -4.31753e+04 Fmax= 1.10153e+03, atom= 1589\n", + "Step= 102, Dmax= 5.9e-02 nm, Epot= -4.32252e+04 Fmax= 9.34391e+02, atom= 434\n", + "Step= 103, Dmax= 7.1e-02 nm, Epot= -4.32587e+04 Fmax= 9.34787e+02, atom= 317\n", + "Step= 104, Dmax= 8.5e-02 nm, Epot= -4.32610e+04 Fmax= 1.64631e+03, atom= 317\n", + "Step= 105, Dmax= 1.0e-01 nm, Epot= -4.33016e+04 Fmax= 1.28613e+03, atom= 317\n", + "Step= 107, Dmax= 6.2e-02 nm, Epot= -4.33906e+04 Fmax= 3.85737e+02, atom= 1589\n", + "Step= 108, Dmax= 7.4e-02 nm, Epot= -4.34217e+04 Fmax= 1.00007e+03, atom= 1310\n", + "Step= 110, Dmax= 4.4e-02 nm, Epot= -4.35166e+04 Fmax= 3.28319e+02, atom= 317\n", + "Step= 111, Dmax= 5.3e-02 nm, Epot= -4.35425e+04 Fmax= 6.75626e+02, atom= 317\n", + "Step= 113, Dmax= 3.2e-02 nm, Epot= -4.36161e+04 Fmax= 2.61455e+02, atom= 983\n", + "Step= 114, Dmax= 3.8e-02 nm, Epot= -4.36370e+04 Fmax= 1.02704e+03, atom= 983\n", + "Step= 115, Dmax= 4.6e-02 nm, Epot= -4.36909e+04 Fmax= 4.75666e+02, atom= 983\n", + "Step= 117, Dmax= 2.8e-02 nm, Epot= -4.37182e+04 Fmax= 3.08316e+02, atom= 292\n", + "Step= 118, Dmax= 3.3e-02 nm, Epot= -4.37412e+04 Fmax= 9.12164e+02, atom= 983\n", + "Step= 119, Dmax= 4.0e-02 nm, Epot= -4.37713e+04 Fmax= 4.20075e+02, atom= 983\n", + "Step= 120, Dmax= 4.8e-02 nm, Epot= -4.37839e+04 Fmax= 1.34372e+03, atom= 983\n", + "Step= 121, Dmax= 5.7e-02 nm, Epot= -4.38167e+04 Fmax= 5.46838e+02, atom= 983\n", + "Step= 123, Dmax= 3.4e-02 nm, Epot= -4.38482e+04 Fmax= 2.66963e+02, atom= 939\n", + "Step= 124, Dmax= 4.1e-02 nm, Epot= -4.38560e+04 Fmax= 1.05569e+03, atom= 983\n", + "Step= 125, Dmax= 4.9e-02 nm, Epot= -4.38997e+04 Fmax= 8.25245e+02, atom= 983\n", + "Step= 126, Dmax= 5.9e-02 nm, Epot= -4.39091e+04 Fmax= 8.54830e+02, atom= 983\n", + "Step= 128, Dmax= 3.6e-02 nm, Epot= -4.39503e+04 Fmax= 1.83632e+02, atom= 939\n", + "Step= 129, Dmax= 4.3e-02 nm, Epot= -4.39908e+04 Fmax= 6.90661e+02, atom= 1550\n", + "Step= 130, Dmax= 5.1e-02 nm, Epot= -4.39914e+04 Fmax= 1.60360e+03, atom= 983\n", + "Step= 131, Dmax= 6.1e-02 nm, Epot= -4.40363e+04 Fmax= 5.69990e+02, atom= 292\n", + "Step= 133, Dmax= 3.7e-02 nm, Epot= -4.40661e+04 Fmax= 2.55382e+02, atom= 939\n", + "Step= 134, Dmax= 4.4e-02 nm, Epot= -4.40729e+04 Fmax= 8.77303e+02, atom= 983\n", + "Step= 135, Dmax= 5.3e-02 nm, Epot= -4.40907e+04 Fmax= 1.33513e+03, atom= 983\n", + "Step= 136, Dmax= 6.4e-02 nm, Epot= -4.41246e+04 Fmax= 6.23039e+02, atom= 983\n", + "Step= 138, Dmax= 3.8e-02 nm, Epot= -4.41545e+04 Fmax= 2.58181e+02, atom= 1550\n", + "Step= 139, Dmax= 4.6e-02 nm, Epot= -4.41686e+04 Fmax= 8.33654e+02, atom= 983\n", + "Step= 140, Dmax= 5.5e-02 nm, Epot= -4.41853e+04 Fmax= 1.00435e+03, atom= 983\n", + "Step= 141, Dmax= 6.6e-02 nm, Epot= -4.42000e+04 Fmax= 7.38560e+02, atom= 292\n", + "Step= 143, Dmax= 4.0e-02 nm, Epot= -4.42394e+04 Fmax= 2.83898e+02, atom= 939\n", + "Step= 144, Dmax= 4.8e-02 nm, Epot= -4.42475e+04 Fmax= 6.70825e+02, atom= 939\n", + "Step= 146, Dmax= 2.9e-02 nm, Epot= -4.42901e+04 Fmax= 1.91053e+02, atom= 983\n", + "Step= 147, Dmax= 3.4e-02 nm, Epot= -4.43094e+04 Fmax= 6.79625e+02, atom= 983\n", + "Step= 148, Dmax= 4.1e-02 nm, Epot= -4.43327e+04 Fmax= 3.76758e+02, atom= 1550\n", + "Step= 150, Dmax= 2.5e-02 nm, Epot= -4.43506e+04 Fmax= 2.59805e+02, atom= 681\n", + "Step= 151, Dmax= 3.0e-02 nm, Epot= -4.43633e+04 Fmax= 5.66457e+02, atom= 681\n", + "Step= 152, Dmax= 3.5e-02 nm, Epot= -4.43787e+04 Fmax= 3.98318e+02, atom= 681\n", + "Step= 153, Dmax= 4.3e-02 nm, Epot= -4.43800e+04 Fmax= 8.90609e+02, atom= 681\n", + "Step= 154, Dmax= 5.1e-02 nm, Epot= -4.44011e+04 Fmax= 5.19996e+02, atom= 681\n", + "Step= 156, Dmax= 3.1e-02 nm, Epot= -4.44244e+04 Fmax= 1.34639e+02, atom= 1059\n", + "Step= 158, Dmax= 1.8e-02 nm, Epot= -4.44403e+04 Fmax= 3.69269e+02, atom= 681\n", + "Step= 159, Dmax= 2.2e-02 nm, Epot= -4.44568e+04 Fmax= 2.25993e+02, atom= 681\n", + "Step= 160, Dmax= 2.6e-02 nm, Epot= -4.44657e+04 Fmax= 4.53948e+02, atom= 681\n", + "Step= 161, Dmax= 3.2e-02 nm, Epot= -4.44808e+04 Fmax= 3.59969e+02, atom= 681\n", + "Step= 163, Dmax= 1.9e-02 nm, Epot= -4.44951e+04 Fmax= 1.48568e+02, atom= 681\n", + "Step= 164, Dmax= 2.3e-02 nm, Epot= -4.45087e+04 Fmax= 4.81990e+02, atom= 681\n", + "Step= 165, Dmax= 2.7e-02 nm, Epot= -4.45221e+04 Fmax= 2.76160e+02, atom= 681\n", + "Step= 166, Dmax= 3.3e-02 nm, Epot= -4.45262e+04 Fmax= 6.54042e+02, atom= 681\n", + "Step= 167, Dmax= 4.0e-02 nm, Epot= -4.45405e+04 Fmax= 3.98719e+02, atom= 681\n", + "Step= 169, Dmax= 2.4e-02 nm, Epot= -4.45557e+04 Fmax= 1.08335e+02, atom= 681\n", + "Step= 171, Dmax= 1.4e-02 nm, Epot= -4.45678e+04 Fmax= 2.85478e+02, atom= 681\n", + "Step= 172, Dmax= 1.7e-02 nm, Epot= -4.45791e+04 Fmax= 1.47014e+02, atom= 681\n", + "Step= 173, Dmax= 2.1e-02 nm, Epot= -4.45873e+04 Fmax= 3.79193e+02, atom= 681\n", + "Step= 174, Dmax= 2.5e-02 nm, Epot= -4.46000e+04 Fmax= 2.34392e+02, atom= 681\n", + "Step= 176, Dmax= 1.5e-02 nm, Epot= -4.46093e+04 Fmax= 1.49891e+02, atom= 681\n", + "Step= 177, Dmax= 1.8e-02 nm, Epot= -4.46186e+04 Fmax= 3.00452e+02, atom= 681\n", + "Step= 178, Dmax= 2.1e-02 nm, Epot= -4.46270e+04 Fmax= 2.48382e+02, atom= 681\n", + "Step= 179, Dmax= 2.6e-02 nm, Epot= -4.46328e+04 Fmax= 4.13687e+02, atom= 681\n", + "Step= 180, Dmax= 3.1e-02 nm, Epot= -4.46405e+04 Fmax= 3.58339e+02, atom= 681\n", + "Step= 181, Dmax= 3.7e-02 nm, Epot= -4.46421e+04 Fmax= 6.04580e+02, atom= 681\n", + "Step= 182, Dmax= 4.4e-02 nm, Epot= -4.46500e+04 Fmax= 4.85753e+02, atom= 681\n", + "Step= 184, Dmax= 2.6e-02 nm, Epot= -4.46687e+04 Fmax= 9.81433e+01, atom= 983\n", + "Step= 186, Dmax= 1.6e-02 nm, Epot= -4.46795e+04 Fmax= 2.40466e+02, atom= 681\n", + "Step= 187, Dmax= 1.9e-02 nm, Epot= -4.46874e+04 Fmax= 2.53126e+02, atom= 681\n", + "Step= 188, Dmax= 2.3e-02 nm, Epot= -4.46931e+04 Fmax= 3.08779e+02, atom= 681\n", + "Step= 189, Dmax= 2.7e-02 nm, Epot= -4.46993e+04 Fmax= 3.64428e+02, atom= 681\n", + "Step= 190, Dmax= 3.3e-02 nm, Epot= -4.47026e+04 Fmax= 4.24388e+02, atom= 681\n", + "Step= 191, Dmax= 3.9e-02 nm, Epot= -4.47059e+04 Fmax= 5.46354e+02, atom= 681\n", + "Step= 192, Dmax= 4.7e-02 nm, Epot= -4.47069e+04 Fmax= 5.62949e+02, atom= 681\n", + "Step= 194, Dmax= 2.8e-02 nm, Epot= -4.47327e+04 Fmax= 7.49773e+01, atom= 260\n", + "Step= 196, Dmax= 1.7e-02 nm, Epot= -4.47447e+04 Fmax= 2.33328e+02, atom= 983\n", + "Step= 197, Dmax= 2.0e-02 nm, Epot= -4.47513e+04 Fmax= 2.55777e+02, atom= 681\n", + "Step= 198, Dmax= 2.5e-02 nm, Epot= -4.47535e+04 Fmax= 3.28205e+02, atom= 681\n", + "Step= 199, Dmax= 2.9e-02 nm, Epot= -4.47564e+04 Fmax= 3.79900e+02, atom= 681\n", + "Step= 201, Dmax= 1.8e-02 nm, Epot= -4.47764e+04 Fmax= 7.24967e+01, atom= 681\n", + "Step= 202, Dmax= 2.1e-02 nm, Epot= -4.47823e+04 Fmax= 4.44399e+02, atom= 681\n", + "Step= 203, Dmax= 2.5e-02 nm, Epot= -4.47984e+04 Fmax= 2.05731e+02, atom= 681\n", + "Step= 205, Dmax= 1.5e-02 nm, Epot= -4.48056e+04 Fmax= 1.63623e+02, atom= 401\n", + "Step= 206, Dmax= 1.8e-02 nm, Epot= -4.48074e+04 Fmax= 3.37522e+02, atom= 401\n", + "Step= 207, Dmax= 2.2e-02 nm, Epot= -4.48169e+04 Fmax= 2.37977e+02, atom= 401\n", + "Step= 209, Dmax= 1.3e-02 nm, Epot= -4.48244e+04 Fmax= 1.01416e+02, atom= 401\n", + "Step= 210, Dmax= 1.6e-02 nm, Epot= -4.48304e+04 Fmax= 3.15960e+02, atom= 401\n", + "Step= 211, Dmax= 1.9e-02 nm, Epot= -4.48383e+04 Fmax= 1.91451e+02, atom= 401\n", + "Step= 212, Dmax= 2.3e-02 nm, Epot= -4.48402e+04 Fmax= 4.12632e+02, atom= 401\n", + "Step= 213, Dmax= 2.7e-02 nm, Epot= -4.48481e+04 Fmax= 3.09859e+02, atom= 401\n", + "Step= 215, Dmax= 1.6e-02 nm, Epot= -4.48559e+04 Fmax= 1.00911e+02, atom= 401\n", + "Step= 216, Dmax= 2.0e-02 nm, Epot= -4.48583e+04 Fmax= 5.16413e+02, atom= 401\n", + "Step= 217, Dmax= 2.4e-02 nm, Epot= -4.48718e+04 Fmax= 1.67997e+02, atom= 401\n", + "Step= 219, Dmax= 1.4e-02 nm, Epot= -4.48771e+04 Fmax= 1.91015e+02, atom= 401\n", + "Step= 220, Dmax= 1.7e-02 nm, Epot= -4.48818e+04 Fmax= 2.45644e+02, atom= 401\n", + "Step= 221, Dmax= 2.0e-02 nm, Epot= -4.48863e+04 Fmax= 2.90142e+02, atom= 401\n", + "Step= 222, Dmax= 2.5e-02 nm, Epot= -4.48898e+04 Fmax= 3.52635e+02, atom= 401\n", + "Step= 223, Dmax= 2.9e-02 nm, Epot= -4.48928e+04 Fmax= 4.25211e+02, atom= 401\n", + "Step= 224, Dmax= 3.5e-02 nm, Epot= -4.48938e+04 Fmax= 5.23681e+02, atom= 401\n", + "Step= 225, Dmax= 4.2e-02 nm, Epot= -4.48947e+04 Fmax= 6.04656e+02, atom= 401\n", + "Step= 227, Dmax= 2.5e-02 nm, Epot= -4.49131e+04 Fmax= 9.56179e+01, atom= 514\n", + "Step= 229, Dmax= 1.5e-02 nm, Epot= -4.49199e+04 Fmax= 2.78897e+02, atom= 401\n", + "Step= 230, Dmax= 1.8e-02 nm, Epot= -4.49260e+04 Fmax= 2.27570e+02, atom= 401\n", + "Step= 231, Dmax= 2.2e-02 nm, Epot= -4.49292e+04 Fmax= 3.37757e+02, atom= 401\n", + "Step= 232, Dmax= 2.6e-02 nm, Epot= -4.49334e+04 Fmax= 3.42104e+02, atom= 401\n", + "Step= 233, Dmax= 3.2e-02 nm, Epot= -4.49338e+04 Fmax= 4.95014e+02, atom= 401\n", + "Step= 234, Dmax= 3.8e-02 nm, Epot= -4.49364e+04 Fmax= 5.20282e+02, atom= 401\n", + "Step= 236, Dmax= 2.3e-02 nm, Epot= -4.49514e+04 Fmax= 8.81958e+01, atom= 1356\n", + "Step= 237, Dmax= 2.7e-02 nm, Epot= -4.49575e+04 Fmax= 6.14417e+02, atom= 401\n", + "Step= 238, Dmax= 3.3e-02 nm, Epot= -4.49684e+04 Fmax= 3.65380e+02, atom= 401\n", + "Step= 240, Dmax= 2.0e-02 nm, Epot= -4.49757e+04 Fmax= 1.09430e+02, atom= 401\n", + "Step= 242, Dmax= 1.2e-02 nm, Epot= -4.49804e+04 Fmax= 2.28978e+02, atom= 401\n", + "Step= 243, Dmax= 1.4e-02 nm, Epot= -4.49855e+04 Fmax= 1.39363e+02, atom= 401\n", + "Step= 244, Dmax= 1.7e-02 nm, Epot= -4.49892e+04 Fmax= 3.05832e+02, atom= 401\n", + "Step= 245, Dmax= 2.0e-02 nm, Epot= -4.49947e+04 Fmax= 2.18545e+02, atom= 401\n", + "Step= 246, Dmax= 2.4e-02 nm, Epot= -4.49951e+04 Fmax= 4.33387e+02, atom= 401\n", + "Step= 247, Dmax= 2.9e-02 nm, Epot= -4.50012e+04 Fmax= 3.37822e+02, atom= 401\n", + "Step= 249, Dmax= 1.8e-02 nm, Epot= -4.50092e+04 Fmax= 9.95405e+01, atom= 401\n", + "Step= 250, Dmax= 2.1e-02 nm, Epot= -4.50102e+04 Fmax= 5.24716e+02, atom= 401\n", + "Step= 251, Dmax= 2.5e-02 nm, Epot= -4.50224e+04 Fmax= 1.83671e+02, atom= 401\n", + "Step= 253, Dmax= 1.5e-02 nm, Epot= -4.50267e+04 Fmax= 1.70431e+02, atom= 401\n", + "Step= 254, Dmax= 1.8e-02 nm, Epot= -4.50293e+04 Fmax= 3.04775e+02, atom= 401\n", + "Step= 255, Dmax= 2.2e-02 nm, Epot= -4.50341e+04 Fmax= 2.57360e+02, atom= 401\n", + "Step= 257, Dmax= 1.3e-02 nm, Epot= -4.50399e+04 Fmax= 7.50503e+01, atom= 401\n", + "Step= 258, Dmax= 1.6e-02 nm, Epot= -4.50455e+04 Fmax= 3.44605e+02, atom= 401\n", + "Step= 259, Dmax= 1.9e-02 nm, Epot= -4.50525e+04 Fmax= 1.54818e+02, atom= 401\n", + "Step= 261, Dmax= 1.1e-02 nm, Epot= -4.50565e+04 Fmax= 1.20428e+02, atom= 401\n", + "Step= 262, Dmax= 1.4e-02 nm, Epot= -4.50600e+04 Fmax= 2.34153e+02, atom= 401\n", + "Step= 263, Dmax= 1.6e-02 nm, Epot= -4.50644e+04 Fmax= 1.85357e+02, atom= 401\n", + "Step= 264, Dmax= 2.0e-02 nm, Epot= -4.50660e+04 Fmax= 3.24057e+02, atom= 401\n", + "Step= 265, Dmax= 2.4e-02 nm, Epot= -4.50704e+04 Fmax= 2.87728e+02, atom= 401\n", + "Step= 267, Dmax= 1.4e-02 nm, Epot= -4.50769e+04 Fmax= 6.95540e+01, atom= 401\n", + "Step= 268, Dmax= 1.7e-02 nm, Epot= -4.50817e+04 Fmax= 3.94582e+02, atom= 401\n", + "Step= 269, Dmax= 2.0e-02 nm, Epot= -4.50899e+04 Fmax= 1.51428e+02, atom= 401\n", + "Step= 271, Dmax= 1.2e-02 nm, Epot= -4.50936e+04 Fmax= 1.39840e+02, atom= 401\n", + "Step= 272, Dmax= 1.5e-02 nm, Epot= -4.50964e+04 Fmax= 2.34467e+02, atom= 401\n", + "Step= 273, Dmax= 1.8e-02 nm, Epot= -4.51001e+04 Fmax= 2.12492e+02, atom= 401\n", + "Step= 274, Dmax= 2.1e-02 nm, Epot= -4.51013e+04 Fmax= 3.27600e+02, atom= 401\n", + "Step= 275, Dmax= 2.5e-02 nm, Epot= -4.51044e+04 Fmax= 3.28185e+02, atom= 401\n", + "Step= 277, Dmax= 1.5e-02 nm, Epot= -4.51122e+04 Fmax= 5.82710e+01, atom= 1356\n", + "Step= 278, Dmax= 1.8e-02 nm, Epot= -4.51176e+04 Fmax= 4.44603e+02, atom= 401\n", + "Step= 279, Dmax= 2.2e-02 nm, Epot= -4.51267e+04 Fmax= 1.55786e+02, atom= 401\n", + "Step= 281, Dmax= 1.3e-02 nm, Epot= -4.51300e+04 Fmax= 1.53556e+02, atom= 401\n", + "Step= 282, Dmax= 1.6e-02 nm, Epot= -4.51323e+04 Fmax= 2.41408e+02, atom= 401\n", + "Step= 283, Dmax= 1.9e-02 nm, Epot= -4.51355e+04 Fmax= 2.34651e+02, atom= 401\n", + "Step= 284, Dmax= 2.3e-02 nm, Epot= -4.51362e+04 Fmax= 3.36909e+02, atom= 401\n", + "Step= 285, Dmax= 2.7e-02 nm, Epot= -4.51382e+04 Fmax= 3.67313e+02, atom= 401\n", + "Step= 287, Dmax= 1.6e-02 nm, Epot= -4.51473e+04 Fmax= 5.07336e+01, atom= 1356\n", + "Step= 288, Dmax= 2.0e-02 nm, Epot= -4.51541e+04 Fmax= 4.70797e+02, atom= 401\n", + "Step= 289, Dmax= 2.4e-02 nm, Epot= -4.51630e+04 Fmax= 1.77990e+02, atom= 401\n", + "Step= 291, Dmax= 1.4e-02 nm, Epot= -4.51662e+04 Fmax= 1.55265e+02, atom= 401\n", + "Step= 292, Dmax= 1.7e-02 nm, Epot= -4.51677e+04 Fmax= 2.64924e+02, atom= 401\n", + "Step= 293, Dmax= 2.0e-02 nm, Epot= -4.51709e+04 Fmax= 2.44923e+02, atom= 401\n", + "Step= 295, Dmax= 1.2e-02 nm, Epot= -4.51761e+04 Fmax= 5.67225e+01, atom= 401\n", + "Step= 296, Dmax= 1.5e-02 nm, Epot= -4.51807e+04 Fmax= 3.18966e+02, atom= 401\n", + "Step= 297, Dmax= 1.8e-02 nm, Epot= -4.51868e+04 Fmax= 1.26951e+02, atom= 401\n", + "Step= 299, Dmax= 1.1e-02 nm, Epot= -4.51898e+04 Fmax= 1.21747e+02, atom= 401\n", + "Step= 300, Dmax= 1.3e-02 nm, Epot= -4.51922e+04 Fmax= 1.86619e+02, atom= 401\n", + "Step= 301, Dmax= 1.5e-02 nm, Epot= -4.51950e+04 Fmax= 1.89933e+02, atom= 401\n", + "Step= 302, Dmax= 1.8e-02 nm, Epot= -4.51966e+04 Fmax= 2.53997e+02, atom= 401\n", + "Step= 303, Dmax= 2.2e-02 nm, Epot= -4.51982e+04 Fmax= 2.99486e+02, atom= 401\n", + "Step= 304, Dmax= 2.6e-02 nm, Epot= -4.51993e+04 Fmax= 3.39627e+02, atom= 401\n", + "Step= 306, Dmax= 1.6e-02 nm, Epot= -4.52081e+04 Fmax= 6.44718e+01, atom= 732\n", + "Step= 307, Dmax= 1.9e-02 nm, Epot= -4.52102e+04 Fmax= 3.54375e+02, atom= 732\n", + "Step= 308, Dmax= 2.3e-02 nm, Epot= -4.52168e+04 Fmax= 2.67085e+02, atom= 401\n", + "Step= 310, Dmax= 1.4e-02 nm, Epot= -4.52223e+04 Fmax= 7.35888e+01, atom= 401\n", + "Step= 311, Dmax= 1.6e-02 nm, Epot= -4.52252e+04 Fmax= 3.17462e+02, atom= 401\n", + "Step= 312, Dmax= 2.0e-02 nm, Epot= -4.52308e+04 Fmax= 1.48920e+02, atom= 401\n", + "Step= 314, Dmax= 1.2e-02 nm, Epot= -4.52339e+04 Fmax= 1.24568e+02, atom= 401\n", + "Step= 315, Dmax= 1.4e-02 nm, Epot= -4.52356e+04 Fmax= 2.10116e+02, atom= 401\n", + "Step= 316, Dmax= 1.7e-02 nm, Epot= -4.52386e+04 Fmax= 2.07917e+02, atom= 401\n", + "Step= 317, Dmax= 2.0e-02 nm, Epot= -4.52395e+04 Fmax= 2.72514e+02, atom= 401\n", + "Step= 318, Dmax= 2.4e-02 nm, Epot= -4.52402e+04 Fmax= 3.42851e+02, atom= 401\n", + "Step= 319, Dmax= 2.9e-02 nm, Epot= -4.52420e+04 Fmax= 3.49525e+02, atom= 401\n", + "Step= 321, Dmax= 1.8e-02 nm, Epot= -4.52519e+04 Fmax= 9.30597e+01, atom= 732\n", + "Step= 323, Dmax= 1.1e-02 nm, Epot= -4.52552e+04 Fmax= 1.14687e+02, atom= 1356\n", + "Step= 324, Dmax= 1.3e-02 nm, Epot= -4.52573e+04 Fmax= 1.87465e+02, atom= 401\n", + "Step= 325, Dmax= 1.5e-02 nm, Epot= -4.52605e+04 Fmax= 1.65437e+02, atom= 401\n", + "Step= 326, Dmax= 1.8e-02 nm, Epot= -4.52609e+04 Fmax= 2.77895e+02, atom= 401\n", + "Step= 327, Dmax= 2.2e-02 nm, Epot= -4.52649e+04 Fmax= 2.27756e+02, atom= 401\n", + "Step= 329, Dmax= 1.3e-02 nm, Epot= -4.52703e+04 Fmax= 8.33427e+01, atom= 732\n", + "Step= 330, Dmax= 1.6e-02 nm, Epot= -4.52715e+04 Fmax= 2.74829e+02, atom= 732\n", + "Step= 331, Dmax= 1.9e-02 nm, Epot= -4.52768e+04 Fmax= 1.80904e+02, atom= 1356\n", + "Step= 333, Dmax= 1.1e-02 nm, Epot= -4.52807e+04 Fmax= 8.10176e+01, atom= 4016\n", + "Step= 334, Dmax= 1.4e-02 nm, Epot= -4.52828e+04 Fmax= 2.32433e+02, atom= 401\n", + "Step= 335, Dmax= 1.6e-02 nm, Epot= -4.52872e+04 Fmax= 1.43260e+02, atom= 1356\n", + "Step= 337, Dmax= 9.8e-03 nm, Epot= -4.52905e+04 Fmax= 7.93137e+01, atom= 732\n", + "Step= 338, Dmax= 1.2e-02 nm, Epot= -4.52927e+04 Fmax= 1.94381e+02, atom= 1356\n", + "Step= 339, Dmax= 1.4e-02 nm, Epot= -4.52964e+04 Fmax= 1.33096e+02, atom= 1356\n", + "Step= 340, Dmax= 1.7e-02 nm, Epot= -4.52966e+04 Fmax= 2.68275e+02, atom= 1356\n", + "Step= 341, Dmax= 2.0e-02 nm, Epot= -4.53009e+04 Fmax= 2.00702e+02, atom= 1356\n", + "Step= 343, Dmax= 1.2e-02 nm, Epot= -4.53055e+04 Fmax= 7.73948e+01, atom= 401\n", + "Step= 344, Dmax= 1.5e-02 nm, Epot= -4.53070e+04 Fmax= 2.50722e+02, atom= 401\n", + "Step= 345, Dmax= 1.8e-02 nm, Epot= -4.53119e+04 Fmax= 1.53401e+02, atom= 1356\n", + "Step= 347, Dmax= 1.1e-02 nm, Epot= -4.53153e+04 Fmax= 8.46940e+01, atom= 7326\n", + "Step= 348, Dmax= 1.3e-02 nm, Epot= -4.53172e+04 Fmax= 2.01191e+02, atom= 732\n", + "Step= 349, Dmax= 1.5e-02 nm, Epot= -4.53208e+04 Fmax= 1.40161e+02, atom= 1356\n", + "Step= 351, Dmax= 9.1e-03 nm, Epot= -4.53241e+04 Fmax= 5.95074e+01, atom= 401\n", + "Step= 352, Dmax= 1.1e-02 nm, Epot= -4.53266e+04 Fmax= 1.87251e+02, atom= 1356\n", + "Step= 353, Dmax= 1.3e-02 nm, Epot= -4.53306e+04 Fmax= 1.13401e+02, atom= 1356\n", + "Step= 354, Dmax= 1.6e-02 nm, Epot= -4.53308e+04 Fmax= 2.37663e+02, atom= 1356\n", + "Step= 355, Dmax= 1.9e-02 nm, Epot= -4.53347e+04 Fmax= 1.91627e+02, atom= 1356\n", + "Step= 357, Dmax= 1.1e-02 nm, Epot= -4.53392e+04 Fmax= 6.85218e+01, atom= 7326\n", + "Step= 358, Dmax= 1.4e-02 nm, Epot= -4.53414e+04 Fmax= 2.28151e+02, atom= 732\n", + "Step= 359, Dmax= 1.6e-02 nm, Epot= -4.53455e+04 Fmax= 1.32929e+02, atom= 732\n", + "Step= 361, Dmax= 9.8e-03 nm, Epot= -4.53484e+04 Fmax= 7.51858e+01, atom= 732\n", + "Step= 362, Dmax= 1.2e-02 nm, Epot= -4.53500e+04 Fmax= 1.84048e+02, atom= 732\n", + "Step= 363, Dmax= 1.4e-02 nm, Epot= -4.53536e+04 Fmax= 1.32221e+02, atom= 732\n", + "Step= 365, Dmax= 8.4e-03 nm, Epot= -4.53566e+04 Fmax= 5.64467e+01, atom= 732\n", + "Step= 366, Dmax= 1.0e-02 nm, Epot= -4.53593e+04 Fmax= 1.64438e+02, atom= 732\n", + "Step= 367, Dmax= 1.2e-02 nm, Epot= -4.53625e+04 Fmax= 1.01697e+02, atom= 732\n", + "Step= 368, Dmax= 1.5e-02 nm, Epot= -4.53629e+04 Fmax= 2.30214e+02, atom= 732\n", + "Step= 369, Dmax= 1.7e-02 nm, Epot= -4.53669e+04 Fmax= 1.52216e+02, atom= 732\n", + "Step= 371, Dmax= 1.0e-02 nm, Epot= -4.53701e+04 Fmax= 6.64692e+01, atom= 732\n", + "Step= 372, Dmax= 1.3e-02 nm, Epot= -4.53705e+04 Fmax= 2.16511e+02, atom= 732\n", + "Step= 373, Dmax= 1.5e-02 nm, Epot= -4.53755e+04 Fmax= 1.22384e+02, atom= 732\n", + "Step= 375, Dmax= 9.1e-03 nm, Epot= -4.53782e+04 Fmax= 7.43448e+01, atom= 732\n", + "Step= 376, Dmax= 1.1e-02 nm, Epot= -4.53798e+04 Fmax= 1.61537e+02, atom= 732\n", + "Step= 377, Dmax= 1.3e-02 nm, Epot= -4.53827e+04 Fmax= 1.20142e+02, atom= 732\n", + "Step= 379, Dmax= 7.8e-03 nm, Epot= -4.53855e+04 Fmax= 4.46628e+01, atom= 732\n", + "Step= 380, Dmax= 9.4e-03 nm, Epot= -4.53873e+04 Fmax= 1.63830e+02, atom= 732\n", + "Step= 381, Dmax= 1.1e-02 nm, Epot= -4.53914e+04 Fmax= 8.44229e+01, atom= 732\n", + "Step= 383, Dmax= 6.8e-03 nm, Epot= -4.53937e+04 Fmax= 6.03527e+01, atom= 732\n", + "Step= 384, Dmax= 8.1e-03 nm, Epot= -4.53953e+04 Fmax= 1.14338e+02, atom= 732\n", + "Step= 385, Dmax= 9.7e-03 nm, Epot= -4.53976e+04 Fmax= 9.84215e+01, atom= 1264\n", + "Step= 386, Dmax= 1.2e-02 nm, Epot= -4.53977e+04 Fmax= 1.64252e+02, atom= 1264\n", + "Step= 387, Dmax= 1.4e-02 nm, Epot= -4.54000e+04 Fmax= 1.49182e+02, atom= 787\n", + "Step= 389, Dmax= 8.4e-03 nm, Epot= -4.54049e+04 Fmax= 3.60901e+01, atom= 718\n", + "Step= 390, Dmax= 1.0e-02 nm, Epot= -4.54064e+04 Fmax= 1.66410e+02, atom= 718\n", + "Step= 391, Dmax= 1.2e-02 nm, Epot= -4.54110e+04 Fmax= 1.05040e+02, atom= 1264\n", + "Step= 393, Dmax= 7.3e-03 nm, Epot= -4.54139e+04 Fmax= 6.61495e+01, atom= 1156\n", + "Step= 394, Dmax= 8.7e-03 nm, Epot= -4.54148e+04 Fmax= 1.47879e+02, atom= 1156\n", + "Step= 395, Dmax= 1.0e-02 nm, Epot= -4.54178e+04 Fmax= 1.02769e+02, atom= 1156\n", + "Step= 396, Dmax= 1.3e-02 nm, Epot= -4.54180e+04 Fmax= 2.06505e+02, atom= 1156\n", + "Step= 397, Dmax= 1.5e-02 nm, Epot= -4.54212e+04 Fmax= 1.53777e+02, atom= 1156\n", + "Step= 399, Dmax= 9.0e-03 nm, Epot= -4.54244e+04 Fmax= 5.19430e+01, atom= 1156\n", + "Step= 400, Dmax= 1.1e-02 nm, Epot= -4.54263e+04 Fmax= 2.09038e+02, atom= 1156\n", + "Step= 401, Dmax= 1.3e-02 nm, Epot= -4.54300e+04 Fmax= 1.01438e+02, atom= 1156\n", + "Step= 402, Dmax= 1.6e-02 nm, Epot= -4.54301e+04 Fmax= 2.62119e+02, atom= 1156\n", + "Step= 403, Dmax= 1.9e-02 nm, Epot= -4.54338e+04 Fmax= 1.79294e+02, atom= 1156\n", + "Step= 405, Dmax= 1.1e-02 nm, Epot= -4.54364e+04 Fmax= 8.25895e+01, atom= 1156\n", + "Step= 406, Dmax= 1.4e-02 nm, Epot= -4.54373e+04 Fmax= 2.61566e+02, atom= 1156\n", + "Step= 407, Dmax= 1.6e-02 nm, Epot= -4.54407e+04 Fmax= 1.34431e+02, atom= 1156\n", + "Step= 409, Dmax= 9.7e-03 nm, Epot= -4.54428e+04 Fmax= 8.56312e+01, atom= 1156\n", + "Step= 410, Dmax= 1.2e-02 nm, Epot= -4.54443e+04 Fmax= 1.86190e+02, atom= 1156\n", + "Step= 411, Dmax= 1.4e-02 nm, Epot= -4.54467e+04 Fmax= 1.41469e+02, atom= 1156\n", + "Step= 412, Dmax= 1.7e-02 nm, Epot= -4.54473e+04 Fmax= 2.46066e+02, atom= 1156\n", + "Step= 413, Dmax= 2.0e-02 nm, Epot= -4.54496e+04 Fmax= 2.26702e+02, atom= 1156\n", + "Step= 415, Dmax= 1.2e-02 nm, Epot= -4.54528e+04 Fmax= 6.13745e+01, atom= 1066\n", + "Step= 416, Dmax= 1.5e-02 nm, Epot= -4.54545e+04 Fmax= 3.11539e+02, atom= 1156\n", + "Step= 417, Dmax= 1.7e-02 nm, Epot= -4.54584e+04 Fmax= 1.31022e+02, atom= 1156\n", + "Step= 419, Dmax= 1.0e-02 nm, Epot= -4.54604e+04 Fmax= 1.03603e+02, atom= 1156\n", + "Step= 420, Dmax= 1.3e-02 nm, Epot= -4.54619e+04 Fmax= 1.85451e+02, atom= 1156\n", + "Step= 421, Dmax= 1.5e-02 nm, Epot= -4.54640e+04 Fmax= 1.63973e+02, atom= 1156\n", + "Step= 422, Dmax= 1.8e-02 nm, Epot= -4.54647e+04 Fmax= 2.48883e+02, atom= 1156\n", + "Step= 423, Dmax= 2.2e-02 nm, Epot= -4.54666e+04 Fmax= 2.56839e+02, atom= 1156\n", + "Step= 425, Dmax= 1.3e-02 nm, Epot= -4.54703e+04 Fmax= 5.82463e+01, atom= 1066\n", + "Step= 426, Dmax= 1.6e-02 nm, Epot= -4.54726e+04 Fmax= 3.14469e+02, atom= 1156\n", + "Step= 427, Dmax= 1.9e-02 nm, Epot= -4.54763e+04 Fmax= 1.59195e+02, atom= 1156\n", + "Step= 429, Dmax= 1.1e-02 nm, Epot= -4.54786e+04 Fmax= 8.89682e+01, atom= 1156\n", + "Step= 430, Dmax= 1.3e-02 nm, Epot= -4.54799e+04 Fmax= 2.22102e+02, atom= 1156\n", + "Step= 431, Dmax= 1.6e-02 nm, Epot= -4.54828e+04 Fmax= 1.50545e+02, atom= 1156\n", + "Step= 433, Dmax= 9.7e-03 nm, Epot= -4.54849e+04 Fmax= 7.03927e+01, atom= 1156\n", + "Step= 434, Dmax= 1.2e-02 nm, Epot= -4.54869e+04 Fmax= 2.13873e+02, atom= 1156\n", + "Step= 435, Dmax= 1.4e-02 nm, Epot= -4.54895e+04 Fmax= 1.15643e+02, atom= 1156\n", + "Step= 436, Dmax= 1.7e-02 nm, Epot= -4.54900e+04 Fmax= 2.96026e+02, atom= 1156\n", + "Step= 437, Dmax= 2.0e-02 nm, Epot= -4.54933e+04 Fmax= 1.75966e+02, atom= 1156\n", + "Step= 439, Dmax= 1.2e-02 nm, Epot= -4.54960e+04 Fmax= 8.59731e+01, atom= 1156\n", + "Step= 440, Dmax= 1.4e-02 nm, Epot= -4.54972e+04 Fmax= 2.49303e+02, atom= 1156\n", + "Step= 441, Dmax= 1.7e-02 nm, Epot= -4.55007e+04 Fmax= 1.49656e+02, atom= 1156\n", + "Step= 443, Dmax= 1.0e-02 nm, Epot= -4.55029e+04 Fmax= 8.37383e+01, atom= 1156\n", + "Step= 444, Dmax= 1.3e-02 nm, Epot= -4.55046e+04 Fmax= 2.16624e+02, atom= 1156\n", + "Step= 445, Dmax= 1.5e-02 nm, Epot= -4.55072e+04 Fmax= 1.30897e+02, atom= 1156\n", + "Step= 446, Dmax= 1.8e-02 nm, Epot= -4.55076e+04 Fmax= 3.03976e+02, atom= 1156\n", + "Step= 447, Dmax= 2.2e-02 nm, Epot= -4.55108e+04 Fmax= 1.94901e+02, atom= 1156\n", + "Step= 449, Dmax= 1.3e-02 nm, Epot= -4.55139e+04 Fmax= 8.18339e+01, atom= 1156\n", + "Step= 450, Dmax= 1.6e-02 nm, Epot= -4.55150e+04 Fmax= 2.81635e+02, atom= 1156\n", + "Step= 451, Dmax= 1.9e-02 nm, Epot= -4.55191e+04 Fmax= 1.46740e+02, atom= 1156\n", + "Step= 453, Dmax= 1.1e-02 nm, Epot= -4.55213e+04 Fmax= 9.88467e+01, atom= 1156\n", + "Step= 454, Dmax= 1.3e-02 nm, Epot= -4.55229e+04 Fmax= 2.17986e+02, atom= 1156\n", + "Step= 455, Dmax= 1.6e-02 nm, Epot= -4.55255e+04 Fmax= 1.48312e+02, atom= 1156\n", + "Step= 456, Dmax= 1.9e-02 nm, Epot= -4.55257e+04 Fmax= 3.11856e+02, atom= 1156\n", + "Step= 457, Dmax= 2.3e-02 nm, Epot= -4.55288e+04 Fmax= 2.14631e+02, atom= 1156\n", + "Step= 459, Dmax= 1.4e-02 nm, Epot= -4.55323e+04 Fmax= 7.71938e+01, atom= 1156\n", + "Step= 460, Dmax= 1.7e-02 nm, Epot= -4.55330e+04 Fmax= 3.21334e+02, atom= 1156\n", + "Step= 461, Dmax= 2.0e-02 nm, Epot= -4.55381e+04 Fmax= 1.41615e+02, atom= 1156\n", + "Step= 463, Dmax= 1.2e-02 nm, Epot= -4.55403e+04 Fmax= 1.15698e+02, atom= 1156\n", + "Step= 464, Dmax= 1.4e-02 nm, Epot= -4.55418e+04 Fmax= 2.17832e+02, atom= 1156\n", + "Step= 465, Dmax= 1.7e-02 nm, Epot= -4.55442e+04 Fmax= 1.67154e+02, atom= 1156\n", + "Step= 466, Dmax= 2.1e-02 nm, Epot= -4.55444e+04 Fmax= 3.17514e+02, atom= 1156\n", + "Step= 467, Dmax= 2.5e-02 nm, Epot= -4.55473e+04 Fmax= 2.36436e+02, atom= 1156\n", + "Step= 469, Dmax= 1.5e-02 nm, Epot= -4.55513e+04 Fmax= 7.12272e+01, atom= 1156\n", + "Step= 470, Dmax= 1.8e-02 nm, Epot= -4.55515e+04 Fmax= 3.70785e+02, atom= 1156\n", + "Step= 471, Dmax= 2.2e-02 nm, Epot= -4.55580e+04 Fmax= 1.35358e+02, atom= 1156\n", + "Step= 473, Dmax= 1.3e-02 nm, Epot= -4.55602e+04 Fmax= 1.33076e+02, atom= 1156\n", + "Step= 474, Dmax= 1.6e-02 nm, Epot= -4.55617e+04 Fmax= 2.16578e+02, atom= 1156\n", + "Step= 475, Dmax= 1.9e-02 nm, Epot= -4.55639e+04 Fmax= 1.86607e+02, atom= 1156\n", + "Step= 476, Dmax= 2.2e-02 nm, Epot= -4.55641e+04 Fmax= 3.24494e+02, atom= 1156\n", + "Step= 477, Dmax= 2.7e-02 nm, Epot= -4.55667e+04 Fmax= 2.59519e+02, atom= 1156\n", + "Step= 479, Dmax= 1.6e-02 nm, Epot= -4.55715e+04 Fmax= 6.55095e+01, atom= 1156\n", + "Step= 481, Dmax= 9.7e-03 nm, Epot= -4.55741e+04 Fmax= 1.50405e+02, atom= 1156\n", + "Step= 482, Dmax= 1.2e-02 nm, Epot= -4.55766e+04 Fmax= 1.03609e+02, atom= 1156\n", + "Step= 483, Dmax= 1.4e-02 nm, Epot= -4.55781e+04 Fmax= 1.92464e+02, atom= 1156\n", + "Step= 484, Dmax= 1.7e-02 nm, Epot= -4.55806e+04 Fmax= 1.70362e+02, atom= 1156\n", + "Step= 485, Dmax= 2.0e-02 nm, Epot= -4.55808e+04 Fmax= 2.57242e+02, atom= 1156\n", + "Step= 486, Dmax= 2.4e-02 nm, Epot= -4.55825e+04 Fmax= 2.66114e+02, atom= 1156\n", + "Step= 488, Dmax= 1.4e-02 nm, Epot= -4.55879e+04 Fmax= 6.06032e+01, atom= 1066\n", + "Step= 489, Dmax= 1.7e-02 nm, Epot= -4.55881e+04 Fmax= 3.13496e+02, atom= 1156\n", + "Step= 490, Dmax= 2.1e-02 nm, Epot= -4.55935e+04 Fmax= 1.78824e+02, atom= 1156\n", + "Step= 492, Dmax= 1.2e-02 nm, Epot= -4.55970e+04 Fmax= 8.06860e+01, atom= 1129\n", + "Step= 494, Dmax= 7.5e-03 nm, Epot= -4.55990e+04 Fmax= 9.39491e+01, atom= 1129\n", + "Step= 495, Dmax= 9.0e-03 nm, Epot= -4.56008e+04 Fmax= 1.15327e+02, atom= 1129\n", + "Step= 496, Dmax= 1.1e-02 nm, Epot= -4.56026e+04 Fmax= 1.33503e+02, atom= 1129\n", + "Step= 497, Dmax= 1.3e-02 nm, Epot= -4.56041e+04 Fmax= 1.68267e+02, atom= 1129\n", + "Step= 498, Dmax= 1.6e-02 nm, Epot= -4.56056e+04 Fmax= 1.89476e+02, atom= 1129\n", + "Step= 499, Dmax= 1.9e-02 nm, Epot= -4.56064e+04 Fmax= 2.45543e+02, atom= 1129\n", + "Step= 500, Dmax= 2.2e-02 nm, Epot= -4.56076e+04 Fmax= 2.67980e+02, atom= 1129\n", + "Step= 502, Dmax= 1.3e-02 nm, Epot= -4.56126e+04 Fmax= 4.69913e+01, atom= 9499\n", + "Step= 503, Dmax= 1.6e-02 nm, Epot= -4.56147e+04 Fmax= 3.20608e+02, atom= 949\n", + "Step= 504, Dmax= 1.9e-02 nm, Epot= -4.56193e+04 Fmax= 1.80850e+02, atom= 1129\n", + "Step= 506, Dmax= 1.2e-02 nm, Epot= -4.56217e+04 Fmax= 7.40528e+01, atom= 1129\n", + "Step= 507, Dmax= 1.4e-02 nm, Epot= -4.56220e+04 Fmax= 2.82158e+02, atom= 1129\n", + "Step= 508, Dmax= 1.7e-02 nm, Epot= -4.56260e+04 Fmax= 1.16116e+02, atom= 1129\n", + "Step= 510, Dmax= 1.0e-02 nm, Epot= -4.56277e+04 Fmax= 1.03945e+02, atom= 1129\n", + "Step= 511, Dmax= 1.2e-02 nm, Epot= -4.56289e+04 Fmax= 1.71334e+02, atom= 1129\n", + "Step= 512, Dmax= 1.4e-02 nm, Epot= -4.56306e+04 Fmax= 1.61667e+02, atom= 1129\n", + "Step= 513, Dmax= 1.7e-02 nm, Epot= -4.56310e+04 Fmax= 2.34953e+02, atom= 1129\n", + "Step= 514, Dmax= 2.1e-02 nm, Epot= -4.56324e+04 Fmax= 2.43803e+02, atom= 1129\n", + "Step= 516, Dmax= 1.2e-02 nm, Epot= -4.56362e+04 Fmax= 4.91039e+01, atom= 1287\n", + "Step= 517, Dmax= 1.5e-02 nm, Epot= -4.56380e+04 Fmax= 3.06609e+02, atom= 1129\n", + "Step= 518, Dmax= 1.8e-02 nm, Epot= -4.56418e+04 Fmax= 1.35994e+02, atom= 1129\n", + "Step= 520, Dmax= 1.1e-02 nm, Epot= -4.56436e+04 Fmax= 9.97900e+01, atom= 1129\n", + "Step= 521, Dmax= 1.3e-02 nm, Epot= -4.56442e+04 Fmax= 1.97176e+02, atom= 1129\n", + "Step= 522, Dmax= 1.6e-02 nm, Epot= -4.56463e+04 Fmax= 1.58407e+02, atom= 1129\n", + "Step= 524, Dmax= 9.3e-03 nm, Epot= -4.56484e+04 Fmax= 5.35071e+01, atom= 1129\n", + "Step= 525, Dmax= 1.1e-02 nm, Epot= -4.56500e+04 Fmax= 2.12661e+02, atom= 1129\n", + "Step= 526, Dmax= 1.3e-02 nm, Epot= -4.56525e+04 Fmax= 9.93462e+01, atom= 1129\n", + "Step= 528, Dmax= 8.0e-03 nm, Epot= -4.56540e+04 Fmax= 7.90839e+01, atom= 1129\n", + "Step= 529, Dmax= 9.6e-03 nm, Epot= -4.56553e+04 Fmax= 1.39025e+02, atom= 1129\n", + "Step= 530, Dmax= 1.2e-02 nm, Epot= -4.56568e+04 Fmax= 1.25581e+02, atom= 1129\n", + "Step= 531, Dmax= 1.4e-02 nm, Epot= -4.56576e+04 Fmax= 1.88156e+02, atom= 1129\n", + "Step= 532, Dmax= 1.7e-02 nm, Epot= -4.56589e+04 Fmax= 1.92519e+02, atom= 1129\n", + "Step= 533, Dmax= 2.0e-02 nm, Epot= -4.56589e+04 Fmax= 2.58456e+02, atom= 1129\n", + "Step= 534, Dmax= 2.4e-02 nm, Epot= -4.56596e+04 Fmax= 2.89339e+02, atom= 1129\n", + "Step= 536, Dmax= 1.4e-02 nm, Epot= -4.56646e+04 Fmax= 5.21205e+01, atom= 1287\n", + "Step= 537, Dmax= 1.7e-02 nm, Epot= -4.56658e+04 Fmax= 3.31745e+02, atom= 1287\n", + "Step= 538, Dmax= 2.1e-02 nm, Epot= -4.56694e+04 Fmax= 1.70816e+02, atom= 1129\n", + "Step= 540, Dmax= 1.2e-02 nm, Epot= -4.56715e+04 Fmax= 9.49721e+01, atom= 1129\n", + "Step= 542, Dmax= 7.5e-03 nm, Epot= -4.56730e+04 Fmax= 7.46838e+01, atom= 1129\n", + "Step= 543, Dmax= 9.0e-03 nm, Epot= -4.56743e+04 Fmax= 1.26244e+02, atom= 1129\n", + "Step= 544, Dmax= 1.1e-02 nm, Epot= -4.56757e+04 Fmax= 1.13140e+02, atom= 1129\n", + "Step= 545, Dmax= 1.3e-02 nm, Epot= -4.56765e+04 Fmax= 1.79888e+02, atom= 1129\n", + "Step= 546, Dmax= 1.5e-02 nm, Epot= -4.56780e+04 Fmax= 1.64443e+02, atom= 1129\n", + "Step= 548, Dmax= 9.3e-03 nm, Epot= -4.56802e+04 Fmax= 3.81567e+01, atom= 1129\n", + "Step= 549, Dmax= 1.1e-02 nm, Epot= -4.56819e+04 Fmax= 2.28315e+02, atom= 1129\n", + "Step= 550, Dmax= 1.3e-02 nm, Epot= -4.56853e+04 Fmax= 8.72442e+01, atom= 1129\n", + "Step= 552, Dmax= 8.0e-03 nm, Epot= -4.56866e+04 Fmax= 8.59273e+01, atom= 1129\n", + "Step= 553, Dmax= 9.6e-03 nm, Epot= -4.56878e+04 Fmax= 1.30850e+02, atom= 1129\n", + "Step= 554, Dmax= 1.2e-02 nm, Epot= -4.56892e+04 Fmax= 1.23501e+02, atom= 1129\n", + "Step= 555, Dmax= 1.4e-02 nm, Epot= -4.56898e+04 Fmax= 1.89320e+02, atom= 1129\n", + "Step= 556, Dmax= 1.7e-02 nm, Epot= -4.56912e+04 Fmax= 1.77067e+02, atom= 1129\n", + "Step= 558, Dmax= 1.0e-02 nm, Epot= -4.56938e+04 Fmax= 3.85959e+01, atom= 1129\n", + "Step= 559, Dmax= 1.2e-02 nm, Epot= -4.56948e+04 Fmax= 2.50446e+02, atom= 1129\n", + "Step= 560, Dmax= 1.4e-02 nm, Epot= -4.56990e+04 Fmax= 8.93189e+01, atom= 1129\n", + "Step= 562, Dmax= 8.6e-03 nm, Epot= -4.57003e+04 Fmax= 9.35923e+01, atom= 1129\n", + "Step= 563, Dmax= 1.0e-02 nm, Epot= -4.57014e+04 Fmax= 1.36115e+02, atom= 1129\n", + "Step= 564, Dmax= 1.2e-02 nm, Epot= -4.57026e+04 Fmax= 1.34002e+02, atom= 1129\n", + "Step= 565, Dmax= 1.5e-02 nm, Epot= -4.57029e+04 Fmax= 1.97913e+02, atom= 1129\n", + "Step= 566, Dmax= 1.8e-02 nm, Epot= -4.57041e+04 Fmax= 1.91189e+02, atom= 1129\n", + "Step= 568, Dmax= 1.1e-02 nm, Epot= -4.57075e+04 Fmax= 3.80733e+01, atom= 9499\n", + "Step= 570, Dmax= 6.4e-03 nm, Epot= -4.57090e+04 Fmax= 1.05286e+02, atom= 1129\n", + "Step= 571, Dmax= 7.7e-03 nm, Epot= -4.57107e+04 Fmax= 6.82824e+01, atom= 1129\n", + "Step= 572, Dmax= 9.3e-03 nm, Epot= -4.57111e+04 Fmax= 1.30810e+02, atom= 1129\n", + "Step= 573, Dmax= 1.1e-02 nm, Epot= -4.57126e+04 Fmax= 1.24592e+02, atom= 626\n", + "Step= 575, Dmax= 6.7e-03 nm, Epot= -4.57151e+04 Fmax= 2.88645e+01, atom= 626\n", + "Step= 576, Dmax= 8.0e-03 nm, Epot= -4.57165e+04 Fmax= 1.74019e+02, atom= 626\n", + "Step= 577, Dmax= 9.6e-03 nm, Epot= -4.57198e+04 Fmax= 5.87299e+01, atom= 626\n", + "Step= 579, Dmax= 5.8e-03 nm, Epot= -4.57210e+04 Fmax= 7.44324e+01, atom= 626\n", + "Step= 580, Dmax= 6.9e-03 nm, Epot= -4.57222e+04 Fmax= 8.57592e+01, atom= 626\n", + "Step= 581, Dmax= 8.3e-03 nm, Epot= -4.57233e+04 Fmax= 1.07498e+02, atom= 626\n", + "Step= 582, Dmax= 1.0e-02 nm, Epot= -4.57243e+04 Fmax= 1.24789e+02, atom= 626\n", + "Step= 583, Dmax= 1.2e-02 nm, Epot= -4.57251e+04 Fmax= 1.53355e+02, atom= 626\n", + "Step= 584, Dmax= 1.4e-02 nm, Epot= -4.57257e+04 Fmax= 1.83535e+02, atom= 626\n", + "Step= 585, Dmax= 1.7e-02 nm, Epot= -4.57261e+04 Fmax= 2.16522e+02, atom= 626\n", + "Step= 587, Dmax= 1.0e-02 nm, Epot= -4.57302e+04 Fmax= 3.34683e+01, atom= 111\n", + "Step= 588, Dmax= 1.2e-02 nm, Epot= -4.57319e+04 Fmax= 2.23706e+02, atom= 626\n", + "Step= 589, Dmax= 1.5e-02 nm, Epot= -4.57349e+04 Fmax= 1.57227e+02, atom= 626\n", + "Step= 591, Dmax= 8.9e-03 nm, Epot= -4.57371e+04 Fmax= 4.69325e+01, atom= 339\n", + "Step= 592, Dmax= 1.1e-02 nm, Epot= -4.57375e+04 Fmax= 2.13229e+02, atom= 626\n", + "Step= 593, Dmax= 1.3e-02 nm, Epot= -4.57408e+04 Fmax= 9.23533e+01, atom= 626\n", + "Step= 595, Dmax= 7.7e-03 nm, Epot= -4.57420e+04 Fmax= 7.89265e+01, atom= 626\n", + "Step= 596, Dmax= 9.3e-03 nm, Epot= -4.57428e+04 Fmax= 1.38552e+02, atom= 626\n", + "Step= 597, Dmax= 1.1e-02 nm, Epot= -4.57442e+04 Fmax= 1.20676e+02, atom= 626\n", + "Step= 598, Dmax= 1.3e-02 nm, Epot= -4.57443e+04 Fmax= 1.90618e+02, atom= 626\n", + "Step= 599, Dmax= 1.6e-02 nm, Epot= -4.57455e+04 Fmax= 1.85581e+02, atom= 626\n", + "Step= 601, Dmax= 9.6e-03 nm, Epot= -4.57485e+04 Fmax= 3.84797e+01, atom= 339\n", + "Step= 602, Dmax= 1.2e-02 nm, Epot= -4.57498e+04 Fmax= 2.27593e+02, atom= 626\n", + "Step= 603, Dmax= 1.4e-02 nm, Epot= -4.57530e+04 Fmax= 1.00841e+02, atom= 626\n", + "Step= 605, Dmax= 8.3e-03 nm, Epot= -4.57542e+04 Fmax= 8.62654e+01, atom= 626\n", + "Step= 606, Dmax= 1.0e-02 nm, Epot= -4.57549e+04 Fmax= 1.46401e+02, atom= 626\n", + "Step= 607, Dmax= 1.2e-02 nm, Epot= -4.57562e+04 Fmax= 1.32638e+02, atom= 626\n", + "Step= 608, Dmax= 1.4e-02 nm, Epot= -4.57563e+04 Fmax= 2.01107e+02, atom= 626\n", + "Step= 609, Dmax= 1.7e-02 nm, Epot= -4.57573e+04 Fmax= 2.04194e+02, atom= 626\n", + "Step= 611, Dmax= 1.0e-02 nm, Epot= -4.57607e+04 Fmax= 3.78875e+01, atom= 339\n", + "Step= 612, Dmax= 1.2e-02 nm, Epot= -4.57621e+04 Fmax= 2.42805e+02, atom= 626\n", + "Step= 613, Dmax= 1.5e-02 nm, Epot= -4.57653e+04 Fmax= 1.11611e+02, atom= 626\n", + "Step= 615, Dmax= 8.9e-03 nm, Epot= -4.57666e+04 Fmax= 8.98677e+01, atom= 626\n", + "Step= 616, Dmax= 1.1e-02 nm, Epot= -4.57671e+04 Fmax= 1.60285e+02, atom= 626\n", + "Step= 617, Dmax= 1.3e-02 nm, Epot= -4.57685e+04 Fmax= 1.40252e+02, atom= 626\n", + "Step= 619, Dmax= 7.7e-03 nm, Epot= -4.57705e+04 Fmax= 3.85007e+01, atom= 626\n", + "Step= 620, Dmax= 9.2e-03 nm, Epot= -4.57720e+04 Fmax= 1.75561e+02, atom= 626\n", + "Step= 621, Dmax= 1.1e-02 nm, Epot= -4.57742e+04 Fmax= 8.31898e+01, atom= 626\n", + "Step= 623, Dmax= 6.7e-03 nm, Epot= -4.57754e+04 Fmax= 6.76687e+01, atom= 626\n", + "Step= 624, Dmax= 8.0e-03 nm, Epot= -4.57764e+04 Fmax= 1.18686e+02, atom= 626\n", + "Step= 625, Dmax= 9.6e-03 nm, Epot= -4.57776e+04 Fmax= 1.04747e+02, atom= 626\n", + "Step= 626, Dmax= 1.2e-02 nm, Epot= -4.57781e+04 Fmax= 1.62329e+02, atom= 626\n", + "Step= 627, Dmax= 1.4e-02 nm, Epot= -4.57792e+04 Fmax= 1.61684e+02, atom= 626\n", + "Step= 629, Dmax= 8.3e-03 nm, Epot= -4.57815e+04 Fmax= 3.11100e+01, atom= 626\n", + "Step= 630, Dmax= 9.9e-03 nm, Epot= -4.57835e+04 Fmax= 2.00061e+02, atom= 626\n", + "Step= 631, Dmax= 1.2e-02 nm, Epot= -4.57861e+04 Fmax= 8.06966e+01, atom= 626\n", + "Step= 633, Dmax= 7.2e-03 nm, Epot= -4.57872e+04 Fmax= 8.20879e+01, atom= 626\n", + "Step= 634, Dmax= 8.6e-03 nm, Epot= -4.57881e+04 Fmax= 1.16511e+02, atom= 626\n", + "Step= 635, Dmax= 1.0e-02 nm, Epot= -4.57891e+04 Fmax= 1.23377e+02, atom= 626\n", + "Step= 636, Dmax= 1.2e-02 nm, Epot= -4.57897e+04 Fmax= 1.62122e+02, atom= 626\n", + "Step= 637, Dmax= 1.5e-02 nm, Epot= -4.57903e+04 Fmax= 1.86355e+02, atom= 626\n", + "Step= 638, Dmax= 1.8e-02 nm, Epot= -4.57905e+04 Fmax= 2.24158e+02, atom= 626\n", + "Step= 640, Dmax= 1.1e-02 nm, Epot= -4.57942e+04 Fmax= 3.34035e+01, atom= 111\n", + "Step= 641, Dmax= 1.3e-02 nm, Epot= -4.57957e+04 Fmax= 2.23691e+02, atom= 626\n", + "Step= 642, Dmax= 1.5e-02 nm, Epot= -4.57982e+04 Fmax= 1.73777e+02, atom= 626\n", + "Step= 644, Dmax= 9.2e-03 nm, Epot= -4.58004e+04 Fmax= 4.01915e+01, atom= 339\n", + "Step= 645, Dmax= 1.1e-02 nm, Epot= -4.58010e+04 Fmax= 2.16701e+02, atom= 626\n", + "Step= 646, Dmax= 1.3e-02 nm, Epot= -4.58039e+04 Fmax= 9.80511e+01, atom= 626\n", + "Step= 648, Dmax= 8.0e-03 nm, Epot= -4.58050e+04 Fmax= 7.75466e+01, atom= 626\n", + "Step= 649, Dmax= 9.6e-03 nm, Epot= -4.58056e+04 Fmax= 1.45271e+02, atom= 626\n", + "Step= 650, Dmax= 1.1e-02 nm, Epot= -4.58069e+04 Fmax= 1.21950e+02, atom= 626\n", + "Step= 652, Dmax= 6.9e-03 nm, Epot= -4.58084e+04 Fmax= 3.68743e+01, atom= 626\n", + "Step= 653, Dmax= 8.3e-03 nm, Epot= -4.58097e+04 Fmax= 1.53413e+02, atom= 626\n", + "Step= 654, Dmax= 9.9e-03 nm, Epot= -4.58115e+04 Fmax= 7.53789e+01, atom= 626\n", + "Step= 656, Dmax= 6.0e-03 nm, Epot= -4.58125e+04 Fmax= 5.92159e+01, atom= 626\n", + "Step= 657, Dmax= 7.1e-03 nm, Epot= -4.58134e+04 Fmax= 1.05945e+02, atom= 626\n", + "Step= 658, Dmax= 8.6e-03 nm, Epot= -4.58144e+04 Fmax= 9.28509e+01, atom= 626\n", + "Step= 659, Dmax= 1.0e-02 nm, Epot= -4.58149e+04 Fmax= 1.43778e+02, atom= 626\n", + "Step= 660, Dmax= 1.2e-02 nm, Epot= -4.58158e+04 Fmax= 1.44076e+02, atom= 626\n", + "Step= 661, Dmax= 1.5e-02 nm, Epot= -4.58159e+04 Fmax= 1.96017e+02, atom= 626\n", + "Step= 662, Dmax= 1.8e-02 nm, Epot= -4.58162e+04 Fmax= 2.21198e+02, atom= 626\n", + "Step= 664, Dmax= 1.1e-02 nm, Epot= -4.58197e+04 Fmax= 2.86682e+01, atom= 339\n", + "Step= 665, Dmax= 1.3e-02 nm, Epot= -4.58216e+04 Fmax= 2.46250e+02, atom= 339\n", + "Step= 666, Dmax= 1.5e-02 nm, Epot= -4.58244e+04 Fmax= 1.17483e+02, atom= 626\n", + "Step= 668, Dmax= 9.2e-03 nm, Epot= -4.58255e+04 Fmax= 9.35294e+01, atom= 626\n", + "Step= 669, Dmax= 1.1e-02 nm, Epot= -4.58257e+04 Fmax= 1.60133e+02, atom= 626\n", + "Step= 670, Dmax= 1.3e-02 nm, Epot= -4.58268e+04 Fmax= 1.47075e+02, atom= 626\n", + "Step= 672, Dmax= 8.0e-03 nm, Epot= -4.58286e+04 Fmax= 3.48702e+01, atom= 626\n", + "Step= 673, Dmax= 9.6e-03 nm, Epot= -4.58296e+04 Fmax= 1.84975e+02, atom= 626\n", + "Step= 674, Dmax= 1.1e-02 nm, Epot= -4.58317e+04 Fmax= 7.91715e+01, atom= 626\n", + "Step= 676, Dmax= 6.9e-03 nm, Epot= -4.58326e+04 Fmax= 7.54126e+01, atom= 626\n", + "Step= 677, Dmax= 8.3e-03 nm, Epot= -4.58332e+04 Fmax= 1.13053e+02, atom= 626\n", + "Step= 678, Dmax= 9.9e-03 nm, Epot= -4.58341e+04 Fmax= 1.13923e+02, atom= 626\n", + "Step= 679, Dmax= 1.2e-02 nm, Epot= -4.58344e+04 Fmax= 1.56866e+02, atom= 626\n", + "Step= 680, Dmax= 1.4e-02 nm, Epot= -4.58349e+04 Fmax= 1.73781e+02, atom= 626\n", + "Step= 682, Dmax= 8.6e-03 nm, Epot= -4.58373e+04 Fmax= 2.43104e+01, atom= 339\n", + "Step= 683, Dmax= 1.0e-02 nm, Epot= -4.58392e+04 Fmax= 1.98552e+02, atom= 626\n", + "Step= 684, Dmax= 1.2e-02 nm, Epot= -4.58414e+04 Fmax= 8.76776e+01, atom= 626\n", + "Step= 686, Dmax= 7.4e-03 nm, Epot= -4.58423e+04 Fmax= 7.96636e+01, atom= 626\n", + "Step= 687, Dmax= 8.9e-03 nm, Epot= -4.58428e+04 Fmax= 1.22100e+02, atom= 626\n", + "Step= 688, Dmax= 1.1e-02 nm, Epot= -4.58436e+04 Fmax= 1.22873e+02, atom= 626\n", + "Step= 689, Dmax= 1.3e-02 nm, Epot= -4.58437e+04 Fmax= 1.67119e+02, atom= 626\n", + "Step= 690, Dmax= 1.5e-02 nm, Epot= -4.58441e+04 Fmax= 1.88465e+02, atom= 626\n", + "Step= 692, Dmax= 9.2e-03 nm, Epot= -4.58468e+04 Fmax= 2.43464e+01, atom= 339\n", + "Step= 693, Dmax= 1.1e-02 nm, Epot= -4.58485e+04 Fmax= 2.13060e+02, atom= 626\n", + "Step= 694, Dmax= 1.3e-02 nm, Epot= -4.58508e+04 Fmax= 9.51410e+01, atom= 626\n", + "Step= 696, Dmax= 7.9e-03 nm, Epot= -4.58517e+04 Fmax= 8.46092e+01, atom= 626\n", + "Step= 697, Dmax= 9.5e-03 nm, Epot= -4.58520e+04 Fmax= 1.31069e+02, atom= 626\n", + "Step= 698, Dmax= 1.1e-02 nm, Epot= -4.58527e+04 Fmax= 1.31274e+02, atom= 626\n", + "Step= 700, Dmax= 6.9e-03 nm, Epot= -4.58543e+04 Fmax= 2.45783e+01, atom= 626\n", + "Step= 701, Dmax= 8.2e-03 nm, Epot= -4.58556e+04 Fmax= 1.62084e+02, atom= 626\n", + "Step= 702, Dmax= 9.9e-03 nm, Epot= -4.58574e+04 Fmax= 6.35204e+01, atom= 626\n", + "Step= 704, Dmax= 5.9e-03 nm, Epot= -4.58581e+04 Fmax= 6.93124e+01, atom= 626\n", + "Step= 705, Dmax= 7.1e-03 nm, Epot= -4.58587e+04 Fmax= 9.09135e+01, atom= 626\n", + "Step= 706, Dmax= 8.5e-03 nm, Epot= -4.58593e+04 Fmax= 1.03836e+02, atom= 626\n", + "Step= 707, Dmax= 1.0e-02 nm, Epot= -4.58597e+04 Fmax= 1.26700e+02, atom= 626\n", + "Step= 708, Dmax= 1.2e-02 nm, Epot= -4.58600e+04 Fmax= 1.55535e+02, atom= 626\n", + "Step= 709, Dmax= 1.5e-02 nm, Epot= -4.58602e+04 Fmax= 1.76519e+02, atom= 626\n", + "Step= 711, Dmax= 8.9e-03 nm, Epot= -4.58627e+04 Fmax= 2.80137e+01, atom= 111\n", + "Step= 713, Dmax= 5.3e-03 nm, Epot= -4.58637e+04 Fmax= 8.28236e+01, atom= 626\n", + "Step= 714, Dmax= 6.4e-03 nm, Epot= -4.58646e+04 Fmax= 6.59385e+01, atom= 626\n", + "Step= 715, Dmax= 7.7e-03 nm, Epot= -4.58648e+04 Fmax= 1.04491e+02, atom= 626\n", + "Step= 716, Dmax= 9.2e-03 nm, Epot= -4.58654e+04 Fmax= 1.04483e+02, atom= 626\n", + "Step= 718, Dmax= 5.5e-03 nm, Epot= -4.58669e+04 Fmax= 2.96837e+01, atom= 696\n", + "Step= 719, Dmax= 6.6e-03 nm, Epot= -4.58676e+04 Fmax= 1.36893e+02, atom= 696\n", + "Step= 720, Dmax= 7.9e-03 nm, Epot= -4.58690e+04 Fmax= 5.98559e+01, atom= 696\n", + "Step= 722, Dmax= 4.8e-03 nm, Epot= -4.58696e+04 Fmax= 5.55559e+01, atom= 696\n", + "Step= 723, Dmax= 5.7e-03 nm, Epot= -4.58703e+04 Fmax= 8.28382e+01, atom= 696\n", + "Step= 724, Dmax= 6.9e-03 nm, Epot= -4.58709e+04 Fmax= 8.51594e+01, atom= 696\n", + "Step= 725, Dmax= 8.2e-03 nm, Epot= -4.58714e+04 Fmax= 1.14127e+02, atom= 696\n", + "Step= 726, Dmax= 9.9e-03 nm, Epot= -4.58719e+04 Fmax= 1.27865e+02, atom= 696\n", + "Step= 727, Dmax= 1.2e-02 nm, Epot= -4.58722e+04 Fmax= 1.58770e+02, atom= 696\n", + "Step= 728, Dmax= 1.4e-02 nm, Epot= -4.58725e+04 Fmax= 1.91316e+02, atom= 696\n", + "Step= 730, Dmax= 8.5e-03 nm, Epot= -4.58743e+04 Fmax= 2.53731e+01, atom= 191\n", + "Step= 731, Dmax= 1.0e-02 nm, Epot= -4.58754e+04 Fmax= 2.27614e+02, atom= 696\n", + "Step= 732, Dmax= 1.2e-02 nm, Epot= -4.58774e+04 Fmax= 9.43082e+01, atom= 696\n", + "Step= 734, Dmax= 7.4e-03 nm, Epot= -4.58781e+04 Fmax= 8.37465e+01, atom= 696\n", + "Step= 735, Dmax= 8.8e-03 nm, Epot= -4.58784e+04 Fmax= 1.30938e+02, atom= 696\n", + "Step= 736, Dmax= 1.1e-02 nm, Epot= -4.58791e+04 Fmax= 1.29128e+02, atom= 696\n", + "Step= 737, Dmax= 1.3e-02 nm, Epot= -4.58791e+04 Fmax= 1.79510e+02, atom= 696\n", + "Step= 738, Dmax= 1.5e-02 nm, Epot= -4.58796e+04 Fmax= 1.96587e+02, atom= 696\n", + "Step= 740, Dmax= 9.2e-03 nm, Epot= -4.58815e+04 Fmax= 3.34952e+01, atom= 696\n", + "Step= 741, Dmax= 1.1e-02 nm, Epot= -4.58815e+04 Fmax= 2.61026e+02, atom= 696\n", + "Step= 742, Dmax= 1.3e-02 nm, Epot= -4.58840e+04 Fmax= 8.84561e+01, atom= 696\n", + "Step= 744, Dmax= 7.9e-03 nm, Epot= -4.58846e+04 Fmax= 1.03517e+02, atom= 696\n", + "Step= 745, Dmax= 9.5e-03 nm, Epot= -4.58850e+04 Fmax= 1.27714e+02, atom= 696\n", + "Step= 746, Dmax= 1.1e-02 nm, Epot= -4.58855e+04 Fmax= 1.53982e+02, atom= 696\n", + "Step= 747, Dmax= 1.4e-02 nm, Epot= -4.58857e+04 Fmax= 1.79021e+02, atom= 696\n", + "Step= 749, Dmax= 8.2e-03 nm, Epot= -4.58875e+04 Fmax= 1.68681e+01, atom= 696\n", + "Step= 750, Dmax= 9.9e-03 nm, Epot= -4.58890e+04 Fmax= 2.55762e+02, atom= 696\n", + "Step= 751, Dmax= 1.2e-02 nm, Epot= -4.58921e+04 Fmax= 6.30489e+01, atom= 696\n", + "Step= 753, Dmax= 7.1e-03 nm, Epot= -4.58928e+04 Fmax= 9.88373e+01, atom= 696\n", + "Step= 754, Dmax= 8.5e-03 nm, Epot= -4.58934e+04 Fmax= 1.09249e+02, atom= 696\n", + "Step= 755, Dmax= 1.0e-02 nm, Epot= -4.58937e+04 Fmax= 1.39228e+02, atom= 696\n", + "Step= 756, Dmax= 1.2e-02 nm, Epot= -4.58941e+04 Fmax= 1.64990e+02, atom= 696\n", + "Step= 757, Dmax= 1.5e-02 nm, Epot= -4.58942e+04 Fmax= 1.93183e+02, atom= 696\n", + "Step= 759, Dmax= 8.8e-03 nm, Epot= -4.58963e+04 Fmax= 1.79444e+01, atom= 1511\n", + "Step= 760, Dmax= 1.1e-02 nm, Epot= -4.58975e+04 Fmax= 2.75260e+02, atom= 696\n", + "Step= 761, Dmax= 1.3e-02 nm, Epot= -4.59011e+04 Fmax= 7.16349e+01, atom= 696\n", + "Step= 763, Dmax= 7.6e-03 nm, Epot= -4.59017e+04 Fmax= 1.01123e+02, atom= 696\n", + "Step= 764, Dmax= 9.2e-03 nm, Epot= -4.59022e+04 Fmax= 1.24428e+02, atom= 696\n", + "Step= 765, Dmax= 1.1e-02 nm, Epot= -4.59026e+04 Fmax= 1.42586e+02, atom= 696\n", + "Step= 766, Dmax= 1.3e-02 nm, Epot= -4.59029e+04 Fmax= 1.86544e+02, atom= 696\n", + "Step= 767, Dmax= 1.6e-02 nm, Epot= -4.59032e+04 Fmax= 1.98758e+02, atom= 696\n", + "Step= 769, Dmax= 9.5e-03 nm, Epot= -4.59053e+04 Fmax= 2.60362e+01, atom= 696\n", + "Step= 771, Dmax= 5.7e-03 nm, Epot= -4.59065e+04 Fmax= 1.21331e+02, atom= 696\n", + "Step= 772, Dmax= 6.8e-03 nm, Epot= -4.59075e+04 Fmax= 5.12257e+01, atom= 696\n", + "Step= 773, Dmax= 8.2e-03 nm, Epot= -4.59081e+04 Fmax= 1.43502e+02, atom= 696\n", + "Step= 774, Dmax= 9.8e-03 nm, Epot= -4.59091e+04 Fmax= 9.64388e+01, atom= 696\n", + "Step= 776, Dmax= 5.9e-03 nm, Epot= -4.59100e+04 Fmax= 4.93222e+01, atom= 696\n", + "Step= 777, Dmax= 7.1e-03 nm, Epot= -4.59106e+04 Fmax= 1.27857e+02, atom= 696\n", + "Step= 778, Dmax= 8.5e-03 nm, Epot= -4.59115e+04 Fmax= 8.28113e+01, atom= 696\n", + "Step= 779, Dmax= 1.0e-02 nm, Epot= -4.59117e+04 Fmax= 1.74407e+02, atom= 696\n", + "Step= 780, Dmax= 1.2e-02 nm, Epot= -4.59127e+04 Fmax= 1.28255e+02, atom= 696\n", + "Step= 782, Dmax= 7.3e-03 nm, Epot= -4.59139e+04 Fmax= 4.71149e+01, atom= 696\n", + "Step= 783, Dmax= 8.8e-03 nm, Epot= -4.59143e+04 Fmax= 1.70745e+02, atom= 696\n", + "Step= 784, Dmax= 1.1e-02 nm, Epot= -4.59159e+04 Fmax= 9.03932e+01, atom= 696\n", + "Step= 786, Dmax= 6.3e-03 nm, Epot= -4.59167e+04 Fmax= 6.52017e+01, atom= 696\n", + "Step= 787, Dmax= 7.6e-03 nm, Epot= -4.59173e+04 Fmax= 1.24195e+02, atom= 696\n", + "Step= 788, Dmax= 9.1e-03 nm, Epot= -4.59182e+04 Fmax= 1.00740e+02, atom= 696\n", + "Step= 789, Dmax= 1.1e-02 nm, Epot= -4.59184e+04 Fmax= 1.73851e+02, atom= 696\n", + "Step= 790, Dmax= 1.3e-02 nm, Epot= -4.59193e+04 Fmax= 1.49320e+02, atom= 696\n", + "Step= 792, Dmax= 7.9e-03 nm, Epot= -4.59208e+04 Fmax= 3.80837e+01, atom= 696\n", + "Step= 793, Dmax= 9.5e-03 nm, Epot= -4.59213e+04 Fmax= 2.01673e+02, atom= 696\n", + "Step= 794, Dmax= 1.1e-02 nm, Epot= -4.59235e+04 Fmax= 8.16628e+01, atom= 696\n", + "Step= 796, Dmax= 6.8e-03 nm, Epot= -4.59242e+04 Fmax= 8.32237e+01, atom= 696\n", + "Step= 797, Dmax= 8.2e-03 nm, Epot= -4.59249e+04 Fmax= 1.18894e+02, atom= 696\n", + "Step= 798, Dmax= 9.8e-03 nm, Epot= -4.59257e+04 Fmax= 1.20546e+02, atom= 696\n", + "Step= 799, Dmax= 1.2e-02 nm, Epot= -4.59261e+04 Fmax= 1.73150e+02, atom= 696\n", + "Step= 800, Dmax= 1.4e-02 nm, Epot= -4.59267e+04 Fmax= 1.71757e+02, atom= 696\n", + "Step= 802, Dmax= 8.5e-03 nm, Epot= -4.59286e+04 Fmax= 2.88038e+01, atom= 696\n", + "Step= 803, Dmax= 1.0e-02 nm, Epot= -4.59295e+04 Fmax= 2.37911e+02, atom= 696\n", + "Step= 804, Dmax= 1.2e-02 nm, Epot= -4.59325e+04 Fmax= 7.37178e+01, atom= 696\n", + "Step= 806, Dmax= 7.3e-03 nm, Epot= -4.59333e+04 Fmax= 9.95469e+01, atom= 696\n", + "Step= 807, Dmax= 8.8e-03 nm, Epot= -4.59341e+04 Fmax= 1.16390e+02, atom= 696\n", + "Step= 808, Dmax= 1.1e-02 nm, Epot= -4.59347e+04 Fmax= 1.39321e+02, atom= 696\n", + "Step= 809, Dmax= 1.3e-02 nm, Epot= -4.59353e+04 Fmax= 1.74346e+02, atom= 696\n", + "Step= 810, Dmax= 1.5e-02 nm, Epot= -4.59357e+04 Fmax= 1.93123e+02, atom= 696\n", + "Step= 812, Dmax= 9.1e-03 nm, Epot= -4.59379e+04 Fmax= 2.10786e+01, atom= 696\n", + "Step= 813, Dmax= 1.1e-02 nm, Epot= -4.59394e+04 Fmax= 2.86557e+02, atom= 696\n", + "Step= 814, Dmax= 1.3e-02 nm, Epot= -4.59437e+04 Fmax= 6.38750e+01, atom= 696\n", + "Step= 816, Dmax= 7.9e-03 nm, Epot= -4.59446e+04 Fmax= 1.11839e+02, atom= 696\n", + "Step= 817, Dmax= 9.5e-03 nm, Epot= -4.59454e+04 Fmax= 1.15613e+02, atom= 696\n", + "Step= 818, Dmax= 1.1e-02 nm, Epot= -4.59458e+04 Fmax= 1.56136e+02, atom= 696\n", + "Step= 819, Dmax= 1.4e-02 nm, Epot= -4.59465e+04 Fmax= 1.78894e+02, atom= 696\n", + "Step= 820, Dmax= 1.6e-02 nm, Epot= -4.59465e+04 Fmax= 2.12800e+02, atom= 696\n", + "Step= 822, Dmax= 9.8e-03 nm, Epot= -4.59492e+04 Fmax= 2.06677e+01, atom= 1511\n", + "Step= 823, Dmax= 1.2e-02 nm, Epot= -4.59516e+04 Fmax= 2.51790e+02, atom= 696\n", + "Step= 824, Dmax= 1.4e-02 nm, Epot= -4.59549e+04 Fmax= 1.31246e+02, atom= 696\n", + "Step= 826, Dmax= 8.5e-03 nm, Epot= -4.59559e+04 Fmax= 6.92900e+01, atom= 696\n", + "Step= 827, Dmax= 1.0e-02 nm, Epot= -4.59560e+04 Fmax= 1.96379e+02, atom= 696\n", + "Step= 828, Dmax= 1.2e-02 nm, Epot= -4.59576e+04 Fmax= 1.05095e+02, atom= 696\n", + "Step= 830, Dmax= 7.3e-03 nm, Epot= -4.59586e+04 Fmax= 6.67046e+01, atom= 696\n", + "Step= 831, Dmax= 8.8e-03 nm, Epot= -4.59591e+04 Fmax= 1.44450e+02, atom= 696\n", + "Step= 832, Dmax= 1.1e-02 nm, Epot= -4.59603e+04 Fmax= 1.10789e+02, atom= 696\n", + "Step= 834, Dmax= 6.3e-03 nm, Epot= -4.59613e+04 Fmax= 4.47419e+01, atom= 696\n", + "Step= 835, Dmax= 7.6e-03 nm, Epot= -4.59622e+04 Fmax= 1.41817e+02, atom= 696\n", + "Step= 836, Dmax= 9.1e-03 nm, Epot= -4.59633e+04 Fmax= 7.99906e+01, atom= 696\n", + "Step= 837, Dmax= 1.1e-02 nm, Epot= -4.59634e+04 Fmax= 1.94667e+02, atom= 696\n", + "Step= 838, Dmax= 1.3e-02 nm, Epot= -4.59648e+04 Fmax= 1.25324e+02, atom= 696\n", + "Step= 840, Dmax= 7.9e-03 nm, Epot= -4.59660e+04 Fmax= 5.69470e+01, atom= 696\n", + "Step= 841, Dmax= 9.4e-03 nm, Epot= -4.59663e+04 Fmax= 1.70257e+02, atom= 696\n", + "Step= 842, Dmax= 1.1e-02 nm, Epot= -4.59679e+04 Fmax= 1.02786e+02, atom= 696\n", + "Step= 844, Dmax= 6.8e-03 nm, Epot= -4.59688e+04 Fmax= 6.11445e+01, atom= 696\n", + "Step= 845, Dmax= 8.2e-03 nm, Epot= -4.59694e+04 Fmax= 1.37869e+02, atom= 696\n", + "Step= 846, Dmax= 9.8e-03 nm, Epot= -4.59704e+04 Fmax= 9.83886e+01, atom= 696\n", + "Step= 848, Dmax= 5.9e-03 nm, Epot= -4.59714e+04 Fmax= 3.85417e+01, atom= 696\n", + "Step= 849, Dmax= 7.1e-03 nm, Epot= -4.59723e+04 Fmax= 1.29147e+02, atom= 696\n", + "Step= 850, Dmax= 8.5e-03 nm, Epot= -4.59735e+04 Fmax= 7.34971e+01, atom= 696\n", + "Step= 851, Dmax= 1.0e-02 nm, Epot= -4.59736e+04 Fmax= 1.64444e+02, atom= 696\n", + "Step= 852, Dmax= 1.2e-02 nm, Epot= -4.59749e+04 Fmax= 1.26935e+02, atom= 696\n", + "Step= 854, Dmax= 7.3e-03 nm, Epot= -4.59761e+04 Fmax= 5.01021e+01, atom= 696\n", + "Step= 855, Dmax= 8.8e-03 nm, Epot= -4.59766e+04 Fmax= 1.64919e+02, atom= 696\n", + "Step= 856, Dmax= 1.1e-02 nm, Epot= -4.59779e+04 Fmax= 8.98120e+01, atom= 696\n", + "Step= 858, Dmax= 6.3e-03 nm, Epot= -4.59788e+04 Fmax= 5.65161e+01, atom= 696\n", + "Step= 859, Dmax= 7.6e-03 nm, Epot= -4.59794e+04 Fmax= 1.22357e+02, atom= 696\n", + "Step= 860, Dmax= 9.1e-03 nm, Epot= -4.59804e+04 Fmax= 9.39430e+01, atom= 696\n", + "Step= 861, Dmax= 1.1e-02 nm, Epot= -4.59805e+04 Fmax= 1.61725e+02, atom= 696\n", + "Step= 862, Dmax= 1.3e-02 nm, Epot= -4.59814e+04 Fmax= 1.51142e+02, atom= 696\n", + "Step= 864, Dmax= 7.9e-03 nm, Epot= -4.59829e+04 Fmax= 3.98937e+01, atom= 696\n", + "Step= 865, Dmax= 9.4e-03 nm, Epot= -4.59835e+04 Fmax= 1.92098e+02, atom= 696\n", + "Step= 866, Dmax= 1.1e-02 nm, Epot= -4.59852e+04 Fmax= 8.41308e+01, atom= 696\n", + "Step= 868, Dmax= 6.8e-03 nm, Epot= -4.59860e+04 Fmax= 7.31203e+01, atom= 696\n", + "Step= 869, Dmax= 8.1e-03 nm, Epot= -4.59865e+04 Fmax= 1.17310e+02, atom= 696\n", + "Step= 870, Dmax= 9.8e-03 nm, Epot= -4.59873e+04 Fmax= 1.13644e+02, atom= 696\n", + "Step= 871, Dmax= 1.2e-02 nm, Epot= -4.59874e+04 Fmax= 1.59660e+02, atom= 696\n", + "Step= 872, Dmax= 1.4e-02 nm, Epot= -4.59880e+04 Fmax= 1.75921e+02, atom= 696\n", + "Step= 874, Dmax= 8.4e-03 nm, Epot= -4.59899e+04 Fmax= 2.95566e+01, atom= 191\n", + "Step= 875, Dmax= 1.0e-02 nm, Epot= -4.59908e+04 Fmax= 2.21059e+02, atom= 696\n", + "Step= 876, Dmax= 1.2e-02 nm, Epot= -4.59930e+04 Fmax= 8.19043e+01, atom= 696\n", + "Step= 878, Dmax= 7.3e-03 nm, Epot= -4.59937e+04 Fmax= 8.62007e+01, atom= 696\n", + "Step= 879, Dmax= 8.8e-03 nm, Epot= -4.59942e+04 Fmax= 1.16754e+02, atom= 696\n", + "Step= 880, Dmax= 1.1e-02 nm, Epot= -4.59948e+04 Fmax= 1.30602e+02, atom= 696\n", + "Step= 881, Dmax= 1.3e-02 nm, Epot= -4.59950e+04 Fmax= 1.60549e+02, atom= 696\n", + "Step= 882, Dmax= 1.5e-02 nm, Epot= -4.59953e+04 Fmax= 1.99084e+02, atom= 696\n", + "Step= 883, Dmax= 1.8e-02 nm, Epot= -4.59953e+04 Fmax= 2.19377e+02, atom= 696\n", + "Step= 885, Dmax= 1.1e-02 nm, Epot= -4.59983e+04 Fmax= 2.72405e+01, atom= 1511\n", + "Step= 887, Dmax= 6.5e-03 nm, Epot= -4.59995e+04 Fmax= 1.16456e+02, atom= 696\n", + "Step= 888, Dmax= 7.8e-03 nm, Epot= -4.60006e+04 Fmax= 7.52595e+01, atom= 696\n", + "Step= 889, Dmax= 9.4e-03 nm, Epot= -4.60009e+04 Fmax= 1.36825e+02, atom= 696\n", + "Step= 890, Dmax= 1.1e-02 nm, Epot= -4.60018e+04 Fmax= 1.23755e+02, atom= 696\n", + "Step= 892, Dmax= 6.8e-03 nm, Epot= -4.60029e+04 Fmax= 3.58911e+01, atom= 696\n", + "Step= 893, Dmax= 8.1e-03 nm, Epot= -4.60037e+04 Fmax= 1.59753e+02, atom= 696\n", + "Step= 894, Dmax= 9.8e-03 nm, Epot= -4.60051e+04 Fmax= 7.26474e+01, atom= 696\n", + "Step= 896, Dmax= 5.9e-03 nm, Epot= -4.60058e+04 Fmax= 6.05773e+01, atom= 696\n", + "Step= 897, Dmax= 7.0e-03 nm, Epot= -4.60064e+04 Fmax= 9.97408e+01, atom= 696\n", + "Step= 898, Dmax= 8.4e-03 nm, Epot= -4.60071e+04 Fmax= 9.56890e+01, atom= 696\n", + "Step= 899, Dmax= 1.0e-02 nm, Epot= -4.60074e+04 Fmax= 1.34885e+02, atom= 696\n", + "Step= 900, Dmax= 1.2e-02 nm, Epot= -4.60080e+04 Fmax= 1.47724e+02, atom= 696\n", + "Step= 902, Dmax= 7.3e-03 nm, Epot= -4.60095e+04 Fmax= 2.60782e+01, atom= 696\n", + "Step= 903, Dmax= 8.7e-03 nm, Epot= -4.60107e+04 Fmax= 1.81071e+02, atom= 696\n", + "Step= 904, Dmax= 1.0e-02 nm, Epot= -4.60123e+04 Fmax= 6.99609e+01, atom= 696\n", + "Step= 906, Dmax= 6.3e-03 nm, Epot= -4.60130e+04 Fmax= 7.39022e+01, atom= 696\n", + "Step= 907, Dmax= 7.6e-03 nm, Epot= -4.60136e+04 Fmax= 9.79917e+01, atom= 696\n", + "Step= 908, Dmax= 9.1e-03 nm, Epot= -4.60142e+04 Fmax= 1.10863e+02, atom= 696\n", + "Step= 909, Dmax= 1.1e-02 nm, Epot= -4.60145e+04 Fmax= 1.35643e+02, atom= 696\n", + "Step= 910, Dmax= 1.3e-02 nm, Epot= -4.60149e+04 Fmax= 1.66970e+02, atom= 696\n", + "Step= 911, Dmax= 1.6e-02 nm, Epot= -4.60150e+04 Fmax= 1.86074e+02, atom= 696\n", + "Step= 913, Dmax= 9.4e-03 nm, Epot= -4.60173e+04 Fmax= 2.15397e+01, atom= 1511\n", + "Step= 914, Dmax= 1.1e-02 nm, Epot= -4.60175e+04 Fmax= 2.43080e+02, atom= 696\n", + "Step= 915, Dmax= 1.4e-02 nm, Epot= -4.60212e+04 Fmax= 9.64143e+01, atom= 696\n", + "Step= 917, Dmax= 8.1e-03 nm, Epot= -4.60219e+04 Fmax= 8.13839e+01, atom= 696\n", + "Step= 918, Dmax= 9.7e-03 nm, Epot= -4.60221e+04 Fmax= 1.46521e+02, atom= 696\n", + "Step= 919, Dmax= 1.2e-02 nm, Epot= -4.60229e+04 Fmax= 1.17913e+02, atom= 696\n", + "Step= 921, Dmax= 7.0e-03 nm, Epot= -4.60241e+04 Fmax= 3.54228e+01, atom= 696\n", + "Step= 922, Dmax= 8.4e-03 nm, Epot= -4.60244e+04 Fmax= 1.56269e+02, atom= 696\n", + "Step= 923, Dmax= 1.0e-02 nm, Epot= -4.60260e+04 Fmax= 7.40305e+01, atom= 696\n", + "Step= 925, Dmax= 6.1e-03 nm, Epot= -4.60267e+04 Fmax= 6.27464e+01, atom= 696\n", + "Step= 926, Dmax= 7.3e-03 nm, Epot= -4.60271e+04 Fmax= 1.02365e+02, atom= 696\n", + "Step= 927, Dmax= 8.7e-03 nm, Epot= -4.60278e+04 Fmax= 9.37348e+01, atom= 696\n", + "Step= 928, Dmax= 1.0e-02 nm, Epot= -4.60279e+04 Fmax= 1.46106e+02, atom= 696\n", + "Step= 929, Dmax= 1.3e-02 nm, Epot= -4.60286e+04 Fmax= 1.35090e+02, atom= 696\n", + "Step= 931, Dmax= 7.5e-03 nm, Epot= -4.60300e+04 Fmax= 2.75206e+01, atom= 696\n", + "Step= 932, Dmax= 9.1e-03 nm, Epot= -4.60302e+04 Fmax= 1.83359e+02, atom= 696\n", + "Step= 933, Dmax= 1.1e-02 nm, Epot= -4.60325e+04 Fmax= 6.64250e+01, atom= 696\n", + "Step= 935, Dmax= 6.5e-03 nm, Epot= -4.60331e+04 Fmax= 7.74249e+01, atom= 696\n", + "Step= 936, Dmax= 7.8e-03 nm, Epot= -4.60336e+04 Fmax= 9.81062e+01, atom= 696\n", + "Step= 937, Dmax= 9.4e-03 nm, Epot= -4.60340e+04 Fmax= 1.09572e+02, atom= 696\n", + "Step= 938, Dmax= 1.1e-02 nm, Epot= -4.60343e+04 Fmax= 1.45081e+02, atom= 696\n", + "Step= 939, Dmax= 1.4e-02 nm, Epot= -4.60347e+04 Fmax= 1.52938e+02, atom= 696\n", + "Step= 941, Dmax= 8.1e-03 nm, Epot= -4.60364e+04 Fmax= 2.02457e+01, atom= 696\n", + "Step= 942, Dmax= 9.7e-03 nm, Epot= -4.60365e+04 Fmax= 2.16684e+02, atom= 696\n", + "Step= 943, Dmax= 1.2e-02 nm, Epot= -4.60399e+04 Fmax= 5.84330e+01, atom= 696\n", + "Step= 945, Dmax= 7.0e-03 nm, Epot= -4.60404e+04 Fmax= 9.02180e+01, atom= 696\n", + "Step= 946, Dmax= 8.4e-03 nm, Epot= -4.60410e+04 Fmax= 9.50576e+01, atom= 696\n", + "Step= 947, Dmax= 1.0e-02 nm, Epot= -4.60413e+04 Fmax= 1.24530e+02, atom= 696\n", + "Step= 948, Dmax= 1.2e-02 nm, Epot= -4.60417e+04 Fmax= 1.44572e+02, atom= 696\n", + "Step= 950, Dmax= 7.3e-03 nm, Epot= -4.60432e+04 Fmax= 2.13276e+01, atom= 696\n", + "Step= 951, Dmax= 8.7e-03 nm, Epot= -4.60445e+04 Fmax= 1.70152e+02, atom= 191\n", + "Step= 952, Dmax= 1.0e-02 nm, Epot= -4.60461e+04 Fmax= 6.71149e+01, atom= 696\n", + "Step= 954, Dmax= 6.3e-03 nm, Epot= -4.60467e+04 Fmax= 6.99240e+01, atom= 696\n", + "Step= 955, Dmax= 7.5e-03 nm, Epot= -4.60472e+04 Fmax= 9.29654e+01, atom= 696\n", + "Step= 956, Dmax= 9.0e-03 nm, Epot= -4.60477e+04 Fmax= 1.06140e+02, atom= 696\n", + "Step= 957, Dmax= 1.1e-02 nm, Epot= -4.60480e+04 Fmax= 1.27478e+02, atom= 696\n", + "Step= 958, Dmax= 1.3e-02 nm, Epot= -4.60482e+04 Fmax= 1.60675e+02, atom= 696\n", + "Step= 959, Dmax= 1.6e-02 nm, Epot= -4.60483e+04 Fmax= 1.74802e+02, atom= 696\n", + "Step= 961, Dmax= 9.4e-03 nm, Epot= -4.60506e+04 Fmax= 2.13263e+01, atom= 1511\n", + "Step= 963, Dmax= 5.6e-03 nm, Epot= -4.60515e+04 Fmax= 1.06058e+02, atom= 696\n", + "Step= 964, Dmax= 6.7e-03 nm, Epot= -4.60527e+04 Fmax= 4.72374e+01, atom= 696\n", + "Step= 965, Dmax= 8.1e-03 nm, Epot= -4.60529e+04 Fmax= 1.22496e+02, atom= 696\n", + "Step= 966, Dmax= 9.7e-03 nm, Epot= -4.60540e+04 Fmax= 8.66934e+01, atom= 696\n", + "Step= 968, Dmax= 5.8e-03 nm, Epot= -4.60548e+04 Fmax= 4.15966e+01, atom= 696\n", + "Step= 969, Dmax= 7.0e-03 nm, Epot= -4.60552e+04 Fmax= 1.09255e+02, atom= 696\n", + "Step= 970, Dmax= 8.4e-03 nm, Epot= -4.60561e+04 Fmax= 7.27999e+01, atom= 696\n", + "Step= 972, Dmax= 5.0e-03 nm, Epot= -4.60568e+04 Fmax= 3.34387e+01, atom= 696\n", + "Step= 973, Dmax= 6.0e-03 nm, Epot= -4.60574e+04 Fmax= 9.65631e+01, atom= 696\n", + "Step= 974, Dmax= 7.3e-03 nm, Epot= -4.60583e+04 Fmax= 5.99155e+01, atom= 696\n", + "Step= 975, Dmax= 8.7e-03 nm, Epot= -4.60583e+04 Fmax= 1.24573e+02, atom= 696\n", + "Step= 976, Dmax= 1.0e-02 nm, Epot= -4.60592e+04 Fmax= 1.00296e+02, atom= 696\n", + "Step= 978, Dmax= 6.3e-03 nm, Epot= -4.60602e+04 Fmax= 3.68558e+01, atom= 696\n", + "Step= 979, Dmax= 7.5e-03 nm, Epot= -4.60606e+04 Fmax= 1.24790e+02, atom= 696\n", + "Step= 980, Dmax= 9.0e-03 nm, Epot= -4.60617e+04 Fmax= 6.99728e+01, atom= 696\n", + "Step= 982, Dmax= 5.4e-03 nm, Epot= -4.60624e+04 Fmax= 4.32977e+01, atom= 696\n", + "Step= 983, Dmax= 6.5e-03 nm, Epot= -4.60627e+04 Fmax= 9.44745e+01, atom= 696\n", + "Step= 984, Dmax= 7.8e-03 nm, Epot= -4.60635e+04 Fmax= 7.23624e+01, atom= 191\n", + "Step= 986, Dmax= 4.7e-03 nm, Epot= -4.60642e+04 Fmax= 2.87493e+01, atom= 696\n", + "Step= 987, Dmax= 5.6e-03 nm, Epot= -4.60649e+04 Fmax= 9.08944e+01, atom= 191\n", + "Step= 988, Dmax= 6.7e-03 nm, Epot= -4.60657e+04 Fmax= 5.25537e+01, atom= 696\n", + "Step= 989, Dmax= 8.1e-03 nm, Epot= -4.60658e+04 Fmax= 1.24282e+02, atom= 191\n", + "Step= 990, Dmax= 9.7e-03 nm, Epot= -4.60667e+04 Fmax= 8.18549e+01, atom= 696\n", + "Step= 992, Dmax= 5.8e-03 nm, Epot= -4.60675e+04 Fmax= 3.90673e+01, atom= 191\n", + "Step= 993, Dmax= 7.0e-03 nm, Epot= -4.60678e+04 Fmax= 1.05917e+02, atom= 191\n", + "Step= 994, Dmax= 8.4e-03 nm, Epot= -4.60687e+04 Fmax= 7.41061e+01, atom= 191\n", + "Step= 996, Dmax= 5.0e-03 nm, Epot= -4.60694e+04 Fmax= 3.27753e+01, atom= 696\n", + "Step= 997, Dmax= 6.0e-03 nm, Epot= -4.60699e+04 Fmax= 9.71702e+01, atom= 191\n", + "Step= 998, Dmax= 7.2e-03 nm, Epot= -4.60707e+04 Fmax= 5.52218e+01, atom= 191\n", + "Step= 1000, Dmax= 4.3e-03 nm, Epot= -4.60713e+04 Fmax= 3.61445e+01, atom= 191\n", + "\n", "Energy minimization reached the maximum number of steps before the forces\n", "reached the requested precision Fmax < 10.\n", "\n", "writing lowest energy coordinates.\n", "\n", - "Back Off! I just backed up em.pdb to ./#em.pdb.3#\n", + "Back Off! I just backed up em.pdb to ./#em.pdb.11#\n", "\n", "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", - "Potential Energy = -1.9916112e+03\n", - "Maximum force = 1.1173969e+02 on atom 34\n", - "Norm of force = 1.9757371e+01\n", + "Potential Energy = -4.6071258e+04\n", + "Maximum force = 3.6144512e+01 on atom 191\n", + "Norm of force = 2.4094036e+00\n", "\n", - "GROMACS reminds you: \"Have a Nice Day\" (R. McDonald)\n", + "GROMACS reminds you: \"You see it through a charmed medium: you can not discern that the gilding is slime and the silk draperies cobwebs; that the marble is sordid slate, and the polished woods mere refuse chips and scale bark.\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] Setting up MD...\n", @@ -1531,12 +1526,12 @@ " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top\n", "\n", "\n", - "Back Off! I just backed up processed.top to ./#processed.top.2#\n", - "Number of degrees of freedom in T-Coupling group System is 291.00\n", + "Back Off! I just backed up processed.top to ./#processed.top.11#\n", + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.2#\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.11#\n", "\n", - "GROMACS reminds you: \"I have a hunch that the unknown sequences of DNA will decode into copyright notices and patent protections.\" (Donald Knuth)\n", + "GROMACS reminds you: \"You see it through a charmed medium: you can not discern that the gilding is slime and the silk draperies cobwebs; that the marble is sordid slate, and the polished woods mere refuse chips and scale bark.\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1545,14 +1540,14 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] All files set up for a run time of 5000 ps (dt=0.0001, nsteps=5e+07)\n" + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] All files set up for a run time of 1000 ps (dt=0.01, nsteps=100000)\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1873764311\n", + "Setting the LD random seed to -1881604097\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -1562,13 +1557,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.100 nm, buffer size 0.000 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.132 nm, buffer size 0.032 nm\n", "\n", - "Set rlist, assuming 4x4 atom pair-list, to 1.100 nm, buffer size 0.000 nm\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.108 nm, buffer size 0.008 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 224 Mb of data\n" + "This run will generate roughly 1 Mb of data\n" ] }, { @@ -1584,7 +1579,7 @@ " '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top']}" ] }, - "execution_count": 30, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" } @@ -1598,55 +1593,78 @@ " mdp={\n", " \"energy_minimize\": str(EM_FILE.absolute()),\n", " \"MD_relaxed\": str(EQ_FILE.absolute()),\n", - " \"MD_NPT\": str(RUN_FILE.absolute()),\n", + " \"MD_NPT\": str(EQ_FILE.absolute()),\n", " \"MD_restrained\": str(RUN_FILE.absolute()),\n", " },\n", + " distance=3.0,\n", ")\n", "sim.topology(str(BENZENE_ITP))\n", "sim.solvate(struct=MARTINI_BENZENE, maxwarn=1)\n", "sim.energy_minimize(maxwarn=1)\n", - "sim.MD_relaxed(runtime=5e3) # should be at least 1e3 ps for production not just 5 ps" + "sim.MD_relaxed(runtime=1e3, dt=0.01)" ] }, { "cell_type": "code", - "execution_count": 41, - "metadata": { - "vscode": { - "languageId": "shellscript" - } - }, + "execution_count": 6, + "metadata": {}, "outputs": [ { - "ename": "CalledProcessError", - "evalue": "Command 'b'MD_PATH=./Equilibrium/water/MD_relaxed\\nchmod +x $MD_PATH/local.sh\\n$MD_PATH/local.sh >> mdrun.log\\n'' returned non-zero exit status 66.", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mCalledProcessError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[41], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m get_ipython()\u001b[39m.\u001b[39;49mrun_cell_magic(\u001b[39m'\u001b[39;49m\u001b[39mscript\u001b[39;49m\u001b[39m'\u001b[39;49m, \u001b[39m'\u001b[39;49m\u001b[39mbash\u001b[39;49m\u001b[39m'\u001b[39;49m, \u001b[39m'\u001b[39;49m\u001b[39mMD_PATH=./Equilibrium/water/MD_relaxed\u001b[39;49m\u001b[39m\\n\u001b[39;49;00m\u001b[39mchmod +x $MD_PATH/local.sh\u001b[39;49m\u001b[39m\\n\u001b[39;49;00m\u001b[39m$MD_PATH/local.sh >> mdrun.log\u001b[39;49m\u001b[39m\\n\u001b[39;49;00m\u001b[39m'\u001b[39;49m)\n", - "File \u001b[0;32m~/mambaforge/envs/mdpow/lib/python3.11/site-packages/IPython/core/interactiveshell.py:2478\u001b[0m, in \u001b[0;36mInteractiveShell.run_cell_magic\u001b[0;34m(self, magic_name, line, cell)\u001b[0m\n\u001b[1;32m 2476\u001b[0m \u001b[39mwith\u001b[39;00m \u001b[39mself\u001b[39m\u001b[39m.\u001b[39mbuiltin_trap:\n\u001b[1;32m 2477\u001b[0m args \u001b[39m=\u001b[39m (magic_arg_s, cell)\n\u001b[0;32m-> 2478\u001b[0m result \u001b[39m=\u001b[39m fn(\u001b[39m*\u001b[39;49margs, \u001b[39m*\u001b[39;49m\u001b[39m*\u001b[39;49mkwargs)\n\u001b[1;32m 2480\u001b[0m \u001b[39m# The code below prevents the output from being displayed\u001b[39;00m\n\u001b[1;32m 2481\u001b[0m \u001b[39m# when using magics with decodator @output_can_be_silenced\u001b[39;00m\n\u001b[1;32m 2482\u001b[0m \u001b[39m# when the last Python token in the expression is a ';'.\u001b[39;00m\n\u001b[1;32m 2483\u001b[0m \u001b[39mif\u001b[39;00m \u001b[39mgetattr\u001b[39m(fn, magic\u001b[39m.\u001b[39mMAGIC_OUTPUT_CAN_BE_SILENCED, \u001b[39mFalse\u001b[39;00m):\n", - "File \u001b[0;32m~/mambaforge/envs/mdpow/lib/python3.11/site-packages/IPython/core/magics/script.py:314\u001b[0m, in \u001b[0;36mScriptMagics.shebang\u001b[0;34m(self, line, cell)\u001b[0m\n\u001b[1;32m 309\u001b[0m \u001b[39mif\u001b[39;00m args\u001b[39m.\u001b[39mraise_error \u001b[39mand\u001b[39;00m p\u001b[39m.\u001b[39mreturncode \u001b[39m!=\u001b[39m \u001b[39m0\u001b[39m:\n\u001b[1;32m 310\u001b[0m \u001b[39m# If we get here and p.returncode is still None, we must have\u001b[39;00m\n\u001b[1;32m 311\u001b[0m \u001b[39m# killed it but not yet seen its return code. We don't wait for it,\u001b[39;00m\n\u001b[1;32m 312\u001b[0m \u001b[39m# in case it's stuck in uninterruptible sleep. -9 = SIGKILL\u001b[39;00m\n\u001b[1;32m 313\u001b[0m rc \u001b[39m=\u001b[39m p\u001b[39m.\u001b[39mreturncode \u001b[39mor\u001b[39;00m \u001b[39m-\u001b[39m\u001b[39m9\u001b[39m\n\u001b[0;32m--> 314\u001b[0m \u001b[39mraise\u001b[39;00m CalledProcessError(rc, cell)\n", - "\u001b[0;31mCalledProcessError\u001b[0m: Command 'b'MD_PATH=./Equilibrium/water/MD_relaxed\\nchmod +x $MD_PATH/local.sh\\n$MD_PATH/local.sh >> mdrun.log\\n'' returned non-zero exit status 66." + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 10 to 50, rlist from 1.107 to 1.268\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the GPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "100000 steps, 1000.0 ps (continuing from step 100000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.11#\n", + "step 100000, remaining wall clock time: 0 s \n", + "NOTE: 42 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.100 0.025 398.4\n", + " (ns/day) (hour/ns)\n", + "Performance: 34.436 0.697\n", + "\n", + "GROMACS reminds you: \"I originally implemented PME to prove that you didn't need it...\" (Erik Lindahl)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] + }, + { + "data": { + "text/plain": [ + "0" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" } ], "source": [ - "%%script bash\n", - "MD_PATH=./Equilibrium/water/MD_relaxed\n", - "chmod +x $MD_PATH/local.sh\n", - "$MD_PATH/local.sh >> mdrun.log" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "\n", - "# run simulation externally or use MDrunner\n", - "# (see docs for using mpi etc)\n", "import gromacs\n", "\n", "r = gromacs.run.MDrunner(\n", @@ -1654,35 +1672,7352 @@ " deffnm=\"md\",\n", " c=\"md.pdb\",\n", " cpi=True,\n", - " append=True,\n", " v=True,\n", ")\n", - "r.run() # runs mdrun in the python shell\n", - "\n", - "\n", + "r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.equil : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.gro').\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 't', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 't']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.cpt'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.cpt'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -t /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.cpt\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.10#\n", + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "Last frame -1 time 1000.000 \n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.9#\n", + "\n", + "GROMACS reminds you: \"I originally implemented PME to prove that you didn't need it...\" (Erik Lindahl)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] All files set up for a run time of 10000 ps (dt=0.02, nsteps=500000)\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -269549605\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.175 nm, buffer size 0.075 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.133 nm, buffer size 0.033 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "Reading Coordinates, Velocities and Box size from old trajectory\n", + "\n", + "Will read whole trajectory\n", + "\n", + "Using frame at t = 1000 ps\n", + "\n", + "Starting time for run is 0 ps\n", + "\n", + "This run will generate roughly 6 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 10 to 25, rlist from 1.133 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the GPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "500000 steps, 10000.0 ps (continuing from step 500000, 10000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.9#\n", + "step 500000, remaining wall clock time: 0 s \n", + "NOTE: 11 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.054 0.014 397.1\n", + " (ns/day) (hour/ns)\n", + "Performance: 126.362 0.190\n", + "\n", + "GROMACS reminds you: \"Philosophy of science is about as useful to scientists as ornithology is to birds.\" (Richard Feynman)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + ] + }, + { + "data": { + "text/plain": [ + "0" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ "sim.MD(\n", - " runtime=10, qscript=[\"local.sh\"]\n", - ") # should be at least 10e3 ps for production, not just 10 ps\n", - "# run simulation\n", - "r = gromacs.run.MDrunner(\n", - " dirname=sim.dirs[\"MD_NPT\"], deffnm=\"md\", c=\"md.pdb\", cpi=True, append=True, v=True\n", + " runtime=10e3, qscript=[\"local.sh\"], dt=0.02\n", ")\n", - "r.run() # runs mdrun in the python shell\n", - "\n", - "\n", - "import mdpow.fep\n", - "\n", - "gwat = mdpow.fep.Ghyd(simulation=sim, runtime=10)\n", - "gwat.setup()\n", - "\n", - "# run multiple simulations on cluster\n", "\n", - "\n", - "O = mdpow.equil.OctanolSimulation(molecule=\"BNZ\")\n", - "O.topology(\"benzene.itp\")\n", - "O.solvate(struct=\"benzene.pdb\")\n", - "O.energy_minimize()\n", - "O.MD_relaxed(runtime=0.5)" + "r = gromacs.run.MDrunner(\n", + " dirname=sim.dirs[\"MD_NPT\"], deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True\n", + ")\n", + "r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Warning on use of the timeseries module: If the inherent timescales of the system are long compared to those being analyzed, this statistical inefficiency may be an underestimate. The estimate presumes the use of many statistically independent samples. Tests should be performed to assess whether this condition is satisfied. Be cautious in the interpretation of the data.\n", + "\n", + "****** PyMBAR will use 64-bit JAX! *******\n", + "* JAX is currently set to 32-bit bitsize *\n", + "* which is its default. *\n", + "* *\n", + "* PyMBAR requires 64-bit mode and WILL *\n", + "* enable JAX's 64-bit mode when called. *\n", + "* *\n", + "* This MAY cause problems with other *\n", + "* Uses of JAX in the same code. *\n", + "******************************************\n", + "\n", + "mdpow.fep : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.gro').\n", + "/home/awsm/MDPOW/mdpow/fep.py:596: UserWarning: Directory 'FEP/water' already exists --- will overwrite existing files.\n", + " warnings.warn(wmsg)\n", + "mdpow.fep : WARNING Directory 'FEP/water' already exists --- will overwrite existing files.\n", + "mdpow.fep : INFO Solvation free energy calculation for molecule BENZ in solvent water.\n", + "mdpow.fep : INFO Base directory is '/home/awsm/MDPOW/doc/examples/martini'\n", + "mdpow.fep : INFO Using setup directories under 'FEP/water': {'coulomb': 'FEP/water/Coulomb', 'vdw': 'FEP/water/VDW'}\n", + "mdpow.fep : INFO Default checkpoint file is '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Ghyd.fep'\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n", + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Pain is inevitable. Suffering is optional.\" (Haruki Murakami)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.25\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -30909756\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 15 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Pain is inevitable. Suffering is optional.\" (Haruki Murakami)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.5\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -154140945\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 15 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Wait a Minute, aren't You.... ? (gunshots) Yeah.\" (Bodycount)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.75\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1612087323\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 15 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Wait a Minute, aren't You.... ? (gunshots) Yeah.\" (Bodycount)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=1\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -20971547\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 15 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I Quit My Job Blowing Leaves\" (Beck)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", + "mdpow.fep : INFO [coulomb] Wrote array job scripts [None]\n", + "mdpow.fep : INFO Preparing vdw for lambda=0\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -71374085\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 15 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I Quit My Job Blowing Leaves\" (Beck)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.05\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1173802941\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.1\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1411402275\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.2\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1678026753\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Like other defaulters, I like to lay half the blame on ill-fortune and adverse circumstances\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.3\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -963675284\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"GROMACS First : Making MD Great Again\" (Vedran Miletic)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.4\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -375586905\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"GROMACS First : Making MD Great Again\" (Vedran Miletic)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.5\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1658150910\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"C has the power of assembly language and the convenience of... assembly language.\" (Dennis Ritchie)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.6\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -102768749\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"C has the power of assembly language and the convenience of... assembly language.\" (Dennis Ritchie)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.65\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1126270785\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I Have a Bad Case Of Purple Diarrhea\" (Urban Dance Squad)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.7\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -265217\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I Have a Bad Case Of Purple Diarrhea\" (Urban Dance Squad)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.75\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 2077204442\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.8\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -170917891\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.85\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1128333313\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Not everyone is capable of madness; and of those lucky enough to be capable, not many have the courage for it.\" (August Strindberg)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.9\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -143274449\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"A scientific truth does not triumph by convincing its opponents and making them see the light, but rather because its opponents eventually die and a new generation grows up that is familiar with it.\" (Max Planck)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.95\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1994323699\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"A scientific truth does not triumph by convincing its opponents and making them see the light, but rather because its opponents eventually die and a new generation grows up that is familiar with it.\" (Max Planck)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=1\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1484915985\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 4902.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"It always takes longer than you think even when you take Hofstadter's Law into account.\" (Hofstadter's Law)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", + "mdpow.fep : INFO [vdw] Wrote array job scripts [None]\n", + "mdpow.fep : INFO Saved state information to '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Ghyd.fep'; reload later with G = Ghyd(filename='/home/awsm/MDPOW/doc/examples/martini/FEP/water/Ghyd.fep').\n", + "mdpow.fep : INFO Finished setting up all individual simulations. Now run them...\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -170164757\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'W'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.297 nm, buffer size 0.197 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.214 nm, buffer size 0.114 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 17 Mb of data\n" + ] + }, + { + "data": { + "text/plain": [ + "{'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top',\n", + " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx',\n", + " 'qscript': ['./local.sh'],\n", + " 'mainselection': None,\n", + " 'deffnm': 'md',\n", + " 'includes': ['/home/awsm/MDPOW/mdpow/top'],\n", + " 'maxwarn': 1,\n", + " 'couple-intramol': 'no',\n", + " 'couple_lambda0': 'vdw',\n", + " 'couple_lambda1': 'none',\n", + " 'sc_alpha': 0.5,\n", + " 'sc_power': 1,\n", + " 'sc_sigma': 0.3,\n", + " 'separate-dhdl-file': 'yes',\n", + " 'ref_t': 300.0,\n", + " 'gen_temp': 300.0,\n", + " 'free_energy': 'yes',\n", + " 'couple_moltype': 'BENZ',\n", + " 'init_lambda_state': 15,\n", + " 'fep_lambdas': array([0. , 0.05, 0.1 , 0.2 , 0.3 , 0.4 , 0.5 , 0.6 , 0.65, 0.7 , 0.75,\n", + " 0.8 , 0.85, 0.9 , 0.95, 1. ]),\n", + " 'calc_lambda_neighbors': -1}" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "import mdpow.fep\n", + "\n", + "gwat = mdpow.fep.Ghyd(simulation=sim, runtime=1e+3, mdp=str(RUN_FILE.absolute()))\n", + "gwat.setup(dt=0.02, edr=False)\n", + "\n", + "# run multiple simulations on cluster" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "\n", + "Back Off! I just backed up md.log to ./#md.log.1#\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "\n", + "Back Off! I just backed up md.xtc to ./#md.xtc.1#\n", + "\n", + "Back Off! I just backed up md.trr to ./#md.trr.1#\n", + "\n", + "Back Off! I just backed up md.edr to ./#md.edr.1#\n", + "\n", + "Back Off! I just backed up md.xvg to ./#md.xvg.1#\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 705.172 176.293 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2450.475 0.010\n", + "\n", + "GROMACS reminds you: \"You always pass failure on the way to success.\" (Mickey Rooney)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 638.689 159.672 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2705.554 0.009\n", + "\n", + "GROMACS reminds you: \"The first 90% of the code accounts for the first 90% of the development time. The remaining 10% of the code accounts for the other 90% of the development time.\" (Tom Cargill)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 661.083 165.271 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2613.900 0.009\n", + "\n", + "GROMACS reminds you: \"In science it often happens that scientists say, 'You know that's a really good argument; my position is mistaken,' and then they would actually change their minds and you never hear that old view from them again. They really do it. It doesn't happen as often as it should, because scientists are human and change is sometimes painful. But it happens every day. I cannot recall the last time something like that happened in politics or religion.\" (Carl Sagan)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 637.299 159.325 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2711.452 0.009\n", + "\n", + "GROMACS reminds you: \"With a Little Penknife\" (Nick Cave)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s 6400, remaining wall clock time: 126 s , remaining wall clock time: 71 s 168000, remaining wall clock time: 54 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 662.486 165.622 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2608.366 0.009\n", + "\n", + "GROMACS reminds you: \"Computer system analysis is like child-rearing; you can do grievous damage, but you cannot ensure success.\" (Tom DeMarcho)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 1004.487 251.122 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1720.288 0.014\n", + "\n", + "GROMACS reminds you: \"Torture numbers, and they'll confess to anything.\" (Greg Easterbrook)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 723.325 180.831 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2388.977 0.010\n", + "\n", + "GROMACS reminds you: \"UNIX is basically a simple operating system. It just takes a genius to understand its simplicity.\" (Dennis Ritchie)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s 9800, remaining wall clock time: 105 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 844.038 211.009 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2047.310 0.012\n", + "\n", + "GROMACS reminds you: \"By denying scientific principles, one may maintain any paradox.\" (Galileo Galilei)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s 140200, remaining wall clock time: 105 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 1036.599 259.150 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1666.996 0.014\n", + "\n", + "GROMACS reminds you: \"What's the point, yo, what's the spread?\" (Red Hot Chili Peppers)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 992.378 248.095 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1741.278 0.014\n", + "\n", + "GROMACS reminds you: \"Being Great is Not So Good\" (Red Hot Chili Peppers)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 946.990 236.748 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1824.735 0.013\n", + "\n", + "GROMACS reminds you: \"We must be clear that when it comes to atoms, language can be used only as in poetry. \" (Niels Bohr)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 1081.532 270.383 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1597.740 0.015\n", + "\n", + "GROMACS reminds you: \"Occams Razor is the scientific principle that, all things being equal, the simplest explanation is always the dog ate my homework.\" (Greg Tamblyn)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s 139100, remaining wall clock time: 276 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 1634.983 408.746 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1056.896 0.023\n", + "\n", + "GROMACS reminds you: \"Facts are stubborn things, but statistics are more pliable.\" (Laurence Peter)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s remaining wall clock time: 199 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 801.529 200.382 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2155.887 0.011\n", + "\n", + "GROMACS reminds you: \"I'm Looking for a New Simulation\" (Stone Temple Pilots)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 675.882 168.971 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2556.668 0.009\n", + "\n", + "GROMACS reminds you: \"It's Because Of the Metric System\" (Pulp Fiction)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 664.554 166.139 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2600.249 0.009\n", + "\n", + "GROMACS reminds you: \"Research ! A mere excuse for idleness; it has never achieved, and will never achieve any results of the slightest value.\" (Benjamin Jowett, British theologian, 1817-93)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 675.300 168.825 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2558.871 0.009\n", + "\n", + "GROMACS reminds you: \"There was no preconception on what to do\" (Daft Punk)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s 4500, remaining wall clock time: 101 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 683.395 170.849 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2528.560 0.009\n", + "\n", + "GROMACS reminds you: \"The easiest way to scale well is to have bad single-core performance\" (Blind Freddie)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s 5000, remaining wall clock time: 126 s , remaining wall clock time: 136 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 683.647 170.912 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2527.629 0.009\n", + "\n", + "GROMACS reminds you: \"Mathematics is like love; a simple idea, but it can get complicated.\" (Anonymous)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 658.028 164.507 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2626.036 0.009\n", + "\n", + "GROMACS reminds you: \"The most exciting phrase to hear in science, the one that heralds new discoveries, is not \"Eureka\" but \"That's funny...\".\" (Isaac Asimov)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in water'\n", + "250000 steps, 5000.0 ps.\n", + "step 249900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 250000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 657.966 164.492 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2626.283 0.009\n", + "\n", + "GROMACS reminds you: \"I see they found out the universe is 80 million years older than we thought. It's also been lying about its weight.\" (Bill Maher)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + ] + } + ], + "source": [ + "for dir_ in gwat.fep_dirs():\n", + " r = gromacs.run.MDrunner(\n", + " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=\"md.xvg\"\n", + " )\n", + " r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Finding dgdl xvg files, reading with stride=1 permissive=False.\n", + "mdpow.fep : INFO Analysis stride is 1.\n", + "mdpow.fep : INFO Analyzing stored data.\n", + "mdpow.fep : INFO [BENZ coulomb] Computing averages and errors for 5 lambda values.\n", + "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", + "mdpow.fep : INFO [BENZ vdw] Computing averages and errors for 16 lambda values.\n", + "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", + "mdpow.fep : INFO DeltaG0 = -(DeltaG_coul + DeltaG_vdw)\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (coulomb) -34014.8 (4.01) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (vdw) -34012 (2.23) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (Gibbs) 68026.8 (4.59) kJ/mol\n" + ] + }, + { + "data": { + "image/png": "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", + "text/plain": [ + "
" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "gwat.collect_alchemlyb()\n", + "gwat.analyze_alchemlyb()\n", + "gwat.plot()" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top] Created topology 'system.top' that includes 'martini_v3.0.0_small_molecules_v1.itp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation] Solvating with water '/home/awsm/MDPOW/doc/examples/martini/octanol.gro'...\n", + " :-) GROMACS - gmx editconf, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 4.0\n", + "\n", + "\n", + "GROMACS reminds you: \"C is not a high-level language.\" (Brian Kernighan, C author)\n", + "\n", + " :-) GROMACS - gmx solvate, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx solvate -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -cp boxed.gro -cs /home/awsm/MDPOW/doc/examples/martini/octanol.gro -o solvated.gro\n", + "\n", + "Reading solute configuration\n", + "Reading solvent configuration\n", + "\n", + "Initialising inter-atomic distances...\n", + "Generating solvent configuration\n", + "Will generate new solvent configuration of 2x2x2 boxes\n", + "Solvent box contains 5943 atoms in 1981 residues\n", + "Removed 828 solvent atoms due to solvent-solvent overlap\n", + "Removed 3 solvent atoms due to solute-solvent overlap\n", + "Sorting configuration\n", + "Found 1 molecule type:\n", + " OCO ( 3 atoms): 1704 residues\n", + "Generated solvent containing 5112 atoms in 1704 residues\n", + "Writing generated configuration to solvated.gro\n", + "\n", + "Output configuration contains 5115 atoms in 1705 residues\n", + "Volume : 399.981 (nm^3)\n", + "Density : 389.199 (g/l)\n", + "Number of solvent molecules: 1704 \n", + "\n", + "Processing topology\n", + "\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/#system.top.1#\n", + "\n", + "GROMACS reminds you: \"C is not a high-level language.\" (Brian Kernighan, C author)\n", + "\n", + "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/octanol.gro\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Note that major changes are planned in future for editconf, to improve usability and utility.\n", + "Read 3 atoms\n", + "Volume: 4050 nm^3, corresponds to roughly 1822500 electrons\n", + "No velocities found\n", + " system size : 0.210 0.160 0.248 (nm)\n", + " diameter : 0.270 (nm)\n", + " center : 2.987 0.606 2.315 (nm)\n", + " box vectors : 15.000 15.000 18.000 (nm)\n", + " box angles : 90.00 90.00 90.00 (degrees)\n", + " box volume :4050.00 (nm^3)\n", + " shift : 3.216 5.597 0.609 (nm)\n", + "new center : 6.203 6.203 2.924 (nm)\n", + "new box vectors : 8.270 8.270 8.270 (nm)\n", + "new box angles : 60.00 60.00 90.00 (degrees)\n", + "new box volume : 399.98 (nm^3)\n", + "\n", + "WARNING: Masses and atomic (Van der Waals) radii will be guessed\n", + " based on residue and atom names, since they could not be\n", + " definitively assigned from the information in your input\n", + " files. These guessed numbers might deviate from the mass\n", + " and radius of the atom type. Please check the output\n", + " files if necessary. Note, that this functionality may\n", + " be removed in a future GROMACS version. Please, consider\n", + " using another file format for your input.\n", + "\n", + "NOTE: From version 5.0 gmx solvate uses the Van der Waals radii\n", + "from the source below. This means the results may be different\n", + "compared to previous GROMACS versions.\n", + "\n", + "++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n", + "A. Bondi\n", + "van der Waals Volumes and Radii\n", + "J. Phys. Chem. 68 (1964) pp. 441-451\n", + "-------- -------- --- Thank You --- -------- --------\n", + "\n", + "Adding line for 1704 solvent molecules with resname (OCO) to topology file (/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top)\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.cbook: INFO system total charge qtot = 0\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation] After solvation: total charge qtot = 0 = 0\n", + "gromacs.cbook: INFO system total charge qtot = 0\n", + "gromacs.setup: INFO Building the main index file 'main.ndx'...\n", + " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx make_ndx -f ionized.tpr -o main.ndx\n", + "\n", + "\n", + "Reading structure file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "\n", + "GROMACS reminds you: \"You Leave Me Dry\" (P.J. Harvey)\n", + "\n", + " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx make_ndx -f ionized.tpr -n main.ndx -o main.ndx\n", + "\n", + "\n", + "Reading structure file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.1#\n", + "\n", + "GROMACS reminds you: \"You Leave Me Dry\" (P.J. Harvey)\n", + "\n", + " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx trjconv -ur compact -center -boxcenter tric -pbc mol -f ionized.gro -s ionized.tpr -o compact.pdb -n main.ndx\n", + "\n", + "Will write pdb: Protein data bank file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Group 0 ( System) has 5115 elements\n", + "Group 1 ( Other) has 5115 elements\n", + "Group 2 ( BENZ) has 3 elements\n", + "Group 3 ( OCO) has 5112 elements\n", + "Group 4 ( __main__) has 3 elements\n", + "Group 5 (__environment__) has 5112 elements\n", + "Select a group: Group 0 ( System) has 5115 elements\n", + "Group 1 ( Other) has 5115 elements\n", + "Group 2 ( BENZ) has 3 elements\n", + "Group 3 ( OCO) has 5112 elements\n", + "Group 4 ( __main__) has 3 elements\n", + "Group 5 (__environment__) has 5112 elements\n", + "Select a group: Reading frames from gro file 'This is an auto generated system', 5115 atoms.\n", + "Reading frame 0 time 0.000 \n", + "Precision of ionized.gro is 0.001 (nm)\n", + "Last frame 0 time 0.000 \n", + " -> frame 0 time 0.000 \n", + "Last written: frame 0 time 0.000\n", + "\n", + "\n", + "GROMACS reminds you: \"You Leave Me Dry\" (P.J. Harvey)\n", + "\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -f /tmp/tmpwoe68rau.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -nov\n", + "\n", + "\n", + "NOTE 1 [file /tmp/tmpwoe68rau.mdp]:\n", + " For a correct single-point energy evaluation with nsteps = 0, use\n", + " continuation = yes to avoid constraining the input coordinates.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Note that major changes are planned in future for trjconv, to improve usability and utility.\n", + "Select group for centering\n", + "Selected 4: '__main__'\n", + "Select group for output\n", + "Selected 0: 'System'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "NOTE 2 [file system.top, line 28]:\n", + " For energy conservation with LINCS, lincs_iter should be 2 or larger.\n", + "\n", + "\n", + "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", + "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "\n", + "NOTE 3 [file /tmp/tmpwoe68rau.mdp]:\n", + " NVE simulation with an initial temperature of zero: will use a Verlet\n", + " buffer of 10%. Check your energy drift!\n", + "\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "GROMACS reminds you: \"Research ! A mere excuse for idleness; it has never achieved, and will never achieve any results of the slightest value.\" (Benjamin Jowett, British theologian, 1817-93)\n", + "\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top', mdp='em.mdp' ...\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'em.mdp': ['maxwarn', 'pp']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'maxwarn': 1, 'pp': 'processed.top'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'maxwarn': 1, 'pp': 'processed.top'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em\n", + "Command line:\n", + " gmx grompp -f em.mdp -o em.tpr -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -r /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -maxwarn 1 -pp processed.top\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -394305602\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "Analysing residue names:\n", + "There are: 1705 Other residues\n", + "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", + "\n", + "This run will generate roughly 0 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", + "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "\n", + "GROMACS reminds you: \"Research ! A mere excuse for idleness; it has never achieved, and will never achieve any results of the slightest value.\" (Benjamin Jowett, British theologian, 1817-93)\n", + "\n", + "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", + "(Note that energy minimization runs better with mdrun_d.)\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/run.py:423: AutoCorrectionWarning: No 'mdrun_d' binary found so trying 'mdrun' instead.\n", + "(Note that energy minimization runs better with mdrun_d.)\n", + " warnings.warn(wmsg, category=AutoCorrectionWarning)\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em\n", + "Command line:\n", + " gmx mdrun -v -stepout 10 -deffnm em -c em.pdb\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1843264573\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "Analysing residue names:\n", + "There are: 1705 Other residues\n", + "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", + "\n", + "This run will generate roughly 1 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Reading file em.tpr, VERSION 2023.2 (single precision)\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "\n", + "Steepest Descents:\n", + " Tolerance (Fmax) = 1.00000e+01\n", + " Number of steps = 1000\n", + "Step= 0, Dmax= 1.0e-02 nm, Epot= 1.02801e+07 Fmax= 2.05315e+07, atom= 5083\n", + "Step= 1, Dmax= 1.0e-02 nm, Epot= 7.41994e+06 Fmax= 5.74654e+06, atom= 3110\n", + "Step= 2, Dmax= 1.2e-02 nm, Epot= 4.40326e+06 Fmax= 2.44532e+06, atom= 4997\n", + "Step= 3, Dmax= 1.4e-02 nm, Epot= 2.73794e+06 Fmax= 9.51879e+05, atom= 1685\n", + "Step= 4, Dmax= 1.7e-02 nm, Epot= 1.53428e+06 Fmax= 4.51665e+05, atom= 1684\n", + "Step= 5, Dmax= 2.1e-02 nm, Epot= 8.87445e+05 Fmax= 1.90248e+05, atom= 1990\n", + "Step= 6, Dmax= 2.5e-02 nm, Epot= 4.61156e+05 Fmax= 1.05731e+05, atom= 3691\n", + "Step= 7, Dmax= 3.0e-02 nm, Epot= 2.59013e+05 Fmax= 7.39295e+04, atom= 3626\n", + "Step= 8, Dmax= 3.6e-02 nm, Epot= 1.57144e+05 Fmax= 4.51091e+04, atom= 3691\n", + "Step= 9, Dmax= 4.3e-02 nm, Epot= 8.70638e+04 Fmax= 3.11807e+04, atom= 3047\n", + "Step= 10, Dmax= 5.2e-02 nm, Epot= 4.74060e+04 Fmax= 1.09883e+05, atom= 3020\n", + "Step= 11, Dmax= 6.2e-02 nm, Epot= 3.89493e+04 Fmax= 1.54250e+04, atom= 1088\n", + "Step= 12, Dmax= 7.4e-02 nm, Epot= 6.83724e+03 Fmax= 1.68745e+04, atom= 1088\n", + "Step= 13, Dmax= 8.9e-02 nm, Epot= -4.12860e+03 Fmax= 1.03436e+04, atom= 1088\n", + "Step= 14, Dmax= 1.1e-01 nm, Epot= -1.13032e+04 Fmax= 1.60196e+05, atom= 4\n", + "Step= 15, Dmax= 1.3e-01 nm, Epot= -1.48685e+04 Fmax= 1.22377e+04, atom= 4\n", + "Step= 16, Dmax= 1.5e-01 nm, Epot= -2.01121e+04 Fmax= 3.01369e+04, atom= 4\n", + "Step= 17, Dmax= 1.8e-01 nm, Epot= -2.17950e+04 Fmax= 4.10930e+04, atom= 2520\n", + "Step= 18, Dmax= 2.2e-01 nm, Epot= -2.41455e+04 Fmax= 2.58498e+04, atom= 4\n", + "Step= 19, Dmax= 2.7e-01 nm, Epot= -2.66240e+04 Fmax= 2.69402e+04, atom= 835\n", + "Step= 23, Dmax= 4.0e-02 nm, Epot= -2.72905e+04 Fmax= 1.12462e+04, atom= 5360\n", + "Step= 24, Dmax= 4.8e-02 nm, Epot= -2.82618e+04 Fmax= 8.89258e+03, atom= 3110\n", + "Step= 25, Dmax= 5.8e-02 nm, Epot= -2.94485e+04 Fmax= 7.02500e+03, atom= 835\n", + "Step= 26, Dmax= 6.9e-02 nm, Epot= -3.10718e+04 Fmax= 4.20735e+03, atom= 835\n", + "Step= 27, Dmax= 8.3e-02 nm, Epot= -3.33640e+04 Fmax= 1.18144e+04, atom= 835\n", + "Step= 28, Dmax= 9.9e-02 nm, Epot= -3.46020e+04 Fmax= 2.13260e+03, atom= 3110\n", + "Step= 29, Dmax= 1.2e-01 nm, Epot= -3.82089e+04 Fmax= 4.27695e+04, atom= 3110\n", + "Step= 30, Dmax= 1.4e-01 nm, Epot= -3.94408e+04 Fmax= 2.82754e+03, atom= 536\n", + "Step= 31, Dmax= 1.7e-01 nm, Epot= -3.97104e+04 Fmax= 1.20557e+05, atom= 413\n", + "Step= 33, Dmax= 1.0e-01 nm, Epot= -4.13529e+04 Fmax= 3.83121e+04, atom= 413\n", + "Step= 34, Dmax= 1.2e-01 nm, Epot= -4.20900e+04 Fmax= 3.46040e+03, atom= 5051\n", + "Step= 35, Dmax= 1.5e-01 nm, Epot= -4.35923e+04 Fmax= 8.93873e+03, atom= 5051\n", + "Step= 36, Dmax= 1.8e-01 nm, Epot= -4.39487e+04 Fmax= 3.05296e+03, atom= 413\n", + "Step= 37, Dmax= 2.1e-01 nm, Epot= -4.53159e+04 Fmax= 8.39938e+03, atom= 5051\n", + "Step= 39, Dmax= 1.3e-01 nm, Epot= -4.58889e+04 Fmax= 6.37810e+03, atom= 4135\n", + "Step= 40, Dmax= 1.5e-01 nm, Epot= -4.66503e+04 Fmax= 2.17876e+03, atom= 413\n", + "Step= 42, Dmax= 9.2e-02 nm, Epot= -4.73329e+04 Fmax= 3.49740e+03, atom= 4130\n", + "Step= 43, Dmax= 1.1e-01 nm, Epot= -4.76411e+04 Fmax= 5.47566e+03, atom= 5050\n", + "Step= 44, Dmax= 1.3e-01 nm, Epot= -4.79772e+04 Fmax= 6.20737e+03, atom= 1883\n", + "Step= 45, Dmax= 1.6e-01 nm, Epot= -4.80615e+04 Fmax= 1.18165e+04, atom= 1883\n", + "Step= 47, Dmax= 9.6e-02 nm, Epot= -4.85170e+04 Fmax= 1.25836e+03, atom= 2244\n", + "Step= 48, Dmax= 1.1e-01 nm, Epot= -4.93841e+04 Fmax= 4.12020e+03, atom= 1883\n", + "Step= 49, Dmax= 1.4e-01 nm, Epot= -4.98325e+04 Fmax= 6.95321e+02, atom= 1883\n", + "Step= 51, Dmax= 8.3e-02 nm, Epot= -5.06075e+04 Fmax= 4.29779e+03, atom= 5062\n", + "Step= 52, Dmax= 9.9e-02 nm, Epot= -5.08344e+04 Fmax= 1.55311e+03, atom= 1684\n", + "Step= 54, Dmax= 6.0e-02 nm, Epot= -5.10811e+04 Fmax= 2.58606e+03, atom= 1684\n", + "Step= 55, Dmax= 7.1e-02 nm, Epot= -5.12316e+04 Fmax= 1.94541e+03, atom= 1684\n", + "Step= 56, Dmax= 8.6e-02 nm, Epot= -5.14540e+04 Fmax= 3.79274e+03, atom= 1684\n", + "Step= 57, Dmax= 1.0e-01 nm, Epot= -5.15757e+04 Fmax= 2.28648e+03, atom= 1684\n", + "Step= 58, Dmax= 1.2e-01 nm, Epot= -5.17068e+04 Fmax= 5.86852e+03, atom= 1684\n", + "Step= 59, Dmax= 1.5e-01 nm, Epot= -5.17809e+04 Fmax= 4.05461e+03, atom= 1684\n", + "Step= 61, Dmax= 8.9e-02 nm, Epot= -5.21152e+04 Fmax= 1.19647e+03, atom= 5089\n", + "Step= 62, Dmax= 1.1e-01 nm, Epot= -5.24892e+04 Fmax= 1.98810e+03, atom= 1685\n", + "Step= 63, Dmax= 1.3e-01 nm, Epot= -5.25173e+04 Fmax= 3.38293e+03, atom= 1685\n", + "Step= 65, Dmax= 7.7e-02 nm, Epot= -5.28031e+04 Fmax= 1.59406e+03, atom= 15\n", + "Step= 66, Dmax= 9.2e-02 nm, Epot= -5.30527e+04 Fmax= 1.02223e+03, atom= 2171\n", + "Step= 67, Dmax= 1.1e-01 nm, Epot= -5.30732e+04 Fmax= 7.81743e+03, atom= 2171\n", + "Step= 68, Dmax= 1.3e-01 nm, Epot= -5.34332e+04 Fmax= 6.62480e+02, atom= 1684\n", + "Step= 70, Dmax= 8.0e-02 nm, Epot= -5.35749e+04 Fmax= 5.88957e+03, atom= 3179\n", + "Step= 71, Dmax= 9.6e-02 nm, Epot= -5.37497e+04 Fmax= 2.39396e+03, atom= 2567\n", + "Step= 72, Dmax= 1.1e-01 nm, Epot= -5.38901e+04 Fmax= 1.90550e+03, atom= 1079\n", + "Step= 73, Dmax= 1.4e-01 nm, Epot= -5.39738e+04 Fmax= 2.74704e+03, atom= 2366\n", + "Step= 75, Dmax= 8.3e-02 nm, Epot= -5.41336e+04 Fmax= 2.65971e+03, atom= 4446\n", + "Step= 77, Dmax= 5.0e-02 nm, Epot= -5.42250e+04 Fmax= 1.30975e+03, atom= 3046\n", + "Step= 78, Dmax= 5.9e-02 nm, Epot= -5.43393e+04 Fmax= 8.65460e+02, atom= 3046\n", + "Step= 79, Dmax= 7.1e-02 nm, Epot= -5.44704e+04 Fmax= 1.58444e+03, atom= 3046\n", + "Step= 80, Dmax= 8.6e-02 nm, Epot= -5.45726e+04 Fmax= 1.36866e+03, atom= 3046\n", + "Step= 81, Dmax= 1.0e-01 nm, Epot= -5.46030e+04 Fmax= 5.03876e+03, atom= 444\n", + "Step= 82, Dmax= 1.2e-01 nm, Epot= -5.47013e+04 Fmax= 2.52246e+03, atom= 2366\n", + "Step= 83, Dmax= 1.5e-01 nm, Epot= -5.47871e+04 Fmax= 3.43336e+03, atom= 1079\n", + "Step= 84, Dmax= 1.8e-01 nm, Epot= -5.49199e+04 Fmax= 1.89007e+03, atom= 2559\n", + "Step= 85, Dmax= 2.1e-01 nm, Epot= -5.49722e+04 Fmax= 3.24062e+03, atom= 2559\n", + "Step= 87, Dmax= 1.3e-01 nm, Epot= -5.50446e+04 Fmax= 4.58713e+03, atom= 2760\n", + "Step= 89, Dmax= 7.7e-02 nm, Epot= -5.51553e+04 Fmax= 1.82867e+03, atom= 4360\n", + "Step= 90, Dmax= 9.2e-02 nm, Epot= -5.52639e+04 Fmax= 5.26539e+02, atom= 2261\n", + "Step= 91, Dmax= 1.1e-01 nm, Epot= -5.53684e+04 Fmax= 5.66826e+03, atom= 4360\n", + "Step= 92, Dmax= 1.3e-01 nm, Epot= -5.55561e+04 Fmax= 4.54173e+02, atom= 4360\n", + "Step= 93, Dmax= 1.6e-01 nm, Epot= -5.55593e+04 Fmax= 4.81414e+03, atom= 4360\n", + "Step= 95, Dmax= 9.5e-02 nm, Epot= -5.57775e+04 Fmax= 5.16815e+03, atom= 4360\n", + "Step= 96, Dmax= 1.1e-01 nm, Epot= -5.59213e+04 Fmax= 8.86091e+02, atom= 2568\n", + "Step= 97, Dmax= 1.4e-01 nm, Epot= -5.59392e+04 Fmax= 4.13422e+03, atom= 2568\n", + "Step= 99, Dmax= 8.2e-02 nm, Epot= -5.60849e+04 Fmax= 5.59378e+02, atom= 2760\n", + "Step= 100, Dmax= 9.9e-02 nm, Epot= -5.61778e+04 Fmax= 7.36354e+02, atom= 2261\n", + "Step= 102, Dmax= 5.9e-02 nm, Epot= -5.63295e+04 Fmax= 3.84610e+02, atom= 2567\n", + "Step= 103, Dmax= 7.1e-02 nm, Epot= -5.63583e+04 Fmax= 1.33306e+03, atom= 2567\n", + "Step= 104, Dmax= 8.5e-02 nm, Epot= -5.64837e+04 Fmax= 6.59975e+02, atom= 2567\n", + "Step= 106, Dmax= 5.1e-02 nm, Epot= -5.65690e+04 Fmax= 2.71290e+02, atom= 2567\n", + "Step= 107, Dmax= 6.2e-02 nm, Epot= -5.65777e+04 Fmax= 1.65116e+03, atom= 3180\n", + "Step= 108, Dmax= 7.4e-02 nm, Epot= -5.67310e+04 Fmax= 4.94173e+02, atom= 2567\n", + "Step= 109, Dmax= 8.9e-02 nm, Epot= -5.67486e+04 Fmax= 1.94536e+03, atom= 2567\n", + "Step= 110, Dmax= 1.1e-01 nm, Epot= -5.68570e+04 Fmax= 4.43982e+02, atom= 3179\n", + "Step= 112, Dmax= 6.4e-02 nm, Epot= -5.69402e+04 Fmax= 4.47751e+02, atom= 3179\n", + "Step= 113, Dmax= 7.7e-02 nm, Epot= -5.69597e+04 Fmax= 9.20285e+02, atom= 2139\n", + "Step= 114, Dmax= 9.2e-02 nm, Epot= -5.70078e+04 Fmax= 9.37800e+02, atom= 2139\n", + "Step= 116, Dmax= 5.5e-02 nm, Epot= -5.71175e+04 Fmax= 2.86563e+02, atom= 1078\n", + "Step= 117, Dmax= 6.6e-02 nm, Epot= -5.71881e+04 Fmax= 4.72104e+02, atom= 2567\n", + "Step= 119, Dmax= 4.0e-02 nm, Epot= -5.72505e+04 Fmax= 3.34971e+02, atom= 3179\n", + "Step= 120, Dmax= 4.8e-02 nm, Epot= -5.72684e+04 Fmax= 6.68821e+02, atom= 1088\n", + "Step= 121, Dmax= 5.7e-02 nm, Epot= -5.73208e+04 Fmax= 5.89958e+02, atom= 1088\n", + "Step= 122, Dmax= 6.9e-02 nm, Epot= -5.73273e+04 Fmax= 1.00541e+03, atom= 1088\n", + "Step= 123, Dmax= 8.2e-02 nm, Epot= -5.73823e+04 Fmax= 9.18556e+02, atom= 1088\n", + "Step= 125, Dmax= 4.9e-02 nm, Epot= -5.74540e+04 Fmax= 3.33559e+02, atom= 1088\n", + "Step= 126, Dmax= 5.9e-02 nm, Epot= -5.75094e+04 Fmax= 7.16891e+02, atom= 1088\n", + "Step= 127, Dmax= 7.1e-02 nm, Epot= -5.75464e+04 Fmax= 5.50998e+02, atom= 1088\n", + "Step= 128, Dmax= 8.5e-02 nm, Epot= -5.75679e+04 Fmax= 1.20153e+03, atom= 1088\n", + "Step= 129, Dmax= 1.0e-01 nm, Epot= -5.76115e+04 Fmax= 6.52398e+02, atom= 1088\n", + "Step= 131, Dmax= 6.1e-02 nm, Epot= -5.76713e+04 Fmax= 2.53581e+02, atom= 1088\n", + "Step= 133, Dmax= 3.7e-02 nm, Epot= -5.77124e+04 Fmax= 3.86314e+02, atom= 1088\n", + "Step= 134, Dmax= 4.4e-02 nm, Epot= -5.77482e+04 Fmax= 3.73108e+02, atom= 1088\n", + "Step= 135, Dmax= 5.3e-02 nm, Epot= -5.77629e+04 Fmax= 5.31183e+02, atom= 1088\n", + "Step= 136, Dmax= 6.4e-02 nm, Epot= -5.77879e+04 Fmax= 6.43519e+02, atom= 2750\n", + "Step= 138, Dmax= 3.8e-02 nm, Epot= -5.78558e+04 Fmax= 1.85832e+02, atom= 2750\n", + "Step= 139, Dmax= 4.6e-02 nm, Epot= -5.78925e+04 Fmax= 1.09288e+03, atom= 2750\n", + "Step= 140, Dmax= 5.5e-02 nm, Epot= -5.79367e+04 Fmax= 2.69548e+02, atom= 2750\n", + "Step= 141, Dmax= 6.6e-02 nm, Epot= -5.79484e+04 Fmax= 1.95160e+03, atom= 2750\n", + "Step= 142, Dmax= 7.9e-02 nm, Epot= -5.80068e+04 Fmax= 2.88227e+02, atom= 2750\n", + "Step= 144, Dmax= 4.8e-02 nm, Epot= -5.80458e+04 Fmax= 3.98323e+02, atom= 2750\n", + "Step= 145, Dmax= 5.7e-02 nm, Epot= -5.80633e+04 Fmax= 5.81518e+02, atom= 2750\n", + "Step= 146, Dmax= 6.8e-02 nm, Epot= -5.80932e+04 Fmax= 6.58553e+02, atom= 2750\n", + "Step= 147, Dmax= 8.2e-02 nm, Epot= -5.80940e+04 Fmax= 7.38113e+02, atom= 2750\n", + "Step= 148, Dmax= 9.9e-02 nm, Epot= -5.80943e+04 Fmax= 1.21411e+03, atom= 2750\n", + "Step= 149, Dmax= 1.2e-01 nm, Epot= -5.81100e+04 Fmax= 9.10252e+02, atom= 2750\n", + "Step= 151, Dmax= 7.1e-02 nm, Epot= -5.82095e+04 Fmax= 2.71693e+02, atom= 1416\n", + "Step= 153, Dmax= 4.3e-02 nm, Epot= -5.82354e+04 Fmax= 3.70157e+02, atom= 1037\n", + "Step= 154, Dmax= 5.1e-02 nm, Epot= -5.82509e+04 Fmax= 5.47522e+02, atom= 1037\n", + "Step= 155, Dmax= 6.1e-02 nm, Epot= -5.82635e+04 Fmax= 5.14065e+02, atom= 1037\n", + "Step= 157, Dmax= 3.7e-02 nm, Epot= -5.83180e+04 Fmax= 1.92017e+02, atom= 5043\n", + "Step= 158, Dmax= 4.4e-02 nm, Epot= -5.83328e+04 Fmax= 9.64419e+02, atom= 4635\n", + "Step= 159, Dmax= 5.3e-02 nm, Epot= -5.83731e+04 Fmax= 3.20299e+02, atom= 4635\n", + "Step= 160, Dmax= 6.4e-02 nm, Epot= -5.83903e+04 Fmax= 9.33434e+02, atom= 4635\n", + "Step= 161, Dmax= 7.6e-02 nm, Epot= -5.84114e+04 Fmax= 4.89153e+02, atom= 4635\n", + "Step= 163, Dmax= 4.6e-02 nm, Epot= -5.84404e+04 Fmax= 3.90576e+02, atom= 2855\n", + "Step= 164, Dmax= 5.5e-02 nm, Epot= -5.84639e+04 Fmax= 3.89971e+02, atom= 285\n", + "Step= 166, Dmax= 3.3e-02 nm, Epot= -5.84896e+04 Fmax= 1.85394e+02, atom= 285\n", + "Step= 167, Dmax= 4.0e-02 nm, Epot= -5.85081e+04 Fmax= 6.35285e+02, atom= 285\n", + "Step= 168, Dmax= 4.7e-02 nm, Epot= -5.85385e+04 Fmax= 2.95014e+02, atom= 285\n", + "Step= 169, Dmax= 5.7e-02 nm, Epot= -5.85451e+04 Fmax= 9.77754e+02, atom= 285\n", + "Step= 170, Dmax= 6.8e-02 nm, Epot= -5.85778e+04 Fmax= 3.63391e+02, atom= 285\n", + "Step= 172, Dmax= 4.1e-02 nm, Epot= -5.86024e+04 Fmax= 2.02615e+02, atom= 5043\n", + "Step= 174, Dmax= 2.5e-02 nm, Epot= -5.86247e+04 Fmax= 2.03310e+02, atom= 2855\n", + "Step= 175, Dmax= 3.0e-02 nm, Epot= -5.86436e+04 Fmax= 2.96942e+02, atom= 285\n", + "Step= 176, Dmax= 3.5e-02 nm, Epot= -5.86611e+04 Fmax= 3.10824e+02, atom= 285\n", + "Step= 177, Dmax= 4.3e-02 nm, Epot= -5.86736e+04 Fmax= 4.93776e+02, atom= 285\n", + "Step= 178, Dmax= 5.1e-02 nm, Epot= -5.86940e+04 Fmax= 3.89987e+02, atom= 285\n", + "Step= 180, Dmax= 3.1e-02 nm, Epot= -5.87218e+04 Fmax= 1.06833e+02, atom= 5043\n", + "Step= 181, Dmax= 3.7e-02 nm, Epot= -5.87361e+04 Fmax= 6.44166e+02, atom= 4635\n", + "Step= 182, Dmax= 4.4e-02 nm, Epot= -5.87811e+04 Fmax= 3.19544e+02, atom= 4635\n", + "Step= 183, Dmax= 5.3e-02 nm, Epot= -5.87921e+04 Fmax= 4.90715e+02, atom= 4635\n", + "Step= 184, Dmax= 6.3e-02 nm, Epot= -5.87959e+04 Fmax= 7.74901e+02, atom= 285\n", + "Step= 185, Dmax= 7.6e-02 nm, Epot= -5.88137e+04 Fmax= 5.99807e+02, atom= 285\n", + "Step= 187, Dmax= 4.6e-02 nm, Epot= -5.88498e+04 Fmax= 1.62855e+02, atom= 1551\n", + "Step= 188, Dmax= 5.5e-02 nm, Epot= -5.88566e+04 Fmax= 5.94842e+02, atom= 1550\n", + "Step= 189, Dmax= 6.6e-02 nm, Epot= -5.88797e+04 Fmax= 7.11423e+02, atom= 285\n", + "Step= 190, Dmax= 7.9e-02 nm, Epot= -5.88856e+04 Fmax= 6.80859e+02, atom= 4635\n", + "Step= 192, Dmax= 4.7e-02 nm, Epot= -5.89348e+04 Fmax= 2.08451e+02, atom= 5043\n", + "Step= 193, Dmax= 5.7e-02 nm, Epot= -5.89433e+04 Fmax= 6.04278e+02, atom= 4635\n", + "Step= 194, Dmax= 6.8e-02 nm, Epot= -5.89509e+04 Fmax= 9.42196e+02, atom= 4635\n", + "Step= 195, Dmax= 8.2e-02 nm, Epot= -5.89724e+04 Fmax= 7.30556e+02, atom= 285\n", + "Step= 196, Dmax= 9.8e-02 nm, Epot= -5.89776e+04 Fmax= 5.60661e+02, atom= 285\n", + "Step= 198, Dmax= 5.9e-02 nm, Epot= -5.90097e+04 Fmax= 3.13266e+02, atom= 284\n", + "Step= 200, Dmax= 3.5e-02 nm, Epot= -5.90345e+04 Fmax= 2.61433e+02, atom= 284\n", + "Step= 201, Dmax= 4.2e-02 nm, Epot= -5.90393e+04 Fmax= 3.44039e+02, atom= 284\n", + "Step= 203, Dmax= 2.5e-02 nm, Epot= -5.90742e+04 Fmax= 6.14359e+01, atom= 4625\n", + "Step= 204, Dmax= 3.1e-02 nm, Epot= -5.90799e+04 Fmax= 4.51359e+02, atom= 4625\n", + "Step= 205, Dmax= 3.7e-02 nm, Epot= -5.91354e+04 Fmax= 1.74673e+02, atom= 2162\n", + "Step= 207, Dmax= 2.2e-02 nm, Epot= -5.91481e+04 Fmax= 1.95328e+02, atom= 2162\n", + "Step= 208, Dmax= 2.6e-02 nm, Epot= -5.91559e+04 Fmax= 2.55103e+02, atom= 2162\n", + "Step= 209, Dmax= 3.2e-02 nm, Epot= -5.91669e+04 Fmax= 2.86077e+02, atom= 2750\n", + "Step= 210, Dmax= 3.8e-02 nm, Epot= -5.91675e+04 Fmax= 3.50601e+02, atom= 2162\n", + "Step= 211, Dmax= 4.6e-02 nm, Epot= -5.91689e+04 Fmax= 4.72392e+02, atom= 2750\n", + "Step= 212, Dmax= 5.5e-02 nm, Epot= -5.91789e+04 Fmax= 4.46180e+02, atom= 2750\n", + "Step= 214, Dmax= 3.3e-02 nm, Epot= -5.92348e+04 Fmax= 9.62019e+01, atom= 1037\n", + "Step= 216, Dmax= 2.0e-02 nm, Epot= -5.92468e+04 Fmax= 2.07440e+02, atom= 1037\n", + "Step= 217, Dmax= 2.4e-02 nm, Epot= -5.92606e+04 Fmax= 2.08207e+02, atom= 1037\n", + "Step= 218, Dmax= 2.8e-02 nm, Epot= -5.92666e+04 Fmax= 2.65871e+02, atom= 1037\n", + "Step= 219, Dmax= 3.4e-02 nm, Epot= -5.92731e+04 Fmax= 3.31445e+02, atom= 1037\n", + "Step= 220, Dmax= 4.1e-02 nm, Epot= -5.92789e+04 Fmax= 3.56153e+02, atom= 1037\n", + "Step= 222, Dmax= 2.5e-02 nm, Epot= -5.93179e+04 Fmax= 5.21486e+01, atom= 1037\n", + "Step= 223, Dmax= 2.9e-02 nm, Epot= -5.93196e+04 Fmax= 4.67079e+02, atom= 5050\n", + "Step= 224, Dmax= 3.5e-02 nm, Epot= -5.93757e+04 Fmax= 1.66102e+02, atom= 5050\n", + "Step= 226, Dmax= 2.1e-02 nm, Epot= -5.93867e+04 Fmax= 1.66684e+02, atom= 5051\n", + "Step= 227, Dmax= 2.5e-02 nm, Epot= -5.93889e+04 Fmax= 2.47359e+02, atom= 1037\n", + "Step= 228, Dmax= 3.1e-02 nm, Epot= -5.93961e+04 Fmax= 2.66854e+02, atom= 1037\n", + "Step= 230, Dmax= 1.8e-02 nm, Epot= -5.94274e+04 Fmax= 5.09855e+01, atom= 5050\n", + "Step= 231, Dmax= 2.2e-02 nm, Epot= -5.94429e+04 Fmax= 3.58031e+02, atom= 5050\n", + "Step= 232, Dmax= 2.6e-02 nm, Epot= -5.94728e+04 Fmax= 1.08357e+02, atom= 5050\n", + "Step= 234, Dmax= 1.6e-02 nm, Epot= -5.94838e+04 Fmax= 1.43123e+02, atom= 5051\n", + "Step= 235, Dmax= 1.9e-02 nm, Epot= -5.94932e+04 Fmax= 1.72068e+02, atom= 5051\n", + "Step= 236, Dmax= 2.3e-02 nm, Epot= -5.95016e+04 Fmax= 2.04237e+02, atom= 5051\n", + "Step= 237, Dmax= 2.7e-02 nm, Epot= -5.95070e+04 Fmax= 2.48763e+02, atom= 5051\n", + "Step= 238, Dmax= 3.3e-02 nm, Epot= -5.95103e+04 Fmax= 2.89528e+02, atom= 5051\n", + "Step= 240, Dmax= 2.0e-02 nm, Epot= -5.95414e+04 Fmax= 5.12312e+01, atom= 5050\n", + "Step= 241, Dmax= 2.4e-02 nm, Epot= -5.95550e+04 Fmax= 3.89078e+02, atom= 5050\n", + "Step= 242, Dmax= 2.8e-02 nm, Epot= -5.95861e+04 Fmax= 1.10845e+02, atom= 5050\n", + "Step= 244, Dmax= 1.7e-02 nm, Epot= -5.95961e+04 Fmax= 1.58399e+02, atom= 5051\n", + "Step= 245, Dmax= 2.0e-02 nm, Epot= -5.96051e+04 Fmax= 1.78986e+02, atom= 5051\n", + "Step= 246, Dmax= 2.4e-02 nm, Epot= -5.96118e+04 Fmax= 2.22749e+02, atom= 5051\n", + "Step= 247, Dmax= 2.9e-02 nm, Epot= -5.96166e+04 Fmax= 2.61684e+02, atom= 5051\n", + "Step= 248, Dmax= 3.5e-02 nm, Epot= -5.96172e+04 Fmax= 3.13383e+02, atom= 5051\n", + "Step= 250, Dmax= 2.1e-02 nm, Epot= -5.96506e+04 Fmax= 4.86983e+01, atom= 5050\n", + "Step= 251, Dmax= 2.5e-02 nm, Epot= -5.96578e+04 Fmax= 4.31252e+02, atom= 5050\n", + "Step= 252, Dmax= 3.0e-02 nm, Epot= -5.96961e+04 Fmax= 1.11653e+02, atom= 5050\n", + "Step= 254, Dmax= 1.8e-02 nm, Epot= -5.97045e+04 Fmax= 1.70830e+02, atom= 5051\n", + "Step= 255, Dmax= 2.2e-02 nm, Epot= -5.97121e+04 Fmax= 1.91495e+02, atom= 5051\n", + "Step= 256, Dmax= 2.6e-02 nm, Epot= -5.97167e+04 Fmax= 2.38105e+02, atom= 5051\n", + "Step= 257, Dmax= 3.2e-02 nm, Epot= -5.97191e+04 Fmax= 2.79075e+02, atom= 5051\n", + "Step= 259, Dmax= 1.9e-02 nm, Epot= -5.97454e+04 Fmax= 4.23782e+01, atom= 1319\n", + "Step= 260, Dmax= 2.3e-02 nm, Epot= -5.97519e+04 Fmax= 3.81711e+02, atom= 1319\n", + "Step= 261, Dmax= 2.7e-02 nm, Epot= -5.97869e+04 Fmax= 1.28726e+02, atom= 1319\n", + "Step= 263, Dmax= 1.6e-02 nm, Epot= -5.97949e+04 Fmax= 1.65876e+02, atom= 1319\n", + "Step= 264, Dmax= 2.0e-02 nm, Epot= -5.98026e+04 Fmax= 1.75747e+02, atom= 1319\n", + "Step= 265, Dmax= 2.4e-02 nm, Epot= -5.98091e+04 Fmax= 2.40416e+02, atom= 1319\n", + "Step= 266, Dmax= 2.8e-02 nm, Epot= -5.98163e+04 Fmax= 2.55718e+02, atom= 1319\n", + "Step= 267, Dmax= 3.4e-02 nm, Epot= -5.98209e+04 Fmax= 3.39142e+02, atom= 1319\n", + "Step= 268, Dmax= 4.1e-02 nm, Epot= -5.98261e+04 Fmax= 3.75544e+02, atom= 1319\n", + "Step= 269, Dmax= 4.9e-02 nm, Epot= -5.98282e+04 Fmax= 4.73619e+02, atom= 1319\n", + "Step= 271, Dmax= 2.9e-02 nm, Epot= -5.98530e+04 Fmax= 6.18993e+01, atom= 1318\n", + "Step= 272, Dmax= 3.5e-02 nm, Epot= -5.98663e+04 Fmax= 6.46697e+02, atom= 1318\n", + "Step= 273, Dmax= 4.2e-02 nm, Epot= -5.98917e+04 Fmax= 1.65695e+02, atom= 1319\n", + "Step= 275, Dmax= 2.5e-02 nm, Epot= -5.98978e+04 Fmax= 2.94874e+02, atom= 1319\n", + "Step= 276, Dmax= 3.0e-02 nm, Epot= -5.99062e+04 Fmax= 2.35808e+02, atom= 1319\n", + "Step= 277, Dmax= 3.6e-02 nm, Epot= -5.99087e+04 Fmax= 4.06924e+02, atom= 1319\n", + "Step= 278, Dmax= 4.4e-02 nm, Epot= -5.99171e+04 Fmax= 3.61301e+02, atom= 1319\n", + "Step= 280, Dmax= 2.6e-02 nm, Epot= -5.99307e+04 Fmax= 8.87213e+01, atom= 1319\n", + "Step= 281, Dmax= 3.2e-02 nm, Epot= -5.99414e+04 Fmax= 4.18033e+02, atom= 1319\n", + "Step= 282, Dmax= 3.8e-02 nm, Epot= -5.99546e+04 Fmax= 2.32465e+02, atom= 1319\n", + "Step= 284, Dmax= 2.3e-02 nm, Epot= -5.99621e+04 Fmax= 1.65416e+02, atom= 1319\n", + "Step= 285, Dmax= 2.7e-02 nm, Epot= -5.99676e+04 Fmax= 3.08849e+02, atom= 1319\n", + "Step= 286, Dmax= 3.3e-02 nm, Epot= -5.99752e+04 Fmax= 2.63161e+02, atom= 1319\n", + "Step= 287, Dmax= 3.9e-02 nm, Epot= -5.99774e+04 Fmax= 4.18453e+02, atom= 1319\n", + "Step= 288, Dmax= 4.7e-02 nm, Epot= -5.99840e+04 Fmax= 4.04201e+02, atom= 1319\n", + "Step= 290, Dmax= 2.8e-02 nm, Epot= -5.99987e+04 Fmax= 7.64403e+01, atom= 1319\n", + "Step= 291, Dmax= 3.4e-02 nm, Epot= -6.00103e+04 Fmax= 4.72924e+02, atom= 1319\n", + "Step= 292, Dmax= 4.1e-02 nm, Epot= -6.00260e+04 Fmax= 2.28258e+02, atom= 1319\n", + "Step= 294, Dmax= 2.4e-02 nm, Epot= -6.00327e+04 Fmax= 2.01055e+02, atom= 1319\n", + "Step= 295, Dmax= 2.9e-02 nm, Epot= -6.00376e+04 Fmax= 3.03494e+02, atom= 1319\n", + "Step= 296, Dmax= 3.5e-02 nm, Epot= -6.00436e+04 Fmax= 3.08345e+02, atom= 1319\n", + "Step= 297, Dmax= 4.2e-02 nm, Epot= -6.00463e+04 Fmax= 4.17414e+02, atom= 1319\n", + "Step= 298, Dmax= 5.1e-02 nm, Epot= -6.00499e+04 Fmax= 4.61089e+02, atom= 1319\n", + "Step= 299, Dmax= 6.1e-02 nm, Epot= -6.00500e+04 Fmax= 5.76279e+02, atom= 1319\n", + "Step= 301, Dmax= 3.6e-02 nm, Epot= -6.00740e+04 Fmax= 6.92350e+01, atom= 1318\n", + "Step= 303, Dmax= 2.2e-02 nm, Epot= -6.00849e+04 Fmax= 2.97816e+02, atom= 1319\n", + "Step= 304, Dmax= 2.6e-02 nm, Epot= -6.00940e+04 Fmax= 1.74488e+02, atom= 1319\n", + "Step= 305, Dmax= 3.1e-02 nm, Epot= -6.00963e+04 Fmax= 3.76278e+02, atom= 1319\n", + "Step= 306, Dmax= 3.8e-02 nm, Epot= -6.01053e+04 Fmax= 2.84534e+02, atom= 1319\n", + "Step= 308, Dmax= 2.3e-02 nm, Epot= -6.01145e+04 Fmax= 1.02150e+02, atom= 1319\n", + "Step= 309, Dmax= 2.7e-02 nm, Epot= -6.01210e+04 Fmax= 3.51456e+02, atom= 1319\n", + "Step= 310, Dmax= 3.3e-02 nm, Epot= -6.01310e+04 Fmax= 2.05725e+02, atom= 1319\n", + "Step= 312, Dmax= 2.0e-02 nm, Epot= -6.01375e+04 Fmax= 1.32276e+02, atom= 1319\n", + "Step= 313, Dmax= 2.3e-02 nm, Epot= -6.01429e+04 Fmax= 2.71747e+02, atom= 1319\n", + "Step= 314, Dmax= 2.8e-02 nm, Epot= -6.01498e+04 Fmax= 2.17193e+02, atom= 1319\n", + "Step= 315, Dmax= 3.4e-02 nm, Epot= -6.01523e+04 Fmax= 3.63914e+02, atom= 1319\n", + "Step= 316, Dmax= 4.1e-02 nm, Epot= -6.01588e+04 Fmax= 3.39846e+02, atom= 1319\n", + "Step= 318, Dmax= 2.4e-02 nm, Epot= -6.01697e+04 Fmax= 7.37318e+01, atom= 1319\n", + "Step= 319, Dmax= 2.9e-02 nm, Epot= -6.01788e+04 Fmax= 4.13958e+02, atom= 1319\n", + "Step= 320, Dmax= 3.5e-02 nm, Epot= -6.01916e+04 Fmax= 1.86138e+02, atom= 1319\n", + "Step= 322, Dmax= 2.1e-02 nm, Epot= -6.01974e+04 Fmax= 1.78388e+02, atom= 1319\n", + "Step= 323, Dmax= 2.5e-02 nm, Epot= -6.02022e+04 Fmax= 2.51869e+02, atom= 1319\n", + "Step= 324, Dmax= 3.0e-02 nm, Epot= -6.02074e+04 Fmax= 2.70618e+02, atom= 1319\n", + "Step= 325, Dmax= 3.6e-02 nm, Epot= -6.02108e+04 Fmax= 3.49031e+02, atom= 1319\n", + "Step= 326, Dmax= 4.4e-02 nm, Epot= -6.02141e+04 Fmax= 4.02081e+02, atom= 1319\n", + "Step= 327, Dmax= 5.2e-02 nm, Epot= -6.02156e+04 Fmax= 4.86209e+02, atom= 1319\n", + "Step= 329, Dmax= 3.1e-02 nm, Epot= -6.02336e+04 Fmax= 5.71155e+01, atom= 1319\n", + "Step= 330, Dmax= 3.8e-02 nm, Epot= -6.02368e+04 Fmax= 6.64340e+02, atom= 1318\n", + "Step= 331, Dmax= 4.5e-02 nm, Epot= -6.02655e+04 Fmax= 1.83676e+02, atom= 1319\n", + "Step= 333, Dmax= 2.7e-02 nm, Epot= -6.02695e+04 Fmax= 2.91250e+02, atom= 1319\n", + "Step= 334, Dmax= 3.3e-02 nm, Epot= -6.02756e+04 Fmax= 2.63202e+02, atom= 1319\n", + "Step= 335, Dmax= 3.9e-02 nm, Epot= -6.02765e+04 Fmax= 4.03992e+02, atom= 1319\n", + "Step= 336, Dmax= 4.7e-02 nm, Epot= -6.02819e+04 Fmax= 3.98621e+02, atom= 1319\n", + "Step= 338, Dmax= 2.8e-02 nm, Epot= -6.02956e+04 Fmax= 7.60762e+01, atom= 1319\n", + "Step= 339, Dmax= 3.4e-02 nm, Epot= -6.03017e+04 Fmax= 4.77231e+02, atom= 1319\n", + "Step= 340, Dmax= 4.1e-02 nm, Epot= -6.03171e+04 Fmax= 2.15730e+02, atom= 1319\n", + "Step= 342, Dmax= 2.4e-02 nm, Epot= -6.03227e+04 Fmax= 2.03128e+02, atom= 1319\n", + "Step= 343, Dmax= 2.9e-02 nm, Epot= -6.03264e+04 Fmax= 2.89043e+02, atom= 1319\n", + "Step= 344, Dmax= 3.5e-02 nm, Epot= -6.03312e+04 Fmax= 3.08965e+02, atom= 1319\n", + "Step= 345, Dmax= 4.2e-02 nm, Epot= -6.03330e+04 Fmax= 4.00348e+02, atom= 1319\n", + "Step= 346, Dmax= 5.0e-02 nm, Epot= -6.03353e+04 Fmax= 4.58882e+02, atom= 1319\n", + "Step= 348, Dmax= 3.0e-02 nm, Epot= -6.03520e+04 Fmax= 5.05216e+01, atom= 1319\n", + "Step= 349, Dmax= 3.6e-02 nm, Epot= -6.03634e+04 Fmax= 5.51052e+02, atom= 1319\n", + "Step= 350, Dmax= 4.4e-02 nm, Epot= -6.03847e+04 Fmax= 2.08449e+02, atom= 1319\n", + "Step= 352, Dmax= 2.6e-02 nm, Epot= -6.03894e+04 Fmax= 2.48168e+02, atom= 1319\n", + "Step= 353, Dmax= 3.1e-02 nm, Epot= -6.03939e+04 Fmax= 2.78026e+02, atom= 1319\n", + "Step= 354, Dmax= 3.8e-02 nm, Epot= -6.03962e+04 Fmax= 3.63994e+02, atom= 1319\n", + "Step= 355, Dmax= 4.5e-02 nm, Epot= -6.04000e+04 Fmax= 3.95144e+02, atom= 1319\n", + "Step= 357, Dmax= 2.7e-02 nm, Epot= -6.04132e+04 Fmax= 6.51975e+01, atom= 1319\n", + "Step= 358, Dmax= 3.3e-02 nm, Epot= -6.04186e+04 Fmax= 4.91131e+02, atom= 1319\n", + "Step= 359, Dmax= 3.9e-02 nm, Epot= -6.04361e+04 Fmax= 1.93860e+02, atom= 1319\n", + "Step= 361, Dmax= 2.3e-02 nm, Epot= -6.04414e+04 Fmax= 2.04614e+02, atom= 1319\n", + "Step= 362, Dmax= 2.8e-02 nm, Epot= -6.04453e+04 Fmax= 2.67362e+02, atom= 1319\n", + "Step= 363, Dmax= 3.4e-02 nm, Epot= -6.04495e+04 Fmax= 3.00671e+02, atom= 1319\n", + "Step= 364, Dmax= 4.0e-02 nm, Epot= -6.04514e+04 Fmax= 3.83352e+02, atom= 1319\n", + "Step= 365, Dmax= 4.9e-02 nm, Epot= -6.04542e+04 Fmax= 4.30970e+02, atom= 1319\n", + "Step= 367, Dmax= 2.9e-02 nm, Epot= -6.04695e+04 Fmax= 6.18336e+01, atom= 1319\n", + "Step= 368, Dmax= 3.5e-02 nm, Epot= -6.04722e+04 Fmax= 5.46742e+02, atom= 1319\n", + "Step= 369, Dmax= 4.2e-02 nm, Epot= -6.04944e+04 Fmax= 1.96927e+02, atom= 1319\n", + "Step= 371, Dmax= 2.5e-02 nm, Epot= -6.04991e+04 Fmax= 2.32225e+02, atom= 1319\n", + "Step= 372, Dmax= 3.0e-02 nm, Epot= -6.05030e+04 Fmax= 2.73007e+02, atom= 1319\n", + "Step= 373, Dmax= 3.6e-02 nm, Epot= -6.05060e+04 Fmax= 3.36710e+02, atom= 1319\n", + "Step= 374, Dmax= 4.4e-02 nm, Epot= -6.05082e+04 Fmax= 3.96413e+02, atom= 1319\n", + "Step= 375, Dmax= 5.2e-02 nm, Epot= -6.05088e+04 Fmax= 4.76611e+02, atom= 1319\n", + "Step= 377, Dmax= 3.1e-02 nm, Epot= -6.05272e+04 Fmax= 5.16323e+01, atom= 1319\n", + "Step= 378, Dmax= 3.8e-02 nm, Epot= -6.05276e+04 Fmax= 6.14499e+02, atom= 1319\n", + "Step= 379, Dmax= 4.5e-02 nm, Epot= -6.05569e+04 Fmax= 2.03659e+02, atom= 1319\n", + "Step= 381, Dmax= 2.7e-02 nm, Epot= -6.05610e+04 Fmax= 2.60531e+02, atom= 1319\n", + "Step= 382, Dmax= 3.2e-02 nm, Epot= -6.05650e+04 Fmax= 2.79866e+02, atom= 1319\n", + "Step= 383, Dmax= 3.9e-02 nm, Epot= -6.05663e+04 Fmax= 3.74775e+02, atom= 1319\n", + "Step= 384, Dmax= 4.7e-02 nm, Epot= -6.05691e+04 Fmax= 4.11038e+02, atom= 1319\n", + "Step= 386, Dmax= 2.8e-02 nm, Epot= -6.05838e+04 Fmax= 5.79211e+01, atom= 1319\n", + "Step= 387, Dmax= 3.4e-02 nm, Epot= -6.05889e+04 Fmax= 4.89873e+02, atom= 1319\n", + "Step= 388, Dmax= 4.0e-02 nm, Epot= -6.06071e+04 Fmax= 1.97414e+02, atom= 1319\n", + "Step= 390, Dmax= 2.4e-02 nm, Epot= -6.06115e+04 Fmax= 2.17537e+02, atom= 1319\n", + "Step= 391, Dmax= 2.9e-02 nm, Epot= -6.06147e+04 Fmax= 2.68041e+02, atom= 1319\n", + "Step= 392, Dmax= 3.5e-02 nm, Epot= -6.06174e+04 Fmax= 3.21251e+02, atom= 1319\n", + "Step= 393, Dmax= 4.2e-02 nm, Epot= -6.06190e+04 Fmax= 3.79032e+02, atom= 1319\n", + "Step= 395, Dmax= 2.5e-02 nm, Epot= -6.06328e+04 Fmax= 4.36223e+01, atom= 1319\n", + "Step= 396, Dmax= 3.0e-02 nm, Epot= -6.06401e+04 Fmax= 4.74855e+02, atom= 1319\n", + "Step= 397, Dmax= 3.6e-02 nm, Epot= -6.06604e+04 Fmax= 1.57750e+02, atom= 1319\n", + "Step= 399, Dmax= 2.2e-02 nm, Epot= -6.06641e+04 Fmax= 2.12313e+02, atom= 1319\n", + "Step= 400, Dmax= 2.6e-02 nm, Epot= -6.06682e+04 Fmax= 2.24630e+02, atom= 1319\n", + "Step= 401, Dmax= 3.1e-02 nm, Epot= -6.06700e+04 Fmax= 3.00293e+02, atom= 1319\n", + "Step= 402, Dmax= 3.8e-02 nm, Epot= -6.06728e+04 Fmax= 3.31786e+02, atom= 1319\n", + "Step= 404, Dmax= 2.3e-02 nm, Epot= -6.06847e+04 Fmax= 4.53620e+01, atom= 1319\n", + "Step= 405, Dmax= 2.7e-02 nm, Epot= -6.06914e+04 Fmax= 4.01247e+02, atom= 1319\n", + "Step= 406, Dmax= 3.2e-02 nm, Epot= -6.07079e+04 Fmax= 1.48220e+02, atom= 1319\n", + "Step= 408, Dmax= 1.9e-02 nm, Epot= -6.07116e+04 Fmax= 1.84527e+02, atom= 1319\n", + "Step= 409, Dmax= 2.3e-02 nm, Epot= -6.07151e+04 Fmax= 2.06689e+02, atom= 1319\n", + "Step= 410, Dmax= 2.8e-02 nm, Epot= -6.07169e+04 Fmax= 2.67366e+02, atom= 1319\n", + "Step= 411, Dmax= 3.4e-02 nm, Epot= -6.07192e+04 Fmax= 2.96362e+02, atom= 1319\n", + "Step= 413, Dmax= 2.0e-02 nm, Epot= -6.07315e+04 Fmax= 4.34829e+01, atom= 1319\n", + "Step= 414, Dmax= 2.4e-02 nm, Epot= -6.07318e+04 Fmax= 3.67845e+02, atom= 1319\n", + "Step= 415, Dmax= 2.9e-02 nm, Epot= -6.07518e+04 Fmax= 1.31639e+02, atom= 1319\n", + "Step= 417, Dmax= 1.7e-02 nm, Epot= -6.07548e+04 Fmax= 1.63602e+02, atom= 1319\n", + "Step= 418, Dmax= 2.1e-02 nm, Epot= -6.07572e+04 Fmax= 1.88990e+02, atom= 1319\n", + "Step= 419, Dmax= 2.5e-02 nm, Epot= -6.07577e+04 Fmax= 2.32875e+02, atom= 1319\n", + "Step= 421, Dmax= 1.5e-02 nm, Epot= -6.07708e+04 Fmax= 3.30466e+01, atom= 2326\n", + "Step= 422, Dmax= 1.8e-02 nm, Epot= -6.07767e+04 Fmax= 3.04932e+02, atom= 2326\n", + "Step= 423, Dmax= 2.2e-02 nm, Epot= -6.07912e+04 Fmax= 9.78066e+01, atom= 1223\n", + "Step= 425, Dmax= 1.3e-02 nm, Epot= -6.07950e+04 Fmax= 1.25476e+02, atom= 1223\n", + "Step= 426, Dmax= 1.6e-02 nm, Epot= -6.07985e+04 Fmax= 1.45130e+02, atom= 1223\n", + "Step= 427, Dmax= 1.9e-02 nm, Epot= -6.08015e+04 Fmax= 1.89108e+02, atom= 1223\n", + "Step= 428, Dmax= 2.2e-02 nm, Epot= -6.08046e+04 Fmax= 2.04297e+02, atom= 1223\n", + "Step= 429, Dmax= 2.7e-02 nm, Epot= -6.08059e+04 Fmax= 2.74445e+02, atom= 1223\n", + "Step= 430, Dmax= 3.2e-02 nm, Epot= -6.08084e+04 Fmax= 2.93029e+02, atom= 1223\n", + "Step= 432, Dmax= 1.9e-02 nm, Epot= -6.08203e+04 Fmax= 4.92068e+01, atom= 1223\n", + "Step= 433, Dmax= 2.3e-02 nm, Epot= -6.08255e+04 Fmax= 3.74352e+02, atom= 1223\n", + "Step= 434, Dmax= 2.8e-02 nm, Epot= -6.08374e+04 Fmax= 1.59570e+02, atom= 1223\n", + "Step= 436, Dmax= 1.7e-02 nm, Epot= -6.08415e+04 Fmax= 1.18581e+02, atom= 1223\n", + "Step= 437, Dmax= 2.0e-02 nm, Epot= -6.08439e+04 Fmax= 2.38973e+02, atom= 1223\n", + "Step= 438, Dmax= 2.4e-02 nm, Epot= -6.08490e+04 Fmax= 1.78082e+02, atom= 1223\n", + "Step= 440, Dmax= 1.4e-02 nm, Epot= -6.08539e+04 Fmax= 7.59461e+01, atom= 1223\n", + "Step= 441, Dmax= 1.7e-02 nm, Epot= -6.08580e+04 Fmax= 2.27286e+02, atom= 1223\n", + "Step= 442, Dmax= 2.1e-02 nm, Epot= -6.08635e+04 Fmax= 1.44711e+02, atom= 1223\n", + "Step= 443, Dmax= 2.5e-02 nm, Epot= -6.08645e+04 Fmax= 2.95004e+02, atom= 1223\n", + "Step= 444, Dmax= 3.0e-02 nm, Epot= -6.08700e+04 Fmax= 2.32901e+02, atom= 1223\n", + "Step= 446, Dmax= 1.8e-02 nm, Epot= -6.08762e+04 Fmax= 7.04377e+01, atom= 1223\n", + "Step= 447, Dmax= 2.2e-02 nm, Epot= -6.08777e+04 Fmax= 3.43073e+02, atom= 1223\n", + "Step= 448, Dmax= 2.6e-02 nm, Epot= -6.08879e+04 Fmax= 1.24836e+02, atom= 1223\n", + "Step= 450, Dmax= 1.6e-02 nm, Epot= -6.08917e+04 Fmax= 1.42072e+02, atom= 1223\n", + "Step= 451, Dmax= 1.9e-02 nm, Epot= -6.08948e+04 Fmax= 1.81305e+02, atom= 1223\n", + "Step= 452, Dmax= 2.2e-02 nm, Epot= -6.08980e+04 Fmax= 2.14994e+02, atom= 1223\n", + "Step= 453, Dmax= 2.7e-02 nm, Epot= -6.09003e+04 Fmax= 2.53778e+02, atom= 1223\n", + "Step= 454, Dmax= 3.2e-02 nm, Epot= -6.09020e+04 Fmax= 3.13246e+02, atom= 1223\n", + "Step= 455, Dmax= 3.9e-02 nm, Epot= -6.09029e+04 Fmax= 3.64355e+02, atom= 1223\n", + "Step= 457, Dmax= 2.3e-02 nm, Epot= -6.09160e+04 Fmax= 4.65659e+01, atom= 1223\n", + "Step= 458, Dmax= 2.8e-02 nm, Epot= -6.09208e+04 Fmax= 4.79801e+02, atom= 1223\n", + "Step= 459, Dmax= 3.4e-02 nm, Epot= -6.09356e+04 Fmax= 1.97644e+02, atom= 1223\n", + "Step= 461, Dmax= 2.0e-02 nm, Epot= -6.09399e+04 Fmax= 1.28547e+02, atom= 1223\n", + "Step= 462, Dmax= 2.4e-02 nm, Epot= -6.09409e+04 Fmax= 3.01190e+02, atom= 1223\n", + "Step= 463, Dmax= 2.9e-02 nm, Epot= -6.09471e+04 Fmax= 1.97468e+02, atom= 1223\n", + "Step= 465, Dmax= 1.7e-02 nm, Epot= -6.09522e+04 Fmax= 1.00804e+02, atom= 1223\n", + "Step= 466, Dmax= 2.1e-02 nm, Epot= -6.09543e+04 Fmax= 2.63690e+02, atom= 1223\n", + "Step= 467, Dmax= 2.5e-02 nm, Epot= -6.09602e+04 Fmax= 1.78006e+02, atom= 1223\n", + "Step= 469, Dmax= 1.5e-02 nm, Epot= -6.09647e+04 Fmax= 7.47557e+01, atom= 1223\n", + "Step= 470, Dmax= 1.8e-02 nm, Epot= -6.09677e+04 Fmax= 2.55234e+02, atom= 1223\n", + "Step= 471, Dmax= 2.2e-02 nm, Epot= -6.09741e+04 Fmax= 1.22540e+02, atom= 1223\n", + "Step= 473, Dmax= 1.3e-02 nm, Epot= -6.09779e+04 Fmax= 1.02993e+02, atom= 1223\n", + "Step= 474, Dmax= 1.6e-02 nm, Epot= -6.09811e+04 Fmax= 1.64853e+02, atom= 1223\n", + "Step= 475, Dmax= 1.9e-02 nm, Epot= -6.09848e+04 Fmax= 1.64522e+02, atom= 1223\n", + "Step= 476, Dmax= 2.2e-02 nm, Epot= -6.09870e+04 Fmax= 2.23727e+02, atom= 1223\n", + "Step= 477, Dmax= 2.7e-02 nm, Epot= -6.09899e+04 Fmax= 2.47590e+02, atom= 1223\n", + "Step= 478, Dmax= 3.2e-02 nm, Epot= -6.09907e+04 Fmax= 3.14368e+02, atom= 1223\n", + "Step= 479, Dmax= 3.9e-02 nm, Epot= -6.09921e+04 Fmax= 3.58548e+02, atom= 1223\n", + "Step= 481, Dmax= 2.3e-02 nm, Epot= -6.10042e+04 Fmax= 6.45564e+01, atom= 2326\n", + "Step= 482, Dmax= 2.8e-02 nm, Epot= -6.10077e+04 Fmax= 4.22201e+02, atom= 2326\n", + "Step= 483, Dmax= 3.3e-02 nm, Epot= -6.10168e+04 Fmax= 1.82764e+02, atom= 1223\n", + "Step= 485, Dmax= 2.0e-02 nm, Epot= -6.10212e+04 Fmax= 1.44877e+02, atom= 1223\n", + "Step= 487, Dmax= 1.2e-02 nm, Epot= -6.10253e+04 Fmax= 6.19955e+01, atom= 1223\n", + "Step= 488, Dmax= 1.4e-02 nm, Epot= -6.10291e+04 Fmax= 2.01341e+02, atom= 1223\n", + "Step= 489, Dmax= 1.7e-02 nm, Epot= -6.10341e+04 Fmax= 1.01983e+02, atom= 1223\n", + "Step= 490, Dmax= 2.1e-02 nm, Epot= -6.10347e+04 Fmax= 2.78053e+02, atom= 1223\n", + "Step= 491, Dmax= 2.5e-02 nm, Epot= -6.10412e+04 Fmax= 1.59365e+02, atom= 1223\n", + "Step= 493, Dmax= 1.5e-02 nm, Epot= -6.10456e+04 Fmax= 9.52809e+01, atom= 1223\n", + "Step= 494, Dmax= 1.8e-02 nm, Epot= -6.10477e+04 Fmax= 2.16944e+02, atom= 1223\n", + "Step= 495, Dmax= 2.2e-02 nm, Epot= -6.10526e+04 Fmax= 1.62664e+02, atom= 1223\n", + "Step= 497, Dmax= 1.3e-02 nm, Epot= -6.10568e+04 Fmax= 5.81613e+01, atom= 1223\n", + "Step= 498, Dmax= 1.6e-02 nm, Epot= -6.10605e+04 Fmax= 2.30065e+02, atom= 1223\n", + "Step= 499, Dmax= 1.9e-02 nm, Epot= -6.10663e+04 Fmax= 9.80535e+01, atom= 1223\n", + "Step= 501, Dmax= 1.1e-02 nm, Epot= -6.10697e+04 Fmax= 9.64444e+01, atom= 1223\n", + "Step= 502, Dmax= 1.3e-02 nm, Epot= -6.10728e+04 Fmax= 1.33882e+02, atom= 1223\n", + "Step= 503, Dmax= 1.6e-02 nm, Epot= -6.10759e+04 Fmax= 1.50261e+02, atom= 1223\n", + "Step= 504, Dmax= 1.9e-02 nm, Epot= -6.10785e+04 Fmax= 1.83555e+02, atom= 1223\n", + "Step= 505, Dmax= 2.3e-02 nm, Epot= -6.10809e+04 Fmax= 2.23775e+02, atom= 1223\n", + "Step= 506, Dmax= 2.8e-02 nm, Epot= -6.10828e+04 Fmax= 2.58840e+02, atom= 1223\n", + "Step= 507, Dmax= 3.3e-02 nm, Epot= -6.10835e+04 Fmax= 3.24092e+02, atom= 1223\n", + "Step= 508, Dmax= 4.0e-02 nm, Epot= -6.10837e+04 Fmax= 3.73191e+02, atom= 1223\n", + "Step= 510, Dmax= 2.4e-02 nm, Epot= -6.10974e+04 Fmax= 4.94931e+01, atom= 2002\n", + "Step= 511, Dmax= 2.9e-02 nm, Epot= -6.10982e+04 Fmax= 4.71037e+02, atom= 1223\n", + "Step= 512, Dmax= 3.5e-02 nm, Epot= -6.11131e+04 Fmax= 2.19061e+02, atom= 1223\n", + "Step= 514, Dmax= 2.1e-02 nm, Epot= -6.11176e+04 Fmax= 1.18684e+02, atom= 1223\n", + "Step= 516, Dmax= 1.2e-02 nm, Epot= -6.11210e+04 Fmax= 9.84646e+01, atom= 1223\n", + "Step= 517, Dmax= 1.5e-02 nm, Epot= -6.11240e+04 Fmax= 1.54585e+02, atom= 1223\n", + "Step= 518, Dmax= 1.8e-02 nm, Epot= -6.11271e+04 Fmax= 1.58661e+02, atom= 1223\n", + "Step= 519, Dmax= 2.2e-02 nm, Epot= -6.11292e+04 Fmax= 2.11798e+02, atom= 1223\n", + "Step= 520, Dmax= 2.6e-02 nm, Epot= -6.11315e+04 Fmax= 2.37670e+02, atom= 1223\n", + "Step= 521, Dmax= 3.1e-02 nm, Epot= -6.11322e+04 Fmax= 2.99094e+02, atom= 1223\n", + "Step= 522, Dmax= 3.7e-02 nm, Epot= -6.11330e+04 Fmax= 3.44767e+02, atom= 1223\n", + "Step= 524, Dmax= 2.2e-02 nm, Epot= -6.11447e+04 Fmax= 5.97056e+01, atom= 2326\n", + "Step= 525, Dmax= 2.7e-02 nm, Epot= -6.11474e+04 Fmax= 4.00193e+02, atom= 2326\n", + "Step= 526, Dmax= 3.2e-02 nm, Epot= -6.11562e+04 Fmax= 1.77130e+02, atom= 1223\n", + "Step= 528, Dmax= 1.9e-02 nm, Epot= -6.11602e+04 Fmax= 1.38647e+02, atom= 1223\n", + "Step= 530, Dmax= 1.2e-02 nm, Epot= -6.11639e+04 Fmax= 6.03498e+01, atom= 1223\n", + "Step= 531, Dmax= 1.4e-02 nm, Epot= -6.11672e+04 Fmax= 1.89772e+02, atom= 1223\n", + "Step= 532, Dmax= 1.7e-02 nm, Epot= -6.11718e+04 Fmax= 1.00613e+02, atom= 1223\n", + "Step= 533, Dmax= 2.0e-02 nm, Epot= -6.11721e+04 Fmax= 2.60538e+02, atom= 1223\n", + "Step= 534, Dmax= 2.4e-02 nm, Epot= -6.11779e+04 Fmax= 1.57938e+02, atom= 1223\n", + "Step= 536, Dmax= 1.4e-02 nm, Epot= -6.11822e+04 Fmax= 8.63103e+01, atom= 1223\n", + "Step= 537, Dmax= 1.7e-02 nm, Epot= -6.11839e+04 Fmax= 2.13303e+02, atom= 1223\n", + "Step= 538, Dmax= 2.1e-02 nm, Epot= -6.11888e+04 Fmax= 1.49692e+02, atom= 1223\n", + "Step= 540, Dmax= 1.2e-02 nm, Epot= -6.11926e+04 Fmax= 6.22881e+01, atom= 1223\n", + "Step= 541, Dmax= 1.5e-02 nm, Epot= -6.11953e+04 Fmax= 2.08925e+02, atom= 1223\n", + "Step= 542, Dmax= 1.8e-02 nm, Epot= -6.12004e+04 Fmax= 1.03819e+02, atom= 1223\n", + "Step= 544, Dmax= 1.1e-02 nm, Epot= -6.12036e+04 Fmax= 8.21175e+01, atom= 1223\n", + "Step= 545, Dmax= 1.3e-02 nm, Epot= -6.12064e+04 Fmax= 1.39020e+02, atom= 1223\n", + "Step= 546, Dmax= 1.5e-02 nm, Epot= -6.12096e+04 Fmax= 1.32133e+02, atom= 1223\n", + "Step= 547, Dmax= 1.9e-02 nm, Epot= -6.12115e+04 Fmax= 1.88047e+02, atom= 1223\n", + "Step= 548, Dmax= 2.2e-02 nm, Epot= -6.12142e+04 Fmax= 2.00684e+02, atom= 1223\n", + "Step= 549, Dmax= 2.7e-02 nm, Epot= -6.12150e+04 Fmax= 2.62648e+02, atom= 1223\n", + "Step= 550, Dmax= 3.2e-02 nm, Epot= -6.12166e+04 Fmax= 2.94405e+02, atom= 1223\n", + "Step= 552, Dmax= 1.9e-02 nm, Epot= -6.12259e+04 Fmax= 5.23357e+01, atom= 2326\n", + "Step= 553, Dmax= 2.3e-02 nm, Epot= -6.12293e+04 Fmax= 3.43597e+02, atom= 2326\n", + "Step= 554, Dmax= 2.8e-02 nm, Epot= -6.12373e+04 Fmax= 1.53810e+02, atom= 1223\n", + "Step= 556, Dmax= 1.7e-02 nm, Epot= -6.12409e+04 Fmax= 1.21731e+02, atom= 1223\n", + "Step= 557, Dmax= 2.0e-02 nm, Epot= -6.12416e+04 Fmax= 2.24143e+02, atom= 1223\n", + "Step= 558, Dmax= 2.4e-02 nm, Epot= -6.12460e+04 Fmax= 1.91440e+02, atom= 1223\n", + "Step= 560, Dmax= 1.4e-02 nm, Epot= -6.12510e+04 Fmax= 5.48196e+01, atom= 1223\n", + "Step= 561, Dmax= 1.7e-02 nm, Epot= -6.12531e+04 Fmax= 2.69031e+02, atom= 1223\n", + "Step= 562, Dmax= 2.1e-02 nm, Epot= -6.12605e+04 Fmax= 1.00313e+02, atom= 1223\n", + "Step= 564, Dmax= 1.2e-02 nm, Epot= -6.12635e+04 Fmax= 1.10796e+02, atom= 1223\n", + "Step= 565, Dmax= 1.5e-02 nm, Epot= -6.12661e+04 Fmax= 1.44672e+02, atom= 1223\n", + "Step= 566, Dmax= 1.8e-02 nm, Epot= -6.12687e+04 Fmax= 1.67308e+02, atom= 1223\n", + "Step= 567, Dmax= 2.1e-02 nm, Epot= -6.12706e+04 Fmax= 2.02282e+02, atom= 1223\n", + "Step= 568, Dmax= 2.6e-02 nm, Epot= -6.12724e+04 Fmax= 2.45964e+02, atom= 1223\n", + "Step= 569, Dmax= 3.1e-02 nm, Epot= -6.12732e+04 Fmax= 2.88150e+02, atom= 1223\n", + "Step= 571, Dmax= 1.9e-02 nm, Epot= -6.12828e+04 Fmax= 3.52276e+01, atom= 2002\n", + "Step= 572, Dmax= 2.2e-02 nm, Epot= -6.12895e+04 Fmax= 3.37060e+02, atom= 1223\n", + "Step= 573, Dmax= 2.7e-02 nm, Epot= -6.12994e+04 Fmax= 1.66757e+02, atom= 1223\n", + "Step= 575, Dmax= 1.6e-02 nm, Epot= -6.13033e+04 Fmax= 9.76431e+01, atom= 1223\n", + "Step= 576, Dmax= 1.9e-02 nm, Epot= -6.13042e+04 Fmax= 2.41500e+02, atom= 1223\n", + "Step= 577, Dmax= 2.3e-02 nm, Epot= -6.13096e+04 Fmax= 1.55215e+02, atom= 1223\n", + "Step= 579, Dmax= 1.4e-02 nm, Epot= -6.13136e+04 Fmax= 8.21985e+01, atom= 1223\n", + "Step= 580, Dmax= 1.7e-02 nm, Epot= -6.13156e+04 Fmax= 2.05423e+02, atom= 1223\n", + "Step= 581, Dmax= 2.0e-02 nm, Epot= -6.13203e+04 Fmax= 1.41518e+02, atom= 1223\n", + "Step= 583, Dmax= 1.2e-02 nm, Epot= -6.13241e+04 Fmax= 6.04040e+01, atom= 1223\n", + "Step= 584, Dmax= 1.4e-02 nm, Epot= -6.13270e+04 Fmax= 1.96301e+02, atom= 1223\n", + "Step= 585, Dmax= 1.7e-02 nm, Epot= -6.13321e+04 Fmax= 1.02305e+02, atom= 1223\n", + "Step= 587, Dmax= 1.0e-02 nm, Epot= -6.13353e+04 Fmax= 7.60511e+01, atom= 1223\n", + "Step= 588, Dmax= 1.2e-02 nm, Epot= -6.13383e+04 Fmax= 1.36678e+02, atom= 1223\n", + "Step= 589, Dmax= 1.5e-02 nm, Epot= -6.13417e+04 Fmax= 1.22432e+02, atom= 1223\n", + "Step= 590, Dmax= 1.8e-02 nm, Epot= -6.13436e+04 Fmax= 1.85066e+02, atom= 1223\n", + "Step= 591, Dmax= 2.1e-02 nm, Epot= -6.13467e+04 Fmax= 1.86598e+02, atom= 1223\n", + "Step= 592, Dmax= 2.6e-02 nm, Epot= -6.13471e+04 Fmax= 2.58182e+02, atom= 1223\n", + "Step= 593, Dmax= 3.1e-02 nm, Epot= -6.13494e+04 Fmax= 2.74523e+02, atom= 1223\n", + "Step= 595, Dmax= 1.9e-02 nm, Epot= -6.13585e+04 Fmax= 5.13218e+01, atom= 2326\n", + "Step= 596, Dmax= 2.2e-02 nm, Epot= -6.13605e+04 Fmax= 3.35681e+02, atom= 2326\n", + "Step= 597, Dmax= 2.7e-02 nm, Epot= -6.13702e+04 Fmax= 1.48336e+02, atom= 1223\n", + "Step= 599, Dmax= 1.6e-02 nm, Epot= -6.13739e+04 Fmax= 1.16013e+02, atom= 1223\n", + "Step= 600, Dmax= 1.9e-02 nm, Epot= -6.13748e+04 Fmax= 2.15015e+02, atom= 1223\n", + "Step= 601, Dmax= 2.3e-02 nm, Epot= -6.13792e+04 Fmax= 1.82102e+02, atom= 1223\n", + "Step= 603, Dmax= 1.4e-02 nm, Epot= -6.13843e+04 Fmax= 5.32855e+01, atom= 1223\n", + "Step= 604, Dmax= 1.7e-02 nm, Epot= -6.13867e+04 Fmax= 2.51868e+02, atom= 1223\n", + "Step= 605, Dmax= 2.0e-02 nm, Epot= -6.13940e+04 Fmax= 9.92775e+01, atom= 1223\n", + "Step= 607, Dmax= 1.2e-02 nm, Epot= -6.13972e+04 Fmax= 1.03082e+02, atom= 1223\n", + "Step= 608, Dmax= 1.4e-02 nm, Epot= -6.13998e+04 Fmax= 1.41508e+02, atom= 1223\n", + "Step= 609, Dmax= 1.7e-02 nm, Epot= -6.14026e+04 Fmax= 1.55968e+02, atom= 1223\n", + "Step= 610, Dmax= 2.1e-02 nm, Epot= -6.14045e+04 Fmax= 1.97491e+02, atom= 1223\n", + "Step= 611, Dmax= 2.5e-02 nm, Epot= -6.14066e+04 Fmax= 2.30065e+02, atom= 1223\n", + "Step= 612, Dmax= 3.0e-02 nm, Epot= -6.14071e+04 Fmax= 2.80509e+02, atom= 1223\n", + "Step= 613, Dmax= 3.6e-02 nm, Epot= -6.14073e+04 Fmax= 3.32363e+02, atom= 1223\n", + "Step= 615, Dmax= 2.1e-02 nm, Epot= -6.14204e+04 Fmax= 5.60515e+01, atom= 2326\n", + "Step= 616, Dmax= 2.6e-02 nm, Epot= -6.14238e+04 Fmax= 3.65824e+02, atom= 2326\n", + "Step= 617, Dmax= 3.1e-02 nm, Epot= -6.14322e+04 Fmax= 1.67807e+02, atom= 1223\n", + "Step= 619, Dmax= 1.8e-02 nm, Epot= -6.14361e+04 Fmax= 1.34038e+02, atom= 1223\n", + "Step= 621, Dmax= 1.1e-02 nm, Epot= -6.14401e+04 Fmax= 5.50527e+01, atom= 1223\n", + "Step= 622, Dmax= 1.3e-02 nm, Epot= -6.14435e+04 Fmax= 1.78651e+02, atom= 1223\n", + "Step= 623, Dmax= 1.6e-02 nm, Epot= -6.14483e+04 Fmax= 9.60041e+01, atom= 1223\n", + "Step= 624, Dmax= 1.9e-02 nm, Epot= -6.14486e+04 Fmax= 2.41824e+02, atom= 1223\n", + "Step= 625, Dmax= 2.3e-02 nm, Epot= -6.14546e+04 Fmax= 1.53190e+02, atom= 1223\n", + "Step= 627, Dmax= 1.4e-02 nm, Epot= -6.14590e+04 Fmax= 7.78358e+01, atom= 1223\n", + "Step= 628, Dmax= 1.7e-02 nm, Epot= -6.14606e+04 Fmax= 2.05742e+02, atom= 1223\n", + "Step= 629, Dmax= 2.0e-02 nm, Epot= -6.14660e+04 Fmax= 1.35763e+02, atom= 1223\n", + "Step= 631, Dmax= 1.2e-02 nm, Epot= -6.14699e+04 Fmax= 6.48805e+01, atom= 1223\n", + "Step= 632, Dmax= 1.4e-02 nm, Epot= -6.14724e+04 Fmax= 1.86673e+02, atom= 1223\n", + "Step= 633, Dmax= 1.7e-02 nm, Epot= -6.14775e+04 Fmax= 1.07111e+02, atom= 1223\n", + "Step= 635, Dmax= 1.0e-02 nm, Epot= -6.14809e+04 Fmax= 6.79335e+01, atom= 1223\n", + "Step= 636, Dmax= 1.2e-02 nm, Epot= -6.14839e+04 Fmax= 1.41408e+02, atom= 1223\n", + "Step= 637, Dmax= 1.5e-02 nm, Epot= -6.14877e+04 Fmax= 1.13284e+02, atom= 1223\n", + "Step= 638, Dmax= 1.8e-02 nm, Epot= -6.14891e+04 Fmax= 1.89173e+02, atom= 1223\n", + "Step= 639, Dmax= 2.1e-02 nm, Epot= -6.14928e+04 Fmax= 1.76115e+02, atom= 1223\n", + "Step= 641, Dmax= 1.3e-02 nm, Epot= -6.14983e+04 Fmax= 3.97391e+01, atom= 1223\n", + "Step= 642, Dmax= 1.5e-02 nm, Epot= -6.15019e+04 Fmax= 2.42423e+02, atom= 1223\n", + "Step= 643, Dmax= 1.8e-02 nm, Epot= -6.15104e+04 Fmax= 8.07222e+01, atom= 1223\n", + "Step= 645, Dmax= 1.1e-02 nm, Epot= -6.15136e+04 Fmax= 1.05926e+02, atom= 1223\n", + "Step= 646, Dmax= 1.3e-02 nm, Epot= -6.15166e+04 Fmax= 1.17903e+02, atom= 1223\n", + "Step= 647, Dmax= 1.6e-02 nm, Epot= -6.15191e+04 Fmax= 1.55289e+02, atom= 1223\n", + "Step= 648, Dmax= 1.9e-02 nm, Epot= -6.15218e+04 Fmax= 1.67975e+02, atom= 1223\n", + "Step= 649, Dmax= 2.3e-02 nm, Epot= -6.15228e+04 Fmax= 2.24444e+02, atom= 1223\n", + "Step= 650, Dmax= 2.8e-02 nm, Epot= -6.15247e+04 Fmax= 2.41343e+02, atom= 1223\n", + "Step= 652, Dmax= 1.7e-02 nm, Epot= -6.15343e+04 Fmax= 4.47053e+01, atom= 2002\n", + "Step= 653, Dmax= 2.0e-02 nm, Epot= -6.15378e+04 Fmax= 2.82850e+02, atom= 2002\n", + "Step= 654, Dmax= 2.4e-02 nm, Epot= -6.15469e+04 Fmax= 1.28913e+02, atom= 2003\n", + "Step= 656, Dmax= 1.4e-02 nm, Epot= -6.15506e+04 Fmax= 1.11679e+02, atom= 2003\n", + "Step= 657, Dmax= 1.7e-02 nm, Epot= -6.15523e+04 Fmax= 1.81701e+02, atom= 2003\n", + "Step= 658, Dmax= 2.1e-02 nm, Epot= -6.15561e+04 Fmax= 1.61320e+02, atom= 2003\n", + "Step= 660, Dmax= 1.2e-02 nm, Epot= -6.15613e+04 Fmax= 5.08633e+01, atom= 2003\n", + "Step= 661, Dmax= 1.5e-02 nm, Epot= -6.15649e+04 Fmax= 1.95413e+02, atom= 2003\n", + "Step= 662, Dmax= 1.8e-02 nm, Epot= -6.15705e+04 Fmax= 1.14628e+02, atom= 2003\n", + "Step= 664, Dmax= 1.1e-02 nm, Epot= -6.15742e+04 Fmax= 6.40345e+01, atom= 2003\n", + "Step= 665, Dmax= 1.3e-02 nm, Epot= -6.15775e+04 Fmax= 1.54010e+02, atom= 2003\n", + "Step= 666, Dmax= 1.5e-02 nm, Epot= -6.15816e+04 Fmax= 1.01478e+02, atom= 2003\n", + "Step= 667, Dmax= 1.8e-02 nm, Epot= -6.15825e+04 Fmax= 2.14265e+02, atom= 2003\n", + "Step= 668, Dmax= 2.2e-02 nm, Epot= -6.15877e+04 Fmax= 1.53961e+02, atom= 2003\n", + "Step= 670, Dmax= 1.3e-02 nm, Epot= -6.15923e+04 Fmax= 7.17153e+01, atom= 2003\n", + "Step= 671, Dmax= 1.6e-02 nm, Epot= -6.15944e+04 Fmax= 1.94172e+02, atom= 2003\n", + "Step= 672, Dmax= 1.9e-02 nm, Epot= -6.15995e+04 Fmax= 1.34465e+02, atom= 2003\n", + "Step= 674, Dmax= 1.1e-02 nm, Epot= -6.16035e+04 Fmax= 5.76225e+01, atom= 2003\n", + "Step= 675, Dmax= 1.4e-02 nm, Epot= -6.16069e+04 Fmax= 1.72810e+02, atom= 2003\n", + "Step= 676, Dmax= 1.7e-02 nm, Epot= -6.16116e+04 Fmax= 1.01823e+02, atom= 2003\n", + "Step= 677, Dmax= 2.0e-02 nm, Epot= -6.16117e+04 Fmax= 2.34006e+02, atom= 2003\n", + "Step= 678, Dmax= 2.4e-02 nm, Epot= -6.16176e+04 Fmax= 1.61353e+02, atom= 2003\n", + "Step= 680, Dmax= 1.4e-02 nm, Epot= -6.16223e+04 Fmax= 7.88245e+01, atom= 2003\n", + "Step= 681, Dmax= 1.7e-02 nm, Epot= -6.16237e+04 Fmax= 2.08074e+02, atom= 2003\n", + "Step= 682, Dmax= 2.1e-02 nm, Epot= -6.16290e+04 Fmax= 1.42235e+02, atom= 2003\n", + "Step= 684, Dmax= 1.2e-02 nm, Epot= -6.16332e+04 Fmax= 6.41023e+01, atom= 2003\n", + "Step= 685, Dmax= 1.5e-02 nm, Epot= -6.16361e+04 Fmax= 1.80185e+02, atom= 2003\n", + "Step= 686, Dmax= 1.8e-02 nm, Epot= -6.16408e+04 Fmax= 1.14791e+02, atom= 2003\n", + "Step= 688, Dmax= 1.1e-02 nm, Epot= -6.16442e+04 Fmax= 6.38684e+01, atom= 2003\n", + "Step= 689, Dmax= 1.3e-02 nm, Epot= -6.16473e+04 Fmax= 1.49940e+02, atom= 2003\n", + "Step= 690, Dmax= 1.5e-02 nm, Epot= -6.16512e+04 Fmax= 1.09117e+02, atom= 2003\n", + "Step= 691, Dmax= 1.8e-02 nm, Epot= -6.16525e+04 Fmax= 1.97989e+02, atom= 2003\n", + "Step= 692, Dmax= 2.2e-02 nm, Epot= -6.16564e+04 Fmax= 1.75100e+02, atom= 2003\n", + "Step= 694, Dmax= 1.3e-02 nm, Epot= -6.16616e+04 Fmax= 4.58183e+01, atom= 2003\n", + "Step= 695, Dmax= 1.6e-02 nm, Epot= -6.16655e+04 Fmax= 2.11814e+02, atom= 2003\n", + "Step= 696, Dmax= 1.9e-02 nm, Epot= -6.16717e+04 Fmax= 1.04387e+02, atom= 2003\n", + "Step= 698, Dmax= 1.1e-02 nm, Epot= -6.16749e+04 Fmax= 8.76908e+01, atom= 2003\n", + "Step= 699, Dmax= 1.4e-02 nm, Epot= -6.16773e+04 Fmax= 1.41051e+02, atom= 2003\n", + "Step= 700, Dmax= 1.6e-02 nm, Epot= -6.16805e+04 Fmax= 1.35624e+02, atom= 2003\n", + "Step= 701, Dmax= 2.0e-02 nm, Epot= -6.16816e+04 Fmax= 1.93555e+02, atom= 2003\n", + "Step= 702, Dmax= 2.4e-02 nm, Epot= -6.16840e+04 Fmax= 2.05078e+02, atom= 2003\n", + "Step= 704, Dmax= 1.4e-02 nm, Epot= -6.16913e+04 Fmax= 3.17197e+01, atom= 2003\n", + "Step= 705, Dmax= 1.7e-02 nm, Epot= -6.16949e+04 Fmax= 2.39624e+02, atom= 2003\n", + "Step= 706, Dmax= 2.1e-02 nm, Epot= -6.17050e+04 Fmax= 1.16014e+02, atom= 368\n", + "Step= 708, Dmax= 1.2e-02 nm, Epot= -6.17085e+04 Fmax= 9.90791e+01, atom= 368\n", + "Step= 709, Dmax= 1.5e-02 nm, Epot= -6.17102e+04 Fmax= 1.58602e+02, atom= 368\n", + "Step= 710, Dmax= 1.8e-02 nm, Epot= -6.17137e+04 Fmax= 1.48940e+02, atom= 368\n", + "Step= 711, Dmax= 2.1e-02 nm, Epot= -6.17142e+04 Fmax= 2.22296e+02, atom= 368\n", + "Step= 712, Dmax= 2.6e-02 nm, Epot= -6.17176e+04 Fmax= 2.19836e+02, atom= 368\n", + "Step= 714, Dmax= 1.5e-02 nm, Epot= -6.17245e+04 Fmax= 4.82357e+01, atom= 368\n", + "Step= 715, Dmax= 1.8e-02 nm, Epot= -6.17270e+04 Fmax= 2.75294e+02, atom= 368\n", + "Step= 716, Dmax= 2.2e-02 nm, Epot= -6.17349e+04 Fmax= 1.21547e+02, atom= 368\n", + "Step= 718, Dmax= 1.3e-02 nm, Epot= -6.17380e+04 Fmax= 1.10529e+02, atom= 368\n", + "Step= 719, Dmax= 1.6e-02 nm, Epot= -6.17404e+04 Fmax= 1.64026e+02, atom= 368\n", + "Step= 720, Dmax= 1.9e-02 nm, Epot= -6.17433e+04 Fmax= 1.66327e+02, atom= 368\n", + "Step= 721, Dmax= 2.3e-02 nm, Epot= -6.17447e+04 Fmax= 2.30901e+02, atom= 368\n", + "Step= 722, Dmax= 2.7e-02 nm, Epot= -6.17474e+04 Fmax= 2.43478e+02, atom= 368\n", + "Step= 724, Dmax= 1.6e-02 nm, Epot= -6.17534e+04 Fmax= 4.37707e+01, atom= 368\n", + "Step= 725, Dmax= 2.0e-02 nm, Epot= -6.17569e+04 Fmax= 3.06569e+02, atom= 368\n", + "Step= 726, Dmax= 2.4e-02 nm, Epot= -6.17655e+04 Fmax= 1.23357e+02, atom= 368\n", + "Step= 728, Dmax= 1.4e-02 nm, Epot= -6.17685e+04 Fmax= 1.27029e+02, atom= 368\n", + "Step= 729, Dmax= 1.7e-02 nm, Epot= -6.17709e+04 Fmax= 1.66765e+02, atom= 368\n", + "Step= 730, Dmax= 2.0e-02 nm, Epot= -6.17735e+04 Fmax= 1.88374e+02, atom= 368\n", + "Step= 731, Dmax= 2.5e-02 nm, Epot= -6.17750e+04 Fmax= 2.37119e+02, atom= 368\n", + "Step= 732, Dmax= 2.9e-02 nm, Epot= -6.17770e+04 Fmax= 2.72256e+02, atom= 368\n", + "Step= 734, Dmax= 1.8e-02 nm, Epot= -6.17841e+04 Fmax= 3.70225e+01, atom= 369\n", + "Step= 735, Dmax= 2.1e-02 nm, Epot= -6.17883e+04 Fmax= 3.60829e+02, atom= 369\n", + "Step= 736, Dmax= 2.5e-02 nm, Epot= -6.17994e+04 Fmax= 1.03095e+02, atom= 368\n", + "Step= 738, Dmax= 1.5e-02 nm, Epot= -6.18018e+04 Fmax= 1.70097e+02, atom= 368\n", + "Step= 739, Dmax= 1.8e-02 nm, Epot= -6.18051e+04 Fmax= 1.48555e+02, atom= 368\n", + "Step= 740, Dmax= 2.2e-02 nm, Epot= -6.18063e+04 Fmax= 2.35406e+02, atom= 368\n", + "Step= 741, Dmax= 2.6e-02 nm, Epot= -6.18094e+04 Fmax= 2.23330e+02, atom= 368\n", + "Step= 743, Dmax= 1.6e-02 nm, Epot= -6.18151e+04 Fmax= 4.97477e+01, atom= 368\n", + "Step= 744, Dmax= 1.9e-02 nm, Epot= -6.18197e+04 Fmax= 2.62392e+02, atom= 368\n", + "Step= 745, Dmax= 2.3e-02 nm, Epot= -6.18258e+04 Fmax= 1.29486e+02, atom= 368\n", + "Step= 747, Dmax= 1.4e-02 nm, Epot= -6.18288e+04 Fmax= 1.08641e+02, atom= 368\n", + "Step= 748, Dmax= 1.6e-02 nm, Epot= -6.18312e+04 Fmax= 1.74175e+02, atom= 368\n", + "Step= 749, Dmax= 2.0e-02 nm, Epot= -6.18341e+04 Fmax= 1.67198e+02, atom= 368\n", + "Step= 750, Dmax= 2.4e-02 nm, Epot= -6.18353e+04 Fmax= 2.41594e+02, atom= 368\n", + "Step= 751, Dmax= 2.8e-02 nm, Epot= -6.18378e+04 Fmax= 2.49320e+02, atom= 368\n", + "Step= 753, Dmax= 1.7e-02 nm, Epot= -6.18443e+04 Fmax= 4.28431e+01, atom= 368\n", + "Step= 754, Dmax= 2.0e-02 nm, Epot= -6.18492e+04 Fmax= 2.97137e+02, atom= 368\n", + "Step= 755, Dmax= 2.5e-02 nm, Epot= -6.18571e+04 Fmax= 1.26726e+02, atom= 368\n", + "Step= 757, Dmax= 1.5e-02 nm, Epot= -6.18600e+04 Fmax= 1.29646e+02, atom= 368\n", + "Step= 758, Dmax= 1.8e-02 nm, Epot= -6.18621e+04 Fmax= 1.73592e+02, atom= 368\n", + "Step= 759, Dmax= 2.1e-02 nm, Epot= -6.18645e+04 Fmax= 1.92137e+02, atom= 368\n", + "Step= 760, Dmax= 2.5e-02 nm, Epot= -6.18657e+04 Fmax= 2.46347e+02, atom= 368\n", + "Step= 761, Dmax= 3.1e-02 nm, Epot= -6.18670e+04 Fmax= 2.79095e+02, atom= 368\n", + "Step= 763, Dmax= 1.8e-02 nm, Epot= -6.18756e+04 Fmax= 3.45257e+01, atom= 368\n", + "Step= 764, Dmax= 2.2e-02 nm, Epot= -6.18806e+04 Fmax= 3.31107e+02, atom= 368\n", + "Step= 765, Dmax= 2.6e-02 nm, Epot= -6.18916e+04 Fmax= 1.29041e+02, atom= 368\n", + "Step= 767, Dmax= 1.6e-02 nm, Epot= -6.18942e+04 Fmax= 1.48210e+02, atom= 368\n", + "Step= 768, Dmax= 1.9e-02 nm, Epot= -6.18964e+04 Fmax= 1.76917e+02, atom= 368\n", + "Step= 769, Dmax= 2.3e-02 nm, Epot= -6.18979e+04 Fmax= 2.15149e+02, atom= 368\n", + "Step= 770, Dmax= 2.7e-02 nm, Epot= -6.18991e+04 Fmax= 2.55259e+02, atom= 368\n", + "Step= 772, Dmax= 1.6e-02 nm, Epot= -6.19071e+04 Fmax= 2.75736e+01, atom= 368\n", + "Step= 773, Dmax= 2.0e-02 nm, Epot= -6.19079e+04 Fmax= 3.44267e+02, atom= 2750\n", + "Step= 774, Dmax= 2.4e-02 nm, Epot= -6.19247e+04 Fmax= 1.08612e+02, atom= 2750\n", + "Step= 776, Dmax= 1.4e-02 nm, Epot= -6.19271e+04 Fmax= 1.35035e+02, atom= 2750\n", + "Step= 777, Dmax= 1.7e-02 nm, Epot= -6.19289e+04 Fmax= 1.61560e+02, atom= 2750\n", + "Step= 778, Dmax= 2.0e-02 nm, Epot= -6.19307e+04 Fmax= 2.00973e+02, atom= 2750\n", + "Step= 779, Dmax= 2.4e-02 nm, Epot= -6.19318e+04 Fmax= 2.24575e+02, atom= 2750\n", + "Step= 781, Dmax= 1.5e-02 nm, Epot= -6.19398e+04 Fmax= 1.91633e+01, atom= 1037\n", + "Step= 782, Dmax= 1.8e-02 nm, Epot= -6.19463e+04 Fmax= 2.75170e+02, atom= 1037\n", + "Step= 783, Dmax= 2.1e-02 nm, Epot= -6.19616e+04 Fmax= 1.25706e+02, atom= 2750\n", + "Step= 785, Dmax= 1.3e-02 nm, Epot= -6.19646e+04 Fmax= 9.91287e+01, atom= 2750\n", + "Step= 786, Dmax= 1.5e-02 nm, Epot= -6.19660e+04 Fmax= 1.77579e+02, atom= 2750\n", + "Step= 787, Dmax= 1.8e-02 nm, Epot= -6.19693e+04 Fmax= 1.46723e+02, atom= 2750\n", + "Step= 789, Dmax= 1.1e-02 nm, Epot= -6.19733e+04 Fmax= 3.79304e+01, atom= 2750\n", + "Step= 790, Dmax= 1.3e-02 nm, Epot= -6.19767e+04 Fmax= 1.93656e+02, atom= 2750\n", + "Step= 791, Dmax= 1.6e-02 nm, Epot= -6.19827e+04 Fmax= 8.18299e+01, atom= 2750\n", + "Step= 793, Dmax= 9.5e-03 nm, Epot= -6.19852e+04 Fmax= 8.65966e+01, atom= 2750\n", + "Step= 794, Dmax= 1.1e-02 nm, Epot= -6.19878e+04 Fmax= 1.16394e+02, atom= 2750\n", + "Step= 795, Dmax= 1.4e-02 nm, Epot= -6.19901e+04 Fmax= 1.24825e+02, atom= 2750\n", + "Step= 796, Dmax= 1.6e-02 nm, Epot= -6.19921e+04 Fmax= 1.68551e+02, atom= 2750\n", + "Step= 797, Dmax= 2.0e-02 nm, Epot= -6.19942e+04 Fmax= 1.76615e+02, atom= 2750\n", + "Step= 798, Dmax= 2.4e-02 nm, Epot= -6.19950e+04 Fmax= 2.48557e+02, atom= 2750\n", + "Step= 799, Dmax= 2.8e-02 nm, Epot= -6.19967e+04 Fmax= 2.45580e+02, atom= 2750\n", + "Step= 801, Dmax= 1.7e-02 nm, Epot= -6.20046e+04 Fmax= 3.22618e+01, atom= 2750\n", + "Step= 803, Dmax= 1.0e-02 nm, Epot= -6.20090e+04 Fmax= 1.51622e+02, atom= 2750\n", + "Step= 804, Dmax= 1.2e-02 nm, Epot= -6.20134e+04 Fmax= 6.78330e+01, atom= 2750\n", + "Step= 805, Dmax= 1.5e-02 nm, Epot= -6.20151e+04 Fmax= 1.80441e+02, atom= 2750\n", + "Step= 806, Dmax= 1.8e-02 nm, Epot= -6.20194e+04 Fmax= 1.23844e+02, atom= 2750\n", + "Step= 808, Dmax= 1.1e-02 nm, Epot= -6.20226e+04 Fmax= 6.75862e+01, atom= 2750\n", + "Step= 809, Dmax= 1.3e-02 nm, Epot= -6.20249e+04 Fmax= 1.62270e+02, atom= 2750\n", + "Step= 810, Dmax= 1.5e-02 nm, Epot= -6.20282e+04 Fmax= 1.10923e+02, atom= 2750\n", + "Step= 811, Dmax= 1.8e-02 nm, Epot= -6.20290e+04 Fmax= 2.22463e+02, atom= 2750\n", + "Step= 812, Dmax= 2.2e-02 nm, Epot= -6.20326e+04 Fmax= 1.67805e+02, atom= 2750\n", + "Step= 814, Dmax= 1.3e-02 nm, Epot= -6.20368e+04 Fmax= 5.20848e+01, atom= 2750\n", + "Step= 815, Dmax= 1.6e-02 nm, Epot= -6.20387e+04 Fmax= 2.22083e+02, atom= 2750\n", + "Step= 816, Dmax= 1.9e-02 nm, Epot= -6.20448e+04 Fmax= 1.07316e+02, atom= 2750\n", + "Step= 818, Dmax= 1.1e-02 nm, Epot= -6.20474e+04 Fmax= 9.50686e+01, atom= 2750\n", + "Step= 819, Dmax= 1.4e-02 nm, Epot= -6.20496e+04 Fmax= 1.49584e+02, atom= 2750\n", + "Step= 820, Dmax= 1.6e-02 nm, Epot= -6.20522e+04 Fmax= 1.39899e+02, atom= 2750\n", + "Step= 821, Dmax= 2.0e-02 nm, Epot= -6.20535e+04 Fmax= 2.13977e+02, atom= 2750\n", + "Step= 822, Dmax= 2.4e-02 nm, Epot= -6.20560e+04 Fmax= 2.00165e+02, atom= 2750\n", + "Step= 824, Dmax= 1.4e-02 nm, Epot= -6.20613e+04 Fmax= 3.38868e+01, atom= 2750\n", + "Step= 825, Dmax= 1.7e-02 nm, Epot= -6.20648e+04 Fmax= 2.65216e+02, atom= 2750\n", + "Step= 826, Dmax= 2.0e-02 nm, Epot= -6.20738e+04 Fmax= 9.39634e+01, atom= 2750\n", + "Step= 828, Dmax= 1.2e-02 nm, Epot= -6.20762e+04 Fmax= 1.19392e+02, atom= 2750\n", + "Step= 829, Dmax= 1.5e-02 nm, Epot= -6.20786e+04 Fmax= 1.40910e+02, atom= 2750\n", + "Step= 830, Dmax= 1.8e-02 nm, Epot= -6.20805e+04 Fmax= 1.67102e+02, atom= 2750\n", + "Step= 831, Dmax= 2.1e-02 nm, Epot= -6.20824e+04 Fmax= 2.10474e+02, atom= 2750\n", + "Step= 832, Dmax= 2.5e-02 nm, Epot= -6.20837e+04 Fmax= 2.30599e+02, atom= 2750\n", + "Step= 833, Dmax= 3.0e-02 nm, Epot= -6.20837e+04 Fmax= 3.17050e+02, atom= 2750\n", + "Step= 834, Dmax= 3.6e-02 nm, Epot= -6.20844e+04 Fmax= 3.14592e+02, atom= 2750\n", + "Step= 836, Dmax= 2.2e-02 nm, Epot= -6.20957e+04 Fmax= 4.04836e+01, atom= 1037\n", + "Step= 838, Dmax= 1.3e-02 nm, Epot= -6.20990e+04 Fmax= 1.77233e+02, atom= 2750\n", + "Step= 839, Dmax= 1.6e-02 nm, Epot= -6.21040e+04 Fmax= 1.12088e+02, atom= 2750\n", + "Step= 840, Dmax= 1.9e-02 nm, Epot= -6.21041e+04 Fmax= 2.09887e+02, atom= 2750\n", + "Step= 841, Dmax= 2.3e-02 nm, Epot= -6.21080e+04 Fmax= 1.85533e+02, atom= 2750\n", + "Step= 843, Dmax= 1.4e-02 nm, Epot= -6.21124e+04 Fmax= 6.45958e+01, atom= 2750\n", + "Step= 844, Dmax= 1.6e-02 nm, Epot= -6.21141e+04 Fmax= 2.37687e+02, atom= 2750\n", + "Step= 845, Dmax= 2.0e-02 nm, Epot= -6.21189e+04 Fmax= 1.20446e+02, atom= 2750\n", + "Step= 847, Dmax= 1.2e-02 nm, Epot= -6.21217e+04 Fmax= 7.95349e+01, atom= 2750\n", + "Step= 848, Dmax= 1.4e-02 nm, Epot= -6.21236e+04 Fmax= 1.65943e+02, atom= 2750\n", + "Step= 849, Dmax= 1.7e-02 nm, Epot= -6.21269e+04 Fmax= 1.29655e+02, atom= 2750\n", + "Step= 850, Dmax= 2.0e-02 nm, Epot= -6.21272e+04 Fmax= 2.19874e+02, atom= 2750\n", + "Step= 851, Dmax= 2.4e-02 nm, Epot= -6.21305e+04 Fmax= 2.08640e+02, atom= 2750\n", + "Step= 853, Dmax= 1.5e-02 nm, Epot= -6.21354e+04 Fmax= 6.09002e+01, atom= 2750\n", + "Step= 854, Dmax= 1.8e-02 nm, Epot= -6.21369e+04 Fmax= 2.68250e+02, atom= 2750\n", + "Step= 855, Dmax= 2.1e-02 nm, Epot= -6.21425e+04 Fmax= 1.20175e+02, atom= 2750\n", + "Step= 857, Dmax= 1.3e-02 nm, Epot= -6.21452e+04 Fmax= 9.50631e+01, atom= 2750\n", + "Step= 858, Dmax= 1.5e-02 nm, Epot= -6.21470e+04 Fmax= 1.68258e+02, atom= 2750\n", + "Step= 859, Dmax= 1.8e-02 nm, Epot= -6.21500e+04 Fmax= 1.50537e+02, atom= 2750\n", + "Step= 860, Dmax= 2.2e-02 nm, Epot= -6.21502e+04 Fmax= 2.25493e+02, atom= 2750\n", + "Step= 861, Dmax= 2.6e-02 nm, Epot= -6.21529e+04 Fmax= 2.37605e+02, atom= 2750\n", + "Step= 863, Dmax= 1.6e-02 nm, Epot= -6.21587e+04 Fmax= 5.47983e+01, atom= 2750\n", + "Step= 864, Dmax= 1.9e-02 nm, Epot= -6.21603e+04 Fmax= 3.04818e+02, atom= 2750\n", + "Step= 865, Dmax= 2.3e-02 nm, Epot= -6.21669e+04 Fmax= 1.19078e+02, atom= 2750\n", + "Step= 867, Dmax= 1.4e-02 nm, Epot= -6.21695e+04 Fmax= 1.12533e+02, atom= 2750\n", + "Step= 868, Dmax= 1.6e-02 nm, Epot= -6.21711e+04 Fmax= 1.70236e+02, atom= 2750\n", + "Step= 869, Dmax= 2.0e-02 nm, Epot= -6.21737e+04 Fmax= 1.73636e+02, atom= 2750\n", + "Step= 870, Dmax= 2.3e-02 nm, Epot= -6.21739e+04 Fmax= 2.31386e+02, atom= 2750\n", + "Step= 871, Dmax= 2.8e-02 nm, Epot= -6.21758e+04 Fmax= 2.68993e+02, atom= 2750\n", + "Step= 873, Dmax= 1.7e-02 nm, Epot= -6.21826e+04 Fmax= 4.84076e+01, atom= 2750\n", + "Step= 874, Dmax= 2.0e-02 nm, Epot= -6.21844e+04 Fmax= 3.47355e+02, atom= 2750\n", + "Step= 875, Dmax= 2.4e-02 nm, Epot= -6.21921e+04 Fmax= 1.17833e+02, atom= 2750\n", + "Step= 877, Dmax= 1.5e-02 nm, Epot= -6.21944e+04 Fmax= 1.31259e+02, atom= 2750\n", + "Step= 878, Dmax= 1.8e-02 nm, Epot= -6.21958e+04 Fmax= 1.72611e+02, atom= 2750\n", + "Step= 879, Dmax= 2.1e-02 nm, Epot= -6.21978e+04 Fmax= 1.98336e+02, atom= 2750\n", + "Step= 880, Dmax= 2.5e-02 nm, Epot= -6.21983e+04 Fmax= 2.37885e+02, atom= 2750\n", + "Step= 881, Dmax= 3.0e-02 nm, Epot= -6.21991e+04 Fmax= 3.02513e+02, atom= 2750\n", + "Step= 883, Dmax= 1.8e-02 nm, Epot= -6.22073e+04 Fmax= 4.21541e+01, atom= 2750\n", + "Step= 884, Dmax= 2.2e-02 nm, Epot= -6.22094e+04 Fmax= 3.98904e+02, atom= 2750\n", + "Step= 885, Dmax= 2.6e-02 nm, Epot= -6.22184e+04 Fmax= 1.17094e+02, atom= 2750\n", + "Step= 887, Dmax= 1.6e-02 nm, Epot= -6.22204e+04 Fmax= 1.50826e+02, atom= 2750\n", + "Step= 888, Dmax= 1.9e-02 nm, Epot= -6.22220e+04 Fmax= 1.75637e+02, atom= 2750\n", + "Step= 889, Dmax= 2.3e-02 nm, Epot= -6.22234e+04 Fmax= 2.24598e+02, atom= 2750\n", + "Step= 890, Dmax= 2.7e-02 nm, Epot= -6.22242e+04 Fmax= 2.45050e+02, atom= 2750\n", + "Step= 892, Dmax= 1.6e-02 nm, Epot= -6.22309e+04 Fmax= 2.27688e+01, atom= 1037\n", + "Step= 893, Dmax= 2.0e-02 nm, Epot= -6.22355e+04 Fmax= 3.11486e+02, atom= 2750\n", + "Step= 894, Dmax= 2.3e-02 nm, Epot= -6.22485e+04 Fmax= 1.37326e+02, atom= 2750\n", + "Step= 896, Dmax= 1.4e-02 nm, Epot= -6.22508e+04 Fmax= 1.12125e+02, atom= 2750\n", + "Step= 897, Dmax= 1.7e-02 nm, Epot= -6.22521e+04 Fmax= 1.91929e+02, atom= 2750\n", + "Step= 898, Dmax= 2.0e-02 nm, Epot= -6.22546e+04 Fmax= 1.66074e+02, atom= 2750\n", + "Step= 900, Dmax= 1.2e-02 nm, Epot= -6.22583e+04 Fmax= 3.72284e+01, atom= 2750\n", + "Step= 901, Dmax= 1.5e-02 nm, Epot= -6.22612e+04 Fmax= 2.21501e+02, atom= 2750\n", + "Step= 902, Dmax= 1.7e-02 nm, Epot= -6.22671e+04 Fmax= 8.47179e+01, atom= 2750\n", + "Step= 904, Dmax= 1.0e-02 nm, Epot= -6.22694e+04 Fmax= 1.01163e+02, atom= 2750\n", + "Step= 905, Dmax= 1.3e-02 nm, Epot= -6.22715e+04 Fmax= 1.22760e+02, atom= 2750\n", + "Step= 906, Dmax= 1.5e-02 nm, Epot= -6.22732e+04 Fmax= 1.43909e+02, atom= 2750\n", + "Step= 907, Dmax= 1.8e-02 nm, Epot= -6.22749e+04 Fmax= 1.80170e+02, atom= 2750\n", + "Step= 908, Dmax= 2.2e-02 nm, Epot= -6.22762e+04 Fmax= 2.01256e+02, atom= 2750\n", + "Step= 909, Dmax= 2.6e-02 nm, Epot= -6.22768e+04 Fmax= 2.68729e+02, atom= 2750\n", + "Step= 910, Dmax= 3.1e-02 nm, Epot= -6.22773e+04 Fmax= 2.77247e+02, atom= 2750\n", + "Step= 912, Dmax= 1.9e-02 nm, Epot= -6.22860e+04 Fmax= 3.04031e+01, atom= 1037\n", + "Step= 914, Dmax= 1.1e-02 nm, Epot= -6.22899e+04 Fmax= 1.66516e+02, atom= 2750\n", + "Step= 915, Dmax= 1.4e-02 nm, Epot= -6.22944e+04 Fmax= 8.28680e+01, atom= 2750\n", + "Step= 916, Dmax= 1.6e-02 nm, Epot= -6.22951e+04 Fmax= 1.92190e+02, atom= 2750\n", + "Step= 917, Dmax= 1.9e-02 nm, Epot= -6.22987e+04 Fmax= 1.44973e+02, atom= 2750\n", + "Step= 919, Dmax= 1.2e-02 nm, Epot= -6.23019e+04 Fmax= 6.82966e+01, atom= 2750\n", + "Step= 920, Dmax= 1.4e-02 nm, Epot= -6.23035e+04 Fmax= 1.87706e+02, atom= 2750\n", + "Step= 921, Dmax= 1.7e-02 nm, Epot= -6.23068e+04 Fmax= 1.17433e+02, atom= 2750\n", + "Step= 923, Dmax= 1.0e-02 nm, Epot= -6.23094e+04 Fmax= 5.49337e+01, atom= 2750\n", + "Step= 924, Dmax= 1.2e-02 nm, Epot= -6.23116e+04 Fmax= 1.58267e+02, atom= 2750\n", + "Step= 925, Dmax= 1.5e-02 nm, Epot= -6.23149e+04 Fmax= 9.58326e+01, atom= 2750\n", + "Step= 926, Dmax= 1.7e-02 nm, Epot= -6.23151e+04 Fmax= 2.06015e+02, atom= 2750\n", + "Step= 927, Dmax= 2.1e-02 nm, Epot= -6.23189e+04 Fmax= 1.60837e+02, atom= 2750\n", + "Step= 929, Dmax= 1.3e-02 nm, Epot= -6.23223e+04 Fmax= 6.87621e+01, atom= 2750\n", + "Step= 930, Dmax= 1.5e-02 nm, Epot= -6.23235e+04 Fmax= 2.08350e+02, atom= 2750\n", + "Step= 931, Dmax= 1.8e-02 nm, Epot= -6.23272e+04 Fmax= 1.20806e+02, atom= 2750\n", + "Step= 933, Dmax= 1.1e-02 nm, Epot= -6.23299e+04 Fmax= 6.43351e+01, atom= 2750\n", + "Step= 934, Dmax= 1.3e-02 nm, Epot= -6.23316e+04 Fmax= 1.64205e+02, atom= 2750\n", + "Step= 935, Dmax= 1.6e-02 nm, Epot= -6.23349e+04 Fmax= 1.09254e+02, atom= 2750\n", + "Step= 937, Dmax= 9.4e-03 nm, Epot= -6.23373e+04 Fmax= 6.08007e+01, atom= 2750\n", + "Step= 938, Dmax= 1.1e-02 nm, Epot= -6.23395e+04 Fmax= 1.41628e+02, atom= 2750\n", + "Step= 939, Dmax= 1.4e-02 nm, Epot= -6.23421e+04 Fmax= 1.01490e+02, atom= 2750\n", + "Step= 940, Dmax= 1.6e-02 nm, Epot= -6.23430e+04 Fmax= 1.92695e+02, atom= 2750\n", + "Step= 941, Dmax= 1.9e-02 nm, Epot= -6.23457e+04 Fmax= 1.54793e+02, atom= 2750\n", + "Step= 943, Dmax= 1.2e-02 nm, Epot= -6.23491e+04 Fmax= 4.20879e+01, atom= 2750\n", + "Step= 944, Dmax= 1.4e-02 nm, Epot= -6.23513e+04 Fmax= 2.05820e+02, atom= 2750\n", + "Step= 945, Dmax= 1.7e-02 nm, Epot= -6.23565e+04 Fmax= 8.83032e+01, atom= 2750\n", + "Step= 947, Dmax= 1.0e-02 nm, Epot= -6.23586e+04 Fmax= 9.22018e+01, atom= 2750\n", + "Step= 948, Dmax= 1.2e-02 nm, Epot= -6.23605e+04 Fmax= 1.23843e+02, atom= 2750\n", + "Step= 949, Dmax= 1.5e-02 nm, Epot= -6.23624e+04 Fmax= 1.34223e+02, atom= 2750\n", + "Step= 950, Dmax= 1.7e-02 nm, Epot= -6.23638e+04 Fmax= 1.78374e+02, atom= 2750\n", + "Step= 951, Dmax= 2.1e-02 nm, Epot= -6.23652e+04 Fmax= 1.90476e+02, atom= 2750\n", + "Step= 952, Dmax= 2.5e-02 nm, Epot= -6.23655e+04 Fmax= 2.62860e+02, atom= 2750\n", + "Step= 953, Dmax= 3.0e-02 nm, Epot= -6.23664e+04 Fmax= 2.64834e+02, atom= 2750\n", + "Step= 955, Dmax= 1.8e-02 nm, Epot= -6.23743e+04 Fmax= 3.04993e+01, atom= 2750\n", + "Step= 957, Dmax= 1.1e-02 nm, Epot= -6.23775e+04 Fmax= 1.70863e+02, atom= 2750\n", + "Step= 958, Dmax= 1.3e-02 nm, Epot= -6.23821e+04 Fmax= 6.69715e+01, atom= 2750\n", + "Step= 959, Dmax= 1.6e-02 nm, Epot= -6.23830e+04 Fmax= 1.95303e+02, atom= 2750\n", + "Step= 960, Dmax= 1.9e-02 nm, Epot= -6.23869e+04 Fmax= 1.25988e+02, atom= 2750\n", + "Step= 962, Dmax= 1.1e-02 nm, Epot= -6.23895e+04 Fmax= 7.82270e+01, atom= 2750\n", + "Step= 963, Dmax= 1.3e-02 nm, Epot= -6.23909e+04 Fmax= 1.66084e+02, atom= 2750\n", + "Step= 964, Dmax= 1.6e-02 nm, Epot= -6.23936e+04 Fmax= 1.25696e+02, atom= 2750\n", + "Step= 965, Dmax= 1.9e-02 nm, Epot= -6.23936e+04 Fmax= 2.28743e+02, atom= 2750\n", + "Step= 966, Dmax= 2.3e-02 nm, Epot= -6.23963e+04 Fmax= 1.87346e+02, atom= 2750\n", + "Step= 968, Dmax= 1.4e-02 nm, Epot= -6.24007e+04 Fmax= 4.61115e+01, atom= 2750\n", + "Step= 970, Dmax= 8.4e-03 nm, Epot= -6.24030e+04 Fmax= 1.06144e+02, atom= 2750\n", + "Step= 971, Dmax= 1.0e-02 nm, Epot= -6.24054e+04 Fmax= 7.16916e+01, atom= 2750\n", + "Step= 972, Dmax= 1.2e-02 nm, Epot= -6.24069e+04 Fmax= 1.41454e+02, atom= 2750\n", + "Step= 973, Dmax= 1.5e-02 nm, Epot= -6.24095e+04 Fmax= 1.13761e+02, atom= 2750\n", + "Step= 974, Dmax= 1.7e-02 nm, Epot= -6.24098e+04 Fmax= 1.90679e+02, atom= 2750\n", + "Step= 975, Dmax= 2.1e-02 nm, Epot= -6.24125e+04 Fmax= 1.79039e+02, atom= 2750\n", + "Step= 977, Dmax= 1.3e-02 nm, Epot= -6.24163e+04 Fmax= 5.29980e+01, atom= 2750\n", + "Step= 978, Dmax= 1.5e-02 nm, Epot= -6.24178e+04 Fmax= 2.26140e+02, atom= 2750\n", + "Step= 979, Dmax= 1.8e-02 nm, Epot= -6.24220e+04 Fmax= 1.06989e+02, atom= 2750\n", + "Step= 981, Dmax= 1.1e-02 nm, Epot= -6.24242e+04 Fmax= 7.87776e+01, atom= 2750\n", + "Step= 982, Dmax= 1.3e-02 nm, Epot= -6.24255e+04 Fmax= 1.49557e+02, atom= 2750\n", + "Step= 983, Dmax= 1.6e-02 nm, Epot= -6.24281e+04 Fmax= 1.24449e+02, atom= 2750\n", + "Step= 984, Dmax= 1.9e-02 nm, Epot= -6.24282e+04 Fmax= 2.01481e+02, atom= 2750\n", + "Step= 985, Dmax= 2.2e-02 nm, Epot= -6.24308e+04 Fmax= 1.95733e+02, atom= 2750\n", + "Step= 987, Dmax= 1.3e-02 nm, Epot= -6.24351e+04 Fmax= 5.41248e+01, atom= 2750\n", + "Step= 988, Dmax= 1.6e-02 nm, Epot= -6.24361e+04 Fmax= 2.48590e+02, atom= 2750\n", + "Step= 989, Dmax= 1.9e-02 nm, Epot= -6.24409e+04 Fmax= 1.11541e+02, atom= 2750\n", + "Step= 991, Dmax= 1.2e-02 nm, Epot= -6.24432e+04 Fmax= 8.77878e+01, atom= 2750\n", + "Step= 992, Dmax= 1.4e-02 nm, Epot= -6.24444e+04 Fmax= 1.57307e+02, atom= 2750\n", + "Step= 993, Dmax= 1.7e-02 nm, Epot= -6.24469e+04 Fmax= 1.37498e+02, atom= 2750\n", + "Step= 995, Dmax= 1.0e-02 nm, Epot= -6.24497e+04 Fmax= 4.70264e+01, atom= 2750\n", + "Step= 996, Dmax= 1.2e-02 nm, Epot= -6.24521e+04 Fmax= 1.72199e+02, atom= 2750\n", + "Step= 997, Dmax= 1.4e-02 nm, Epot= -6.24552e+04 Fmax= 9.22409e+01, atom= 2750\n", + "Step= 998, Dmax= 1.7e-02 nm, Epot= -6.24554e+04 Fmax= 2.27634e+02, atom= 2750\n", + "Step= 999, Dmax= 2.1e-02 nm, Epot= -6.24590e+04 Fmax= 1.49093e+02, atom= 2750\n", + "Step= 1000, Dmax= 2.5e-02 nm, Epot= -6.24568e+04 Fmax= 3.15809e+02, atom= 2750\n", + "Energy minimization reached the maximum number of steps before the forces\n", + "reached the requested precision Fmax < 10.\n", + "\n", + "writing lowest energy coordinates.\n", + "\n", + "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", + "Potential Energy = -6.2459031e+04\n", + "Maximum force = 1.4909303e+02 on atom 2750\n", + "Norm of force = 4.0432186e+00\n", + "\n", + "GROMACS reminds you: \"The aim of science is not to open the door to infinite wisdom, but to set a limit to infinite error.\" (Bertolt Brecht, Life of Galileo)\n", + "\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top\n", + "\n", + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "GROMACS reminds you: \"If we knew what it was we were doing, it would not be called research, would it?\" (Albert Einstein)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] All files set up for a run time of 1000 ps (dt=0.01, nsteps=100000)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -554193827\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.125 nm, buffer size 0.025 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.100 nm, buffer size 0.000 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 3 Mb of data\n" + ] + }, + { + "data": { + "text/plain": [ + "{'struct': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.gro',\n", + " 'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top',\n", + " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx',\n", + " 'qscript': ['./local.sh'],\n", + " 'mainselection': None,\n", + " 'deffnm': 'md',\n", + " 'includes': ['/home/awsm/MDPOW/mdpow/top',\n", + " '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top']}" + ] + }, + "execution_count": 16, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from mdpow.equil import OctanolSimulation\n", + "\n", + "oct_sim = OctanolSimulation(\n", + " molecule=\"BENZ\",\n", + " ff_class=MARTINI,\n", + " mdp={\n", + " \"energy_minimize\": str(EM_FILE.absolute()),\n", + " \"MD_relaxed\": str(EQ_FILE.absolute()),\n", + " \"MD_NPT\": str(EQ_FILE.absolute()),\n", + " \"MD_restrained\": str(RUN_FILE.absolute()),\n", + " },\n", + " distance=4.0,\n", + ")\n", + "oct_sim.topology(str(BENZENE_ITP))\n", + "oct_sim.solvate(struct=MARTINI_BENZENE, maxwarn=1)\n", + "oct_sim.energy_minimize(maxwarn=1)\n", + "oct_sim.MD_relaxed(runtime=1e3, dt=0.01)" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 10 to 50, rlist from 1.1 to 1.233\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the GPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "100000 steps, 1000.0 ps.\n", + "\n", + "Step 0 Warning: pressure scaling more than 1%, mu: 0.971025 0.971025 0.971025\n", + "step 0\n", + "Step 50 Warning: pressure scaling more than 1%, mu: 1.01107 1.01107 1.01107\n", + "step 99900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 100000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 297.037 74.259 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1163.502 0.021\n", + "\n", + "GROMACS reminds you: \"There's so many shades of black\" (The Raconteurs)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + ] + }, + { + "data": { + "text/plain": [ + "0" + ] + }, + "execution_count": 17, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "r = gromacs.run.MDrunner(\n", + " dirname=oct_sim.dirs[\"MD_relaxed\"],\n", + " deffnm=\"md\",\n", + " c=\"md.pdb\",\n", + " cpi=True,\n", + " v=True,\n", + ")\n", + "r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.equil : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.gro').\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 't', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 't']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -t /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt\n", + "\n", + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "Last frame -1 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"I was told I'd never make it to VP rank because I was too outspoken. Maybe so, but I think men will always find an excuse for keeping women in their 'place.' So, let's make that place the executive suite and start more of our own companies.\" (Jean Bartik, ENIAC developer)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] All files set up for a run time of 10000 ps (dt=0.02, nsteps=500000)\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -989987098\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.168 nm, buffer size 0.068 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.109 nm, buffer size 0.009 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "Reading Coordinates, Velocities and Box size from old trajectory\n", + "\n", + "Will read whole trajectory\n", + "\n", + "Using frame at t = 1000 ps\n", + "\n", + "Starting time for run is 0 ps\n", + "\n", + "This run will generate roughly 15 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 10 to 25, rlist from 1.108 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the GPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "500000 steps, 10000.0 ps.\n", + "step 499900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 500000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 1247.510 311.878 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2770.319 0.009\n", + "\n", + "GROMACS reminds you: \"Garbage Collecting...\" (GNU Emacs)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + ] + }, + { + "data": { + "text/plain": [ + "0" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "oct_sim.MD(\n", + " runtime=10e3, qscript=[\"local.sh\"], dt=0.02\n", + ")\n", + "\n", + "r = gromacs.run.MDrunner(\n", + " dirname=oct_sim.dirs[\"MD_NPT\"], deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True\n", + ")\n", + "r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.gro').\n", + "mdpow.fep : INFO Solvation free energy calculation for molecule BENZ in solvent octanol.\n", + "mdpow.fep : INFO Base directory is '/home/awsm/MDPOW/doc/examples/martini'\n", + "mdpow.fep : INFO Using setup directories under 'FEP/octanol': {'coulomb': 'FEP/octanol/Coulomb', 'vdw': 'FEP/octanol/VDW'}\n", + "mdpow.fep : INFO Default checkpoint file is '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep'\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n", + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"I had trouble with physics in college. When I signed up I thought it said psychics.\" (Greg Tamblyn)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.25\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1610694785\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Your theory is crazy, but it's not crazy enough to be true.\" (Niels Bohr)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.5\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -102842532\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Your theory is crazy, but it's not crazy enough to be true.\" (Niels Bohr)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.75\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -16979715\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"But I always say, one's company, two's a crowd, and three's a party.\" (Andy Warhol)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=1\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -322961413\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"No matter how important you are, you are not as important as lunch.\" (Randy Pausch)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", + "mdpow.fep : INFO [coulomb] Wrote array job scripts [None]\n", + "mdpow.fep : INFO Preparing vdw for lambda=0\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -176234568\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"No matter how important you are, you are not as important as lunch.\" (Randy Pausch)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.05\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1878318079\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Numbers have life; they’re not just symbols on paper.\" (Shakuntala Devi)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.1\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1209184641\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Numbers have life; they’re not just symbols on paper.\" (Shakuntala Devi)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.2\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -589374473\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"All Work and No Play Makes Jack a Dull Boy\" (The Shining)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.3\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -187252737\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"All Work and No Play Makes Jack a Dull Boy\" (The Shining)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.4\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 331345371\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"It is a cute toxin.\" (Rebecca Howard)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.5\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 2006891771\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"It is a cute toxin.\" (Rebecca Howard)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.6\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1110644929\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"It's So Fast It's Slow\" (F. Black)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.65\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -9461789\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"It's So Fast It's Slow\" (F. Black)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.7\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -297900070\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"It takes money to make money, they say\" (Lou Reed)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.75\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1093150214\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"It takes money to make money, they say\" (Lou Reed)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.8\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -24248510\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Kissing You is Like Kissing Gravel\" (Throwing Muses)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.85\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 1256396671\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Kissing You is Like Kissing Gravel\" (Throwing Muses)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.9\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -6310919\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Some of these pro-drug messages come from popular culture.\" (John Walters)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.95\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1208987793\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Some of these pro-drug messages come from popular culture.\" (John Walters)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=1\n", + "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "NOTE 3 [file md.mdp]:\n", + " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -35661570\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "There was 1 WARNING\n", + "\n", + "GROMACS reminds you: \"Science and everyday life cannot and should not be separated.\" (Rosalind Franklin)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", + "mdpow.fep : INFO [vdw] Wrote array job scripts [None]\n", + "mdpow.fep : INFO Saved state information to '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep'; reload later with G = Goct(filename='/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep').\n", + "mdpow.fep : INFO Finished setting up all individual simulations. Now run them...\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -109805585\n", + "\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Coupling 1 copies of molecule type 'BENZ'\n", + "\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 8 Mb of data\n" + ] + }, + { + "data": { + "text/plain": [ + "{'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top',\n", + " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx',\n", + " 'qscript': ['./local.sh'],\n", + " 'mainselection': None,\n", + " 'deffnm': 'md',\n", + " 'includes': ['/home/awsm/MDPOW/mdpow/top'],\n", + " 'maxwarn': 1,\n", + " 'couple-intramol': 'no',\n", + " 'couple_lambda0': 'vdw',\n", + " 'couple_lambda1': 'none',\n", + " 'sc_alpha': 0.5,\n", + " 'sc_power': 1,\n", + " 'sc_sigma': 0.3,\n", + " 'separate-dhdl-file': 'yes',\n", + " 'ref_t': 300.0,\n", + " 'gen_temp': 300.0,\n", + " 'free_energy': 'yes',\n", + " 'couple_moltype': 'BENZ',\n", + " 'init_lambda_state': 15,\n", + " 'fep_lambdas': array([0. , 0.05, 0.1 , 0.2 , 0.3 , 0.4 , 0.5 , 0.6 , 0.65, 0.7 , 0.75,\n", + " 0.8 , 0.85, 0.9 , 0.95, 1. ]),\n", + " 'calc_lambda_neighbors': -1}" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "goct = mdpow.fep.Goct(simulation=oct_sim, runtime=1e+3, mdp=str(RUN_FILE.absolute()))\n", + "goct.setup(dt=0.02, edr=False)" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 155.428 38.857 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2223.565 0.011\n", + "\n", + "GROMACS reminds you: \"The greatest shortcoming of the human race is our inability to understand the exponential function.\" (Albert Bartlett)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 115.908 28.977 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2981.738 0.008\n", + "\n", + "GROMACS reminds you: \"Microsecond Here I Come\" (P.J. Van Maaren)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 147.410 36.853 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2344.525 0.010\n", + "\n", + "GROMACS reminds you: \"I see they found out the universe is 80 million years older than we thought. It's also been lying about its weight.\" (Bill Maher)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s , remaining wall clock time: 15 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 177.267 44.317 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1949.639 0.012\n", + "\n", + "GROMACS reminds you: \"In the processing of models we must be especially cautious of the human weakness to think that models can be verified or validated. Especially one's own.\" (Roald Hoffmann)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 119.299 29.825 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2896.969 0.008\n", + "\n", + "GROMACS reminds you: \"Here's Another Useful Quote\" (S. Boot)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 179.663 44.916 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1923.637 0.012\n", + "\n", + "GROMACS reminds you: \"The historical meaning of QM/MM: Quanto Mangi, Mamma Mia!\" (Attilio Vittorio Vargiu, at BioExcel 2022 Summer School in Sardinia)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 190.598 47.650 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1813.274 0.013\n", + "\n", + "GROMACS reminds you: \"I Am a Wonderful Thing\" (Kid Creole)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 120.687 30.172 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2863.642 0.008\n", + "\n", + "GROMACS reminds you: \"For the first time we can now mechanically simulate the cognitive process. We can make studies in artificial intelligence. Beyond that, this mechanism can be used to assist humans in learning. As we are going to have more mature students in greater numbers as time goes on, this type of teaching will probably be increasingly important.\" (Sister Mary Kenneth Keller)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 125.666 31.417 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2750.194 0.009\n", + "\n", + "GROMACS reminds you: \"Try to calculate the numbers that have been\" (The Smoke Fairies)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 125.003 31.251 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2764.782 0.009\n", + "\n", + "GROMACS reminds you: \"I see they found out the universe is 80 million years older than we thought. It's also been lying about its weight.\" (Bill Maher)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 124.501 31.125 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2775.941 0.009\n", + "\n", + "GROMACS reminds you: \"Well, I am a dilettante. It's only in England that dilettantism is considered a bad thing. In other countries it's called interdisciplinary research.\" (Brian Eno)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 125.453 31.363 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2754.873 0.009\n", + "\n", + "GROMACS reminds you: \"Good Music Saves your Soul\" (Lemmy)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 125.507 31.377 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2753.682 0.009\n", + "\n", + "GROMACS reminds you: \"Your assumptions are your windows on the world. Scrub them off every once in a while, or the light won't come in.\" (Isaac Asimov)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 127.829 31.957 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2703.654 0.009\n", + "\n", + "GROMACS reminds you: \"Everybody's Good Enough For Some Change\" (LIVE)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 131.403 32.851 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2630.119 0.009\n", + "\n", + "GROMACS reminds you: \"Would You Like to Be the Monster Tonight ?\" (Captain Beefheart)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 131.139 32.785 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2635.427 0.009\n", + "\n", + "GROMACS reminds you: \"GROMACS First : Making MD Great Again\" (Vedran Miletic)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 129.744 32.436 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2663.753 0.009\n", + "\n", + "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 130.443 32.611 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2649.482 0.009\n", + "\n", + "GROMACS reminds you: \"The only place success comes before work is in the dictionary\" (Vince Lombardi)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 130.377 32.594 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2650.831 0.009\n", + "\n", + "GROMACS reminds you: \"Here are all the 'gmx' tools... but no gmx writethesis\" (Christian Blau)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 136.588 34.147 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2530.279 0.009\n", + "\n", + "GROMACS reminds you: \"I was detained, I was restrained\" (The Smiths)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 129.204 32.301 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 2674.882 0.009\n", + "\n", + "GROMACS reminds you: \"We ignore public understanding of science at our peril.\" (Eugenie Clark)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + ] + } + ], + "source": [ + "for dir_ in goct.fep_dirs():\n", + " r = gromacs.run.MDrunner(\n", + " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=\"md.xvg\"\n", + " )\n", + " r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Finding dgdl xvg files, reading with stride=1 permissive=False.\n", + "mdpow.fep : INFO Analysis stride is 1.\n", + "mdpow.fep : INFO Analyzing stored data.\n", + "mdpow.fep : INFO [BENZ coulomb] Computing averages and errors for 5 lambda values.\n", + "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", + "mdpow.fep : INFO [BENZ vdw] Computing averages and errors for 16 lambda values.\n", + "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", + "mdpow.fep : INFO DeltaG0 = -(DeltaG_coul + DeltaG_vdw)\n", + "mdpow.fep : INFO [BENZ] Octanol solvation free energy (coulomb) -25109.1 (13.01) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Octanol solvation free energy (vdw) -25105.4 (6.33) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Octanol solvation free energy (Gibbs) 50214.5 (14.47) kJ/mol\n" + ] + }, + { + "data": { + "image/png": "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", + "text/plain": [ + "
" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "goct.collect()\n", + "goct.analyze()\n", + "goct.plot()" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO [BENZ] transfer free energy water --> octanol calculation\n", + "mdpow.fep : INFO The solvent is water .\n", + "mdpow.fep : INFO Using already calculated free energy DeltaA\n", + "mdpow.fep : INFO The solvent is octanol .\n", + "mdpow.fep : INFO Using already calculated free energy DeltaA\n", + "mdpow.fep : INFO [BENZ] Values at T = 300 K\n", + "mdpow.fep : INFO [BENZ] Free energy of transfer water --> octanol: -17812.254 (15.182) kJ/mol\n", + "mdpow.fep : INFO [BENZ] log P_ow: 3101.325 (2.643)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "log P_ow = 3101.324683550301 ± 2.643399588149987\n" + ] + } + ], + "source": [ + "delta_G, p_OW = mdpow.fep.pOW(gwat, goct)\n", + "print(f\"log P_ow = {p_OW.value} ± {p_OW.error}\")" ] } ], diff --git a/doc/examples/martini/run.mdp b/doc/examples/martini/run.mdp index 3b1f95ed..8802883e 100644 --- a/doc/examples/martini/run.mdp +++ b/doc/examples/martini/run.mdp @@ -11,14 +11,16 @@ comm-mode = Linear ; number of steps for center of mass motion removal = nstcomm = 10 -; Output frequency for energies to log file and energy file = nstxout = 0 nstvout = 0 nstfout = 0 -nstlog = 10000 -nstenergy = 10000 +; Output frequency for energies to log file and energy file +nstlog = 500 +nstenergy = 200 nstcalcenergy = 10 -nstxtcout = 10000 +; Output frequency and precisi500on for xtc file +nstxtcout = 250 +xtc-precision = 1000 cutoff-scheme = Verlet nstlist = 20 @@ -41,7 +43,8 @@ rvdw = 1.1 ;rvdw = 1.2 -gen-vel = no +gen-vel = yes +gen-temp = 300 gen_seed = 175547 tc-grps = System tcoupl = v-rescale @@ -61,15 +64,17 @@ ref_p = 1.0 free-energy = yes sc-power = 1 sc-alpha = 0.5 +sc-sigma = 0.3 sc-r-power = 6 ; Which intermediate state do we start with? Doesn't really matter, it leaves soon -------- -init-lambda-state = 0 +;------- +init-lambda-state = sedstate ; What are the values of lambda at the intermediate states? ;------- vdw-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 +; fep_lambdas = 0.0 0.25 0.5 0.75 1.0 ; This makes sure we print out the differences in Hamiltonians between all states, and not just the neighboring states ;-------- @@ -87,6 +92,8 @@ dhdl-print-energy = yes ; We are doing free energies with the solute molecule alone couple-moltype = SOLUTE +separate-dhdl-file = yes + ; decharging free energy ; couple-lambda0 = vdw-q ; couple-lambda1 = vdw From b739c883eaef573b3e5856a0ab17dd934cdfce6d Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 22:30:23 +0100 Subject: [PATCH 26/49] Working example --- doc/examples/martini/martini-benzene.ipynb | 7122 ++++++++++---------- doc/examples/martini/run.mdp | 3 +- 2 files changed, 3475 insertions(+), 3650 deletions(-) diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb index f8478852..d4c775bc 100644 --- a/doc/examples/martini/martini-benzene.ipynb +++ b/doc/examples/martini/martini-benzene.ipynb @@ -117,9 +117,22 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 3, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow : INFO MDPOW 0+untagged.603.ge92ffd8.dirty starting.\n", + "mdpow : INFO Copyright (c) 2010-2023 Shujie Fan, Ian Kenney, Alia Lescoulie, Cade Duckworth, Bogdan Iorga, and Oliver Beckstein\n", + "mdpow : INFO Released under the GNU Public Licence, version 3.\n", + "mdpow : INFO For bug reports and help: https://github.com/Becksteinlab/MDPOW/issues\n", + "mdpow.config: INFO Using the bundled force fields from GMXLIB='/home/awsm/MDPOW/mdpow/top'.\n", + "mdpow.config: INFO If required, override this behaviour by setting the environment variable GMXLIB yourself.\n" + ] + } + ], "source": [ "from mdpow.forcefields import Forcefield, GromacsSolventModel\n", "\n", @@ -158,7 +171,7 @@ "output_type": "stream", "text": [ "octanol\n", - "{'identifier': 'octanol', 'name': 'OCTANOL', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': PosixPath('/home/awsm/MDPOW/doc/examples/martini/octanol.gro'), 'description': None, 'forcefield': 'Martini'}\n" + "{'identifier': 'octanol', 'name': 'OCTANOL', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': '/home/awsm/MDPOW/doc/examples/martini/octanol.gro', 'description': None, 'forcefield': 'Martini'}\n" ] } ], @@ -179,7 +192,9 @@ "name": "stderr", "output_type": "stream", "text": [ + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top' (newly created)...\n", "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top] Created topology 'system.top' that includes 'martini_v3.0.0_small_molecules_v1.itp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation' (newly created)...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation] Solvating with water '/home/awsm/MDPOW/doc/examples/martini/water.gro'...\n", " :-) GROMACS - gmx editconf, 2023.2 (-:\n", "\n", @@ -190,9 +205,7 @@ " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 3.0\n", "\n", "\n", - "Back Off! I just backed up boxed.gro to ./#boxed.gro.11#\n", - "\n", - "GROMACS reminds you: \"The loveliest theories are being overthrown by these damned experiments; it is no fun being a chemist any more.\" (Justus von Liebig, letter to J.J. Berzelius 1834)\n", + "GROMACS reminds you: \"According to my computations we're overdue for a transformation.\" (Jackson Browne)\n", "\n", " :-) GROMACS - gmx solvate, 2023.2 (-:\n", "\n", @@ -217,8 +230,6 @@ "Generated solvent containing 1633 atoms in 1633 residues\n", "Writing generated configuration to solvated.gro\n", "\n", - "Back Off! I just backed up solvated.gro to ./#solvated.gro.11#\n", - "\n", "Output configuration contains 1636 atoms in 1634 residues\n", "Volume : 174.316 (nm^3)\n", "Density : 2860.16 (g/l)\n", @@ -226,9 +237,9 @@ "\n", "Processing topology\n", "\n", - "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#system.top.12#\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#system.top.1#\n", "\n", - "GROMACS reminds you: \"The loveliest theories are being overthrown by these damned experiments; it is no fun being a chemist any more.\" (Justus von Liebig, letter to J.J. Berzelius 1834)\n", + "GROMACS reminds you: \"According to my computations we're overdue for a transformation.\" (Jackson Browne)\n", "\n", "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/water.gro\n" ] @@ -296,9 +307,7 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "Back Off! I just backed up main.ndx to ./#main.ndx.22#\n", - "\n", - "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", + "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", "\n", " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", "\n", @@ -313,9 +322,9 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "Back Off! I just backed up main.ndx to ./#main.ndx.23#\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.1#\n", "\n", - "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", + "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", "\n", " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", "\n", @@ -343,14 +352,12 @@ "Select a group: Reading frames from gro file 'This is an auto generated system', 1636 atoms.\n", "Reading frame 0 time 0.000 \n", "Precision of ionized.gro is 0.001 (nm)\n", - "\n", - "Back Off! I just backed up compact.pdb to ./#compact.pdb.11#\n", "Last frame 0 time 0.000 \n", " -> frame 0 time 0.000 \n", "Last written: frame 0 time 0.000\n", "\n", "\n", - "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", + "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", "\n", " :-) GROMACS - gmx grompp, 2023.2 (-:\n", "\n", @@ -358,15 +365,13 @@ "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -f /tmp/tmpev4lqv00.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -nov\n", + " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -f /tmp/tmpec_ojnsf.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -nov\n", "\n", "\n", - "NOTE 1 [file /tmp/tmpev4lqv00.mdp]:\n", + "NOTE 1 [file /tmp/tmpec_ojnsf.mdp]:\n", " For a correct single-point energy evaluation with nsteps = 0, use\n", " continuation = yes to avoid constraining the input coordinates.\n", - "\n", - "\n", - "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#pp_system.top.11#\n" + "\n" ] }, { @@ -444,7 +449,7 @@ "Number of degrees of freedom in T-Coupling group rest is 4902.00\n", "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", "\n", - "NOTE 3 [file /tmp/tmpev4lqv00.mdp]:\n", + "NOTE 3 [file /tmp/tmpec_ojnsf.mdp]:\n", " NVE simulation with an initial temperature of zero: will use a Verlet\n", " buffer of 10%. Check your energy drift!\n", "\n", @@ -453,9 +458,10 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"You still have to climb to the shoulders of the giants\" (Vedran Miletic)\n", + "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top', mdp='em.mdp' ...\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'em.mdp': ['maxwarn', 'pp']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -472,16 +478,14 @@ " gmx grompp -f em.mdp -o em.tpr -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -r /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -maxwarn 1 -pp processed.top\n", "\n", "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", - "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.11#\n" + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1853841179\n", + "Setting the LD random seed to -1526990921\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -598,9 +602,7 @@ "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up em.tpr to ./#em.tpr.11#\n", - "\n", - "GROMACS reminds you: \"I'm Only Faking When I Get It Right\" (Soundgarden)\n", + "GROMACS reminds you: \"Ludwig Boltzmann, who spent much of his life studying statistical mechanics, died in 1906, by his own hand. Paul Ehrenfest, carrying on the same work, died similarly in 1933. Now it is our turn to study statistical mechanics. Perhaps it will be wise to approach the subject cautiously.\" (David Goodstein)\n", "\n", "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", "(Note that energy minimization runs better with mdrun_d.)\n", @@ -621,7 +623,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -561519253\n", + "Setting the LD random seed to 2013264681\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -681,8 +683,6 @@ "name": "stderr", "output_type": "stream", "text": [ - "\n", - "Back Off! I just backed up em.log to ./#em.log.11#\n", "Reading file em.tpr, VERSION 2023.2 (single precision)\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -693,10 +693,6 @@ "Using 4 OpenMP threads \n", "\n", "\n", - "Back Off! I just backed up em.trr to ./#em.trr.11#\n", - "\n", - "Back Off! I just backed up em.edr to ./#em.edr.11#\n", - "\n", "Steepest Descents:\n", " Tolerance (Fmax) = 1.00000e+01\n", " Number of steps = 1000\n", @@ -712,7 +708,7 @@ "Step= 9, Dmax= 4.3e-02 nm, Epot= 1.57693e+05 Fmax= 1.98551e+05, atom= 544\n", "Step= 10, Dmax= 5.2e-02 nm, Epot= 1.29573e+05 Fmax= 6.97811e+04, atom= 1043\n", "Step= 11, Dmax= 6.2e-02 nm, Epot= 8.43732e+04 Fmax= 2.96444e+05, atom= 200\n", - "Step= 12, Dmax= 7.4e-02 nm, Epot= 7.16053e+04 Fmax= 2.00454e+04, atom= 200\n", + "Step= 12, Dmax= 7.4e-02 nm, Epot= 7.16052e+04 Fmax= 2.00454e+04, atom= 200\n", "Step= 13, Dmax= 8.9e-02 nm, Epot= 1.52005e+04 Fmax= 5.75866e+04, atom= 200\n", "Step= 14, Dmax= 1.1e-01 nm, Epot= 7.52938e+03 Fmax= 2.23148e+04, atom= 200\n", "Step= 15, Dmax= 1.3e-01 nm, Epot= -2.26040e+03 Fmax= 3.65168e+04, atom= 1107\n", @@ -722,794 +718,793 @@ "Step= 20, Dmax= 1.3e-01 nm, Epot= -1.44389e+04 Fmax= 1.77137e+04, atom= 1591\n", "Step= 22, Dmax= 8.0e-02 nm, Epot= -1.69180e+04 Fmax= 2.36072e+04, atom= 1591\n", "Step= 23, Dmax= 9.6e-02 nm, Epot= -1.85682e+04 Fmax= 1.69728e+04, atom= 1267\n", - "Step= 24, Dmax= 1.2e-01 nm, Epot= -2.05149e+04 Fmax= 1.35048e+04, atom= 1586\n", - "Step= 26, Dmax= 6.9e-02 nm, Epot= -2.22957e+04 Fmax= 7.78835e+03, atom= 1606\n", - "Step= 27, Dmax= 8.3e-02 nm, Epot= -2.46065e+04 Fmax= 8.23715e+03, atom= 1606\n", - "Step= 28, Dmax= 9.9e-02 nm, Epot= -2.60463e+04 Fmax= 2.03931e+04, atom= 1586\n", - "Step= 29, Dmax= 1.2e-01 nm, Epot= -2.71109e+04 Fmax= 8.51185e+03, atom= 1267\n", + "Step= 24, Dmax= 1.2e-01 nm, Epot= -2.05149e+04 Fmax= 1.35047e+04, atom= 1586\n", + "Step= 26, Dmax= 6.9e-02 nm, Epot= -2.22957e+04 Fmax= 7.78833e+03, atom= 1606\n", + "Step= 27, Dmax= 8.3e-02 nm, Epot= -2.46065e+04 Fmax= 8.23724e+03, atom= 1606\n", + "Step= 28, Dmax= 9.9e-02 nm, Epot= -2.60463e+04 Fmax= 2.03930e+04, atom= 1586\n", + "Step= 29, Dmax= 1.2e-01 nm, Epot= -2.71109e+04 Fmax= 8.51178e+03, atom= 1267\n", "Step= 30, Dmax= 1.4e-01 nm, Epot= -2.77852e+04 Fmax= 5.10263e+04, atom= 1490\n", - "Step= 31, Dmax= 1.7e-01 nm, Epot= -2.89093e+04 Fmax= 8.58700e+03, atom= 1446\n", - "Step= 32, Dmax= 2.1e-01 nm, Epot= -3.02287e+04 Fmax= 2.27403e+04, atom= 1550\n", - "Step= 34, Dmax= 1.2e-01 nm, Epot= -3.08777e+04 Fmax= 1.66822e+04, atom= 1550\n", + "Step= 31, Dmax= 1.7e-01 nm, Epot= -2.89093e+04 Fmax= 8.58695e+03, atom= 1446\n", + "Step= 32, Dmax= 2.1e-01 nm, Epot= -3.02288e+04 Fmax= 2.27389e+04, atom= 1550\n", + "Step= 34, Dmax= 1.2e-01 nm, Epot= -3.08778e+04 Fmax= 1.66821e+04, atom= 1550\n", "Step= 35, Dmax= 1.5e-01 nm, Epot= -3.15210e+04 Fmax= 7.84232e+03, atom= 468\n", - "Step= 36, Dmax= 1.8e-01 nm, Epot= -3.26742e+04 Fmax= 4.75751e+03, atom= 1596\n", - "Step= 37, Dmax= 2.1e-01 nm, Epot= -3.33775e+04 Fmax= 3.33247e+04, atom= 1461\n", - "Step= 38, Dmax= 2.6e-01 nm, Epot= -3.44663e+04 Fmax= 4.50562e+03, atom= 1596\n", - "Step= 40, Dmax= 1.5e-01 nm, Epot= -3.54502e+04 Fmax= 1.55012e+03, atom= 430\n", + "Step= 36, Dmax= 1.8e-01 nm, Epot= -3.26742e+04 Fmax= 4.75748e+03, atom= 1596\n", + "Step= 37, Dmax= 2.1e-01 nm, Epot= -3.33775e+04 Fmax= 3.33249e+04, atom= 1461\n", + "Step= 38, Dmax= 2.6e-01 nm, Epot= -3.44663e+04 Fmax= 4.50564e+03, atom= 1596\n", + "Step= 40, Dmax= 1.5e-01 nm, Epot= -3.54502e+04 Fmax= 1.55013e+03, atom= 430\n", "Step= 41, Dmax= 1.8e-01 nm, Epot= -3.68978e+04 Fmax= 1.01688e+04, atom= 430\n", - "Step= 43, Dmax= 1.1e-01 nm, Epot= -3.73994e+04 Fmax= 2.71564e+03, atom= 1090\n", - "Step= 44, Dmax= 1.3e-01 nm, Epot= -3.78345e+04 Fmax= 2.32950e+03, atom= 1200\n", - "Step= 45, Dmax= 1.6e-01 nm, Epot= -3.80154e+04 Fmax= 6.23586e+03, atom= 1363\n", - "Step= 47, Dmax= 9.6e-02 nm, Epot= -3.85621e+04 Fmax= 2.23179e+03, atom= 867\n", - "Step= 48, Dmax= 1.1e-01 nm, Epot= -3.89186e+04 Fmax= 1.51574e+03, atom= 666\n", - "Step= 50, Dmax= 6.9e-02 nm, Epot= -3.92438e+04 Fmax= 1.20399e+03, atom= 1190\n", - "Step= 52, Dmax= 4.1e-02 nm, Epot= -3.94257e+04 Fmax= 1.81706e+03, atom= 1190\n", - "Step= 53, Dmax= 5.0e-02 nm, Epot= -3.95622e+04 Fmax= 1.81324e+03, atom= 1190\n", - "Step= 54, Dmax= 6.0e-02 nm, Epot= -3.96129e+04 Fmax= 3.55332e+03, atom= 1190\n", - "Step= 55, Dmax= 7.1e-02 nm, Epot= -3.97856e+04 Fmax= 1.91005e+03, atom= 652\n", - "Step= 57, Dmax= 4.3e-02 nm, Epot= -3.99184e+04 Fmax= 1.12243e+03, atom= 1469\n", - "Step= 58, Dmax= 5.1e-02 nm, Epot= -4.00827e+04 Fmax= 1.67429e+03, atom= 652\n", - "Step= 59, Dmax= 6.2e-02 nm, Epot= -4.01536e+04 Fmax= 2.68805e+03, atom= 652\n", - "Step= 60, Dmax= 7.4e-02 nm, Epot= -4.02827e+04 Fmax= 2.17712e+03, atom= 1190\n", - "Step= 61, Dmax= 8.9e-02 nm, Epot= -4.03035e+04 Fmax= 2.90934e+03, atom= 1190\n", - "Step= 63, Dmax= 5.3e-02 nm, Epot= -4.05244e+04 Fmax= 7.06731e+02, atom= 5920\n", - "Step= 64, Dmax= 6.4e-02 nm, Epot= -4.07516e+04 Fmax= 1.27359e+03, atom= 620\n", - "Step= 66, Dmax= 3.8e-02 nm, Epot= -4.08794e+04 Fmax= 1.05973e+03, atom= 620\n", - "Step= 67, Dmax= 4.6e-02 nm, Epot= -4.09734e+04 Fmax= 1.25287e+03, atom= 1190\n", - "Step= 68, Dmax= 5.5e-02 nm, Epot= -4.10696e+04 Fmax= 1.23286e+03, atom= 652\n", - "Step= 69, Dmax= 6.6e-02 nm, Epot= -4.10934e+04 Fmax= 2.04140e+03, atom= 652\n", - "Step= 70, Dmax= 8.0e-02 nm, Epot= -4.11782e+04 Fmax= 2.16374e+03, atom= 652\n", - "Step= 72, Dmax= 4.8e-02 nm, Epot= -4.13409e+04 Fmax= 5.23621e+02, atom= 1469\n", - "Step= 73, Dmax= 5.7e-02 nm, Epot= -4.14399e+04 Fmax= 4.60012e+03, atom= 113\n", - "Step= 74, Dmax= 6.9e-02 nm, Epot= -4.15766e+04 Fmax= 1.02818e+03, atom= 170\n", - "Step= 75, Dmax= 8.3e-02 nm, Epot= -4.16145e+04 Fmax= 4.11463e+03, atom= 170\n", - "Step= 76, Dmax= 9.9e-02 nm, Epot= -4.17154e+04 Fmax= 1.43780e+03, atom= 113\n", - "Step= 77, Dmax= 1.2e-01 nm, Epot= -4.17179e+04 Fmax= 4.52138e+03, atom= 113\n", - "Step= 78, Dmax= 1.4e-01 nm, Epot= -4.17574e+04 Fmax= 5.42849e+03, atom= 170\n", - "Step= 80, Dmax= 8.6e-02 nm, Epot= -4.18853e+04 Fmax= 1.57744e+03, atom= 1281\n", - "Step= 81, Dmax= 1.0e-01 nm, Epot= -4.20080e+04 Fmax= 1.11946e+03, atom= 712\n", - "Step= 83, Dmax= 6.2e-02 nm, Epot= -4.21195e+04 Fmax= 4.11103e+02, atom= 1541\n", - "Step= 84, Dmax= 7.4e-02 nm, Epot= -4.21928e+04 Fmax= 1.94301e+03, atom= 712\n", - "Step= 85, Dmax= 8.9e-02 nm, Epot= -4.23274e+04 Fmax= 1.32241e+03, atom= 1589\n", - "Step= 87, Dmax= 5.3e-02 nm, Epot= -4.24331e+04 Fmax= 8.97786e+02, atom= 434\n", - "Step= 88, Dmax= 6.4e-02 nm, Epot= -4.24949e+04 Fmax= 1.14063e+03, atom= 434\n", - "Step= 90, Dmax= 3.8e-02 nm, Epot= -4.25673e+04 Fmax= 3.36942e+02, atom= 1589\n", - "Step= 91, Dmax= 4.6e-02 nm, Epot= -4.26762e+04 Fmax= 1.27605e+03, atom= 1589\n", - "Step= 92, Dmax= 5.5e-02 nm, Epot= -4.27289e+04 Fmax= 8.00429e+02, atom= 434\n", - "Step= 93, Dmax= 6.6e-02 nm, Epot= -4.27805e+04 Fmax= 1.06524e+03, atom= 434\n", - "Step= 95, Dmax= 4.0e-02 nm, Epot= -4.28472e+04 Fmax= 3.14248e+02, atom= 1589\n", - "Step= 96, Dmax= 4.8e-02 nm, Epot= -4.29489e+04 Fmax= 1.02626e+03, atom= 1589\n", - "Step= 97, Dmax= 5.7e-02 nm, Epot= -4.29942e+04 Fmax= 8.66540e+02, atom= 434\n", - "Step= 98, Dmax= 6.9e-02 nm, Epot= -4.30311e+04 Fmax= 9.53738e+02, atom= 434\n", - "Step= 100, Dmax= 4.1e-02 nm, Epot= -4.30996e+04 Fmax= 2.93202e+02, atom= 1589\n", - "Step= 101, Dmax= 4.9e-02 nm, Epot= -4.31753e+04 Fmax= 1.10153e+03, atom= 1589\n", - "Step= 102, Dmax= 5.9e-02 nm, Epot= -4.32252e+04 Fmax= 9.34391e+02, atom= 434\n", - "Step= 103, Dmax= 7.1e-02 nm, Epot= -4.32587e+04 Fmax= 9.34787e+02, atom= 317\n", - "Step= 104, Dmax= 8.5e-02 nm, Epot= -4.32610e+04 Fmax= 1.64631e+03, atom= 317\n", - "Step= 105, Dmax= 1.0e-01 nm, Epot= -4.33016e+04 Fmax= 1.28613e+03, atom= 317\n", - "Step= 107, Dmax= 6.2e-02 nm, Epot= -4.33906e+04 Fmax= 3.85737e+02, atom= 1589\n", - "Step= 108, Dmax= 7.4e-02 nm, Epot= -4.34217e+04 Fmax= 1.00007e+03, atom= 1310\n", - "Step= 110, Dmax= 4.4e-02 nm, Epot= -4.35166e+04 Fmax= 3.28319e+02, atom= 317\n", - "Step= 111, Dmax= 5.3e-02 nm, Epot= -4.35425e+04 Fmax= 6.75626e+02, atom= 317\n", - "Step= 113, Dmax= 3.2e-02 nm, Epot= -4.36161e+04 Fmax= 2.61455e+02, atom= 983\n", - "Step= 114, Dmax= 3.8e-02 nm, Epot= -4.36370e+04 Fmax= 1.02704e+03, atom= 983\n", - "Step= 115, Dmax= 4.6e-02 nm, Epot= -4.36909e+04 Fmax= 4.75666e+02, atom= 983\n", - "Step= 117, Dmax= 2.8e-02 nm, Epot= -4.37182e+04 Fmax= 3.08316e+02, atom= 292\n", - "Step= 118, Dmax= 3.3e-02 nm, Epot= -4.37412e+04 Fmax= 9.12164e+02, atom= 983\n", - "Step= 119, Dmax= 4.0e-02 nm, Epot= -4.37713e+04 Fmax= 4.20075e+02, atom= 983\n", - "Step= 120, Dmax= 4.8e-02 nm, Epot= -4.37839e+04 Fmax= 1.34372e+03, atom= 983\n", - "Step= 121, Dmax= 5.7e-02 nm, Epot= -4.38167e+04 Fmax= 5.46838e+02, atom= 983\n", - "Step= 123, Dmax= 3.4e-02 nm, Epot= -4.38482e+04 Fmax= 2.66963e+02, atom= 939\n", - "Step= 124, Dmax= 4.1e-02 nm, Epot= -4.38560e+04 Fmax= 1.05569e+03, atom= 983\n", - "Step= 125, Dmax= 4.9e-02 nm, Epot= -4.38997e+04 Fmax= 8.25245e+02, atom= 983\n", - "Step= 126, Dmax= 5.9e-02 nm, Epot= -4.39091e+04 Fmax= 8.54830e+02, atom= 983\n", - "Step= 128, Dmax= 3.6e-02 nm, Epot= -4.39503e+04 Fmax= 1.83632e+02, atom= 939\n", - "Step= 129, Dmax= 4.3e-02 nm, Epot= -4.39908e+04 Fmax= 6.90661e+02, atom= 1550\n", - "Step= 130, Dmax= 5.1e-02 nm, Epot= -4.39914e+04 Fmax= 1.60360e+03, atom= 983\n", - "Step= 131, Dmax= 6.1e-02 nm, Epot= -4.40363e+04 Fmax= 5.69990e+02, atom= 292\n", - "Step= 133, Dmax= 3.7e-02 nm, Epot= -4.40661e+04 Fmax= 2.55382e+02, atom= 939\n", - "Step= 134, Dmax= 4.4e-02 nm, Epot= -4.40729e+04 Fmax= 8.77303e+02, atom= 983\n", - "Step= 135, Dmax= 5.3e-02 nm, Epot= -4.40907e+04 Fmax= 1.33513e+03, atom= 983\n", - "Step= 136, Dmax= 6.4e-02 nm, Epot= -4.41246e+04 Fmax= 6.23039e+02, atom= 983\n", - "Step= 138, Dmax= 3.8e-02 nm, Epot= -4.41545e+04 Fmax= 2.58181e+02, atom= 1550\n", - "Step= 139, Dmax= 4.6e-02 nm, Epot= -4.41686e+04 Fmax= 8.33654e+02, atom= 983\n", - "Step= 140, Dmax= 5.5e-02 nm, Epot= -4.41853e+04 Fmax= 1.00435e+03, atom= 983\n", - "Step= 141, Dmax= 6.6e-02 nm, Epot= -4.42000e+04 Fmax= 7.38560e+02, atom= 292\n", - "Step= 143, Dmax= 4.0e-02 nm, Epot= -4.42394e+04 Fmax= 2.83898e+02, atom= 939\n", - "Step= 144, Dmax= 4.8e-02 nm, Epot= -4.42475e+04 Fmax= 6.70825e+02, atom= 939\n", - "Step= 146, Dmax= 2.9e-02 nm, Epot= -4.42901e+04 Fmax= 1.91053e+02, atom= 983\n", - "Step= 147, Dmax= 3.4e-02 nm, Epot= -4.43094e+04 Fmax= 6.79625e+02, atom= 983\n", - "Step= 148, Dmax= 4.1e-02 nm, Epot= -4.43327e+04 Fmax= 3.76758e+02, atom= 1550\n", - "Step= 150, Dmax= 2.5e-02 nm, Epot= -4.43506e+04 Fmax= 2.59805e+02, atom= 681\n", - "Step= 151, Dmax= 3.0e-02 nm, Epot= -4.43633e+04 Fmax= 5.66457e+02, atom= 681\n", - "Step= 152, Dmax= 3.5e-02 nm, Epot= -4.43787e+04 Fmax= 3.98318e+02, atom= 681\n", - "Step= 153, Dmax= 4.3e-02 nm, Epot= -4.43800e+04 Fmax= 8.90609e+02, atom= 681\n", - "Step= 154, Dmax= 5.1e-02 nm, Epot= -4.44011e+04 Fmax= 5.19996e+02, atom= 681\n", - "Step= 156, Dmax= 3.1e-02 nm, Epot= -4.44244e+04 Fmax= 1.34639e+02, atom= 1059\n", - "Step= 158, Dmax= 1.8e-02 nm, Epot= -4.44403e+04 Fmax= 3.69269e+02, atom= 681\n", - "Step= 159, Dmax= 2.2e-02 nm, Epot= -4.44568e+04 Fmax= 2.25993e+02, atom= 681\n", - "Step= 160, Dmax= 2.6e-02 nm, Epot= -4.44657e+04 Fmax= 4.53948e+02, atom= 681\n", - "Step= 161, Dmax= 3.2e-02 nm, Epot= -4.44808e+04 Fmax= 3.59969e+02, atom= 681\n", - "Step= 163, Dmax= 1.9e-02 nm, Epot= -4.44951e+04 Fmax= 1.48568e+02, atom= 681\n", - "Step= 164, Dmax= 2.3e-02 nm, Epot= -4.45087e+04 Fmax= 4.81990e+02, atom= 681\n", - "Step= 165, Dmax= 2.7e-02 nm, Epot= -4.45221e+04 Fmax= 2.76160e+02, atom= 681\n", - "Step= 166, Dmax= 3.3e-02 nm, Epot= -4.45262e+04 Fmax= 6.54042e+02, atom= 681\n", - "Step= 167, Dmax= 4.0e-02 nm, Epot= -4.45405e+04 Fmax= 3.98719e+02, atom= 681\n", - "Step= 169, Dmax= 2.4e-02 nm, Epot= -4.45557e+04 Fmax= 1.08335e+02, atom= 681\n", - "Step= 171, Dmax= 1.4e-02 nm, Epot= -4.45678e+04 Fmax= 2.85478e+02, atom= 681\n", - "Step= 172, Dmax= 1.7e-02 nm, Epot= -4.45791e+04 Fmax= 1.47014e+02, atom= 681\n", - "Step= 173, Dmax= 2.1e-02 nm, Epot= -4.45873e+04 Fmax= 3.79193e+02, atom= 681\n", - "Step= 174, Dmax= 2.5e-02 nm, Epot= -4.46000e+04 Fmax= 2.34392e+02, atom= 681\n", - "Step= 176, Dmax= 1.5e-02 nm, Epot= -4.46093e+04 Fmax= 1.49891e+02, atom= 681\n", - "Step= 177, Dmax= 1.8e-02 nm, Epot= -4.46186e+04 Fmax= 3.00452e+02, atom= 681\n", - "Step= 178, Dmax= 2.1e-02 nm, Epot= -4.46270e+04 Fmax= 2.48382e+02, atom= 681\n", - "Step= 179, Dmax= 2.6e-02 nm, Epot= -4.46328e+04 Fmax= 4.13687e+02, atom= 681\n", - "Step= 180, Dmax= 3.1e-02 nm, Epot= -4.46405e+04 Fmax= 3.58339e+02, atom= 681\n", - "Step= 181, Dmax= 3.7e-02 nm, Epot= -4.46421e+04 Fmax= 6.04580e+02, atom= 681\n", - "Step= 182, Dmax= 4.4e-02 nm, Epot= -4.46500e+04 Fmax= 4.85753e+02, atom= 681\n", - "Step= 184, Dmax= 2.6e-02 nm, Epot= -4.46687e+04 Fmax= 9.81433e+01, atom= 983\n", - "Step= 186, Dmax= 1.6e-02 nm, Epot= -4.46795e+04 Fmax= 2.40466e+02, atom= 681\n", - "Step= 187, Dmax= 1.9e-02 nm, Epot= -4.46874e+04 Fmax= 2.53126e+02, atom= 681\n", - "Step= 188, Dmax= 2.3e-02 nm, Epot= -4.46931e+04 Fmax= 3.08779e+02, atom= 681\n", - "Step= 189, Dmax= 2.7e-02 nm, Epot= -4.46993e+04 Fmax= 3.64428e+02, atom= 681\n", - "Step= 190, Dmax= 3.3e-02 nm, Epot= -4.47026e+04 Fmax= 4.24388e+02, atom= 681\n", - "Step= 191, Dmax= 3.9e-02 nm, Epot= -4.47059e+04 Fmax= 5.46354e+02, atom= 681\n", - "Step= 192, Dmax= 4.7e-02 nm, Epot= -4.47069e+04 Fmax= 5.62949e+02, atom= 681\n", - "Step= 194, Dmax= 2.8e-02 nm, Epot= -4.47327e+04 Fmax= 7.49773e+01, atom= 260\n", - "Step= 196, Dmax= 1.7e-02 nm, Epot= -4.47447e+04 Fmax= 2.33328e+02, atom= 983\n", - "Step= 197, Dmax= 2.0e-02 nm, Epot= -4.47513e+04 Fmax= 2.55777e+02, atom= 681\n", - "Step= 198, Dmax= 2.5e-02 nm, Epot= -4.47535e+04 Fmax= 3.28205e+02, atom= 681\n", - "Step= 199, Dmax= 2.9e-02 nm, Epot= -4.47564e+04 Fmax= 3.79900e+02, atom= 681\n", - "Step= 201, Dmax= 1.8e-02 nm, Epot= -4.47764e+04 Fmax= 7.24967e+01, atom= 681\n", - "Step= 202, Dmax= 2.1e-02 nm, Epot= -4.47823e+04 Fmax= 4.44399e+02, atom= 681\n", - "Step= 203, Dmax= 2.5e-02 nm, Epot= -4.47984e+04 Fmax= 2.05731e+02, atom= 681\n", - "Step= 205, Dmax= 1.5e-02 nm, Epot= -4.48056e+04 Fmax= 1.63623e+02, atom= 401\n", - "Step= 206, Dmax= 1.8e-02 nm, Epot= -4.48074e+04 Fmax= 3.37522e+02, atom= 401\n", - "Step= 207, Dmax= 2.2e-02 nm, Epot= -4.48169e+04 Fmax= 2.37977e+02, atom= 401\n", - "Step= 209, Dmax= 1.3e-02 nm, Epot= -4.48244e+04 Fmax= 1.01416e+02, atom= 401\n", - "Step= 210, Dmax= 1.6e-02 nm, Epot= -4.48304e+04 Fmax= 3.15960e+02, atom= 401\n", - "Step= 211, Dmax= 1.9e-02 nm, Epot= -4.48383e+04 Fmax= 1.91451e+02, atom= 401\n", - "Step= 212, Dmax= 2.3e-02 nm, Epot= -4.48402e+04 Fmax= 4.12632e+02, atom= 401\n", - "Step= 213, Dmax= 2.7e-02 nm, Epot= -4.48481e+04 Fmax= 3.09859e+02, atom= 401\n", - "Step= 215, Dmax= 1.6e-02 nm, Epot= -4.48559e+04 Fmax= 1.00911e+02, atom= 401\n", - "Step= 216, Dmax= 2.0e-02 nm, Epot= -4.48583e+04 Fmax= 5.16413e+02, atom= 401\n", - "Step= 217, Dmax= 2.4e-02 nm, Epot= -4.48718e+04 Fmax= 1.67997e+02, atom= 401\n", - "Step= 219, Dmax= 1.4e-02 nm, Epot= -4.48771e+04 Fmax= 1.91015e+02, atom= 401\n", - "Step= 220, Dmax= 1.7e-02 nm, Epot= -4.48818e+04 Fmax= 2.45644e+02, atom= 401\n", - "Step= 221, Dmax= 2.0e-02 nm, Epot= -4.48863e+04 Fmax= 2.90142e+02, atom= 401\n", - "Step= 222, Dmax= 2.5e-02 nm, Epot= -4.48898e+04 Fmax= 3.52635e+02, atom= 401\n", - "Step= 223, Dmax= 2.9e-02 nm, Epot= -4.48928e+04 Fmax= 4.25211e+02, atom= 401\n", - "Step= 224, Dmax= 3.5e-02 nm, Epot= -4.48938e+04 Fmax= 5.23681e+02, atom= 401\n", - "Step= 225, Dmax= 4.2e-02 nm, Epot= -4.48947e+04 Fmax= 6.04656e+02, atom= 401\n", - "Step= 227, Dmax= 2.5e-02 nm, Epot= -4.49131e+04 Fmax= 9.56179e+01, atom= 514\n", - "Step= 229, Dmax= 1.5e-02 nm, Epot= -4.49199e+04 Fmax= 2.78897e+02, atom= 401\n", - "Step= 230, Dmax= 1.8e-02 nm, Epot= -4.49260e+04 Fmax= 2.27570e+02, atom= 401\n", - "Step= 231, Dmax= 2.2e-02 nm, Epot= -4.49292e+04 Fmax= 3.37757e+02, atom= 401\n", - "Step= 232, Dmax= 2.6e-02 nm, Epot= -4.49334e+04 Fmax= 3.42104e+02, atom= 401\n", - "Step= 233, Dmax= 3.2e-02 nm, Epot= -4.49338e+04 Fmax= 4.95014e+02, atom= 401\n", - "Step= 234, Dmax= 3.8e-02 nm, Epot= -4.49364e+04 Fmax= 5.20282e+02, atom= 401\n", - "Step= 236, Dmax= 2.3e-02 nm, Epot= -4.49514e+04 Fmax= 8.81958e+01, atom= 1356\n", - "Step= 237, Dmax= 2.7e-02 nm, Epot= -4.49575e+04 Fmax= 6.14417e+02, atom= 401\n", - "Step= 238, Dmax= 3.3e-02 nm, Epot= -4.49684e+04 Fmax= 3.65380e+02, atom= 401\n", - "Step= 240, Dmax= 2.0e-02 nm, Epot= -4.49757e+04 Fmax= 1.09430e+02, atom= 401\n", - "Step= 242, Dmax= 1.2e-02 nm, Epot= -4.49804e+04 Fmax= 2.28978e+02, atom= 401\n", - "Step= 243, Dmax= 1.4e-02 nm, Epot= -4.49855e+04 Fmax= 1.39363e+02, atom= 401\n", - "Step= 244, Dmax= 1.7e-02 nm, Epot= -4.49892e+04 Fmax= 3.05832e+02, atom= 401\n", - "Step= 245, Dmax= 2.0e-02 nm, Epot= -4.49947e+04 Fmax= 2.18545e+02, atom= 401\n", - "Step= 246, Dmax= 2.4e-02 nm, Epot= -4.49951e+04 Fmax= 4.33387e+02, atom= 401\n", - "Step= 247, Dmax= 2.9e-02 nm, Epot= -4.50012e+04 Fmax= 3.37822e+02, atom= 401\n", - "Step= 249, Dmax= 1.8e-02 nm, Epot= -4.50092e+04 Fmax= 9.95405e+01, atom= 401\n", - "Step= 250, Dmax= 2.1e-02 nm, Epot= -4.50102e+04 Fmax= 5.24716e+02, atom= 401\n", - "Step= 251, Dmax= 2.5e-02 nm, Epot= -4.50224e+04 Fmax= 1.83671e+02, atom= 401\n", - "Step= 253, Dmax= 1.5e-02 nm, Epot= -4.50267e+04 Fmax= 1.70431e+02, atom= 401\n", - "Step= 254, Dmax= 1.8e-02 nm, Epot= -4.50293e+04 Fmax= 3.04775e+02, atom= 401\n", - "Step= 255, Dmax= 2.2e-02 nm, Epot= -4.50341e+04 Fmax= 2.57360e+02, atom= 401\n", - "Step= 257, Dmax= 1.3e-02 nm, Epot= -4.50399e+04 Fmax= 7.50503e+01, atom= 401\n", - "Step= 258, Dmax= 1.6e-02 nm, Epot= -4.50455e+04 Fmax= 3.44605e+02, atom= 401\n", - "Step= 259, Dmax= 1.9e-02 nm, Epot= -4.50525e+04 Fmax= 1.54818e+02, atom= 401\n", - "Step= 261, Dmax= 1.1e-02 nm, Epot= -4.50565e+04 Fmax= 1.20428e+02, atom= 401\n", - "Step= 262, Dmax= 1.4e-02 nm, Epot= -4.50600e+04 Fmax= 2.34153e+02, atom= 401\n", - "Step= 263, Dmax= 1.6e-02 nm, Epot= -4.50644e+04 Fmax= 1.85357e+02, atom= 401\n", - "Step= 264, Dmax= 2.0e-02 nm, Epot= -4.50660e+04 Fmax= 3.24057e+02, atom= 401\n", - "Step= 265, Dmax= 2.4e-02 nm, Epot= -4.50704e+04 Fmax= 2.87728e+02, atom= 401\n", - "Step= 267, Dmax= 1.4e-02 nm, Epot= -4.50769e+04 Fmax= 6.95540e+01, atom= 401\n", - "Step= 268, Dmax= 1.7e-02 nm, Epot= -4.50817e+04 Fmax= 3.94582e+02, atom= 401\n", - "Step= 269, Dmax= 2.0e-02 nm, Epot= -4.50899e+04 Fmax= 1.51428e+02, atom= 401\n", - "Step= 271, Dmax= 1.2e-02 nm, Epot= -4.50936e+04 Fmax= 1.39840e+02, atom= 401\n", - "Step= 272, Dmax= 1.5e-02 nm, Epot= -4.50964e+04 Fmax= 2.34467e+02, atom= 401\n", - "Step= 273, Dmax= 1.8e-02 nm, Epot= -4.51001e+04 Fmax= 2.12492e+02, atom= 401\n", - "Step= 274, Dmax= 2.1e-02 nm, Epot= -4.51013e+04 Fmax= 3.27600e+02, atom= 401\n", - "Step= 275, Dmax= 2.5e-02 nm, Epot= -4.51044e+04 Fmax= 3.28185e+02, atom= 401\n", - "Step= 277, Dmax= 1.5e-02 nm, Epot= -4.51122e+04 Fmax= 5.82710e+01, atom= 1356\n", - "Step= 278, Dmax= 1.8e-02 nm, Epot= -4.51176e+04 Fmax= 4.44603e+02, atom= 401\n", - "Step= 279, Dmax= 2.2e-02 nm, Epot= -4.51267e+04 Fmax= 1.55786e+02, atom= 401\n", - "Step= 281, Dmax= 1.3e-02 nm, Epot= -4.51300e+04 Fmax= 1.53556e+02, atom= 401\n", - "Step= 282, Dmax= 1.6e-02 nm, Epot= -4.51323e+04 Fmax= 2.41408e+02, atom= 401\n", - "Step= 283, Dmax= 1.9e-02 nm, Epot= -4.51355e+04 Fmax= 2.34651e+02, atom= 401\n", - "Step= 284, Dmax= 2.3e-02 nm, Epot= -4.51362e+04 Fmax= 3.36909e+02, atom= 401\n", - "Step= 285, Dmax= 2.7e-02 nm, Epot= -4.51382e+04 Fmax= 3.67313e+02, atom= 401\n", - "Step= 287, Dmax= 1.6e-02 nm, Epot= -4.51473e+04 Fmax= 5.07336e+01, atom= 1356\n", - "Step= 288, Dmax= 2.0e-02 nm, Epot= -4.51541e+04 Fmax= 4.70797e+02, atom= 401\n", - "Step= 289, Dmax= 2.4e-02 nm, Epot= -4.51630e+04 Fmax= 1.77990e+02, atom= 401\n", - "Step= 291, Dmax= 1.4e-02 nm, Epot= -4.51662e+04 Fmax= 1.55265e+02, atom= 401\n", - "Step= 292, Dmax= 1.7e-02 nm, Epot= -4.51677e+04 Fmax= 2.64924e+02, atom= 401\n", - "Step= 293, Dmax= 2.0e-02 nm, Epot= -4.51709e+04 Fmax= 2.44923e+02, atom= 401\n", - "Step= 295, Dmax= 1.2e-02 nm, Epot= -4.51761e+04 Fmax= 5.67225e+01, atom= 401\n", - "Step= 296, Dmax= 1.5e-02 nm, Epot= -4.51807e+04 Fmax= 3.18966e+02, atom= 401\n", - "Step= 297, Dmax= 1.8e-02 nm, Epot= -4.51868e+04 Fmax= 1.26951e+02, atom= 401\n", - "Step= 299, Dmax= 1.1e-02 nm, Epot= -4.51898e+04 Fmax= 1.21747e+02, atom= 401\n", - "Step= 300, Dmax= 1.3e-02 nm, Epot= -4.51922e+04 Fmax= 1.86619e+02, atom= 401\n", - "Step= 301, Dmax= 1.5e-02 nm, Epot= -4.51950e+04 Fmax= 1.89933e+02, atom= 401\n", - "Step= 302, Dmax= 1.8e-02 nm, Epot= -4.51966e+04 Fmax= 2.53997e+02, atom= 401\n", - "Step= 303, Dmax= 2.2e-02 nm, Epot= -4.51982e+04 Fmax= 2.99486e+02, atom= 401\n", - "Step= 304, Dmax= 2.6e-02 nm, Epot= -4.51993e+04 Fmax= 3.39627e+02, atom= 401\n", - "Step= 306, Dmax= 1.6e-02 nm, Epot= -4.52081e+04 Fmax= 6.44718e+01, atom= 732\n", - "Step= 307, Dmax= 1.9e-02 nm, Epot= -4.52102e+04 Fmax= 3.54375e+02, atom= 732\n", - "Step= 308, Dmax= 2.3e-02 nm, Epot= -4.52168e+04 Fmax= 2.67085e+02, atom= 401\n", - "Step= 310, Dmax= 1.4e-02 nm, Epot= -4.52223e+04 Fmax= 7.35888e+01, atom= 401\n", - "Step= 311, Dmax= 1.6e-02 nm, Epot= -4.52252e+04 Fmax= 3.17462e+02, atom= 401\n", - "Step= 312, Dmax= 2.0e-02 nm, Epot= -4.52308e+04 Fmax= 1.48920e+02, atom= 401\n", - "Step= 314, Dmax= 1.2e-02 nm, Epot= -4.52339e+04 Fmax= 1.24568e+02, atom= 401\n", - "Step= 315, Dmax= 1.4e-02 nm, Epot= -4.52356e+04 Fmax= 2.10116e+02, atom= 401\n", - "Step= 316, Dmax= 1.7e-02 nm, Epot= -4.52386e+04 Fmax= 2.07917e+02, atom= 401\n", - "Step= 317, Dmax= 2.0e-02 nm, Epot= -4.52395e+04 Fmax= 2.72514e+02, atom= 401\n", - "Step= 318, Dmax= 2.4e-02 nm, Epot= -4.52402e+04 Fmax= 3.42851e+02, atom= 401\n", - "Step= 319, Dmax= 2.9e-02 nm, Epot= -4.52420e+04 Fmax= 3.49525e+02, atom= 401\n", - "Step= 321, Dmax= 1.8e-02 nm, Epot= -4.52519e+04 Fmax= 9.30597e+01, atom= 732\n", - "Step= 323, Dmax= 1.1e-02 nm, Epot= -4.52552e+04 Fmax= 1.14687e+02, atom= 1356\n", - "Step= 324, Dmax= 1.3e-02 nm, Epot= -4.52573e+04 Fmax= 1.87465e+02, atom= 401\n", - "Step= 325, Dmax= 1.5e-02 nm, Epot= -4.52605e+04 Fmax= 1.65437e+02, atom= 401\n", - "Step= 326, Dmax= 1.8e-02 nm, Epot= -4.52609e+04 Fmax= 2.77895e+02, atom= 401\n", - "Step= 327, Dmax= 2.2e-02 nm, Epot= -4.52649e+04 Fmax= 2.27756e+02, atom= 401\n", - "Step= 329, Dmax= 1.3e-02 nm, Epot= -4.52703e+04 Fmax= 8.33427e+01, atom= 732\n", - "Step= 330, Dmax= 1.6e-02 nm, Epot= -4.52715e+04 Fmax= 2.74829e+02, atom= 732\n", - "Step= 331, Dmax= 1.9e-02 nm, Epot= -4.52768e+04 Fmax= 1.80904e+02, atom= 1356\n", - "Step= 333, Dmax= 1.1e-02 nm, Epot= -4.52807e+04 Fmax= 8.10176e+01, atom= 4016\n", - "Step= 334, Dmax= 1.4e-02 nm, Epot= -4.52828e+04 Fmax= 2.32433e+02, atom= 401\n", - "Step= 335, Dmax= 1.6e-02 nm, Epot= -4.52872e+04 Fmax= 1.43260e+02, atom= 1356\n", - "Step= 337, Dmax= 9.8e-03 nm, Epot= -4.52905e+04 Fmax= 7.93137e+01, atom= 732\n", - "Step= 338, Dmax= 1.2e-02 nm, Epot= -4.52927e+04 Fmax= 1.94381e+02, atom= 1356\n", - "Step= 339, Dmax= 1.4e-02 nm, Epot= -4.52964e+04 Fmax= 1.33096e+02, atom= 1356\n", - "Step= 340, Dmax= 1.7e-02 nm, Epot= -4.52966e+04 Fmax= 2.68275e+02, atom= 1356\n", - "Step= 341, Dmax= 2.0e-02 nm, Epot= -4.53009e+04 Fmax= 2.00702e+02, atom= 1356\n", - "Step= 343, Dmax= 1.2e-02 nm, Epot= -4.53055e+04 Fmax= 7.73948e+01, atom= 401\n", - "Step= 344, Dmax= 1.5e-02 nm, Epot= -4.53070e+04 Fmax= 2.50722e+02, atom= 401\n", - "Step= 345, Dmax= 1.8e-02 nm, Epot= -4.53119e+04 Fmax= 1.53401e+02, atom= 1356\n", - "Step= 347, Dmax= 1.1e-02 nm, Epot= -4.53153e+04 Fmax= 8.46940e+01, atom= 7326\n", - "Step= 348, Dmax= 1.3e-02 nm, Epot= -4.53172e+04 Fmax= 2.01191e+02, atom= 732\n", - "Step= 349, Dmax= 1.5e-02 nm, Epot= -4.53208e+04 Fmax= 1.40161e+02, atom= 1356\n", - "Step= 351, Dmax= 9.1e-03 nm, Epot= -4.53241e+04 Fmax= 5.95074e+01, atom= 401\n", - "Step= 352, Dmax= 1.1e-02 nm, Epot= -4.53266e+04 Fmax= 1.87251e+02, atom= 1356\n", - "Step= 353, Dmax= 1.3e-02 nm, Epot= -4.53306e+04 Fmax= 1.13401e+02, atom= 1356\n", - "Step= 354, Dmax= 1.6e-02 nm, Epot= -4.53308e+04 Fmax= 2.37663e+02, atom= 1356\n", - "Step= 355, Dmax= 1.9e-02 nm, Epot= -4.53347e+04 Fmax= 1.91627e+02, atom= 1356\n", - "Step= 357, Dmax= 1.1e-02 nm, Epot= -4.53392e+04 Fmax= 6.85218e+01, atom= 7326\n", - "Step= 358, Dmax= 1.4e-02 nm, Epot= -4.53414e+04 Fmax= 2.28151e+02, atom= 732\n", - "Step= 359, Dmax= 1.6e-02 nm, Epot= -4.53455e+04 Fmax= 1.32929e+02, atom= 732\n", - "Step= 361, Dmax= 9.8e-03 nm, Epot= -4.53484e+04 Fmax= 7.51858e+01, atom= 732\n", - "Step= 362, Dmax= 1.2e-02 nm, Epot= -4.53500e+04 Fmax= 1.84048e+02, atom= 732\n", - "Step= 363, Dmax= 1.4e-02 nm, Epot= -4.53536e+04 Fmax= 1.32221e+02, atom= 732\n", - "Step= 365, Dmax= 8.4e-03 nm, Epot= -4.53566e+04 Fmax= 5.64467e+01, atom= 732\n", - "Step= 366, Dmax= 1.0e-02 nm, Epot= -4.53593e+04 Fmax= 1.64438e+02, atom= 732\n", - "Step= 367, Dmax= 1.2e-02 nm, Epot= -4.53625e+04 Fmax= 1.01697e+02, atom= 732\n", - "Step= 368, Dmax= 1.5e-02 nm, Epot= -4.53629e+04 Fmax= 2.30214e+02, atom= 732\n", - "Step= 369, Dmax= 1.7e-02 nm, Epot= -4.53669e+04 Fmax= 1.52216e+02, atom= 732\n", - "Step= 371, Dmax= 1.0e-02 nm, Epot= -4.53701e+04 Fmax= 6.64692e+01, atom= 732\n", - "Step= 372, Dmax= 1.3e-02 nm, Epot= -4.53705e+04 Fmax= 2.16511e+02, atom= 732\n", - "Step= 373, Dmax= 1.5e-02 nm, Epot= -4.53755e+04 Fmax= 1.22384e+02, atom= 732\n", - "Step= 375, Dmax= 9.1e-03 nm, Epot= -4.53782e+04 Fmax= 7.43448e+01, atom= 732\n", - "Step= 376, Dmax= 1.1e-02 nm, Epot= -4.53798e+04 Fmax= 1.61537e+02, atom= 732\n", - "Step= 377, Dmax= 1.3e-02 nm, Epot= -4.53827e+04 Fmax= 1.20142e+02, atom= 732\n", - "Step= 379, Dmax= 7.8e-03 nm, Epot= -4.53855e+04 Fmax= 4.46628e+01, atom= 732\n", - "Step= 380, Dmax= 9.4e-03 nm, Epot= -4.53873e+04 Fmax= 1.63830e+02, atom= 732\n", - "Step= 381, Dmax= 1.1e-02 nm, Epot= -4.53914e+04 Fmax= 8.44229e+01, atom= 732\n", - "Step= 383, Dmax= 6.8e-03 nm, Epot= -4.53937e+04 Fmax= 6.03527e+01, atom= 732\n", - "Step= 384, Dmax= 8.1e-03 nm, Epot= -4.53953e+04 Fmax= 1.14338e+02, atom= 732\n", - "Step= 385, Dmax= 9.7e-03 nm, Epot= -4.53976e+04 Fmax= 9.84215e+01, atom= 1264\n", - "Step= 386, Dmax= 1.2e-02 nm, Epot= -4.53977e+04 Fmax= 1.64252e+02, atom= 1264\n", - "Step= 387, Dmax= 1.4e-02 nm, Epot= -4.54000e+04 Fmax= 1.49182e+02, atom= 787\n", - "Step= 389, Dmax= 8.4e-03 nm, Epot= -4.54049e+04 Fmax= 3.60901e+01, atom= 718\n", - "Step= 390, Dmax= 1.0e-02 nm, Epot= -4.54064e+04 Fmax= 1.66410e+02, atom= 718\n", - "Step= 391, Dmax= 1.2e-02 nm, Epot= -4.54110e+04 Fmax= 1.05040e+02, atom= 1264\n", - "Step= 393, Dmax= 7.3e-03 nm, Epot= -4.54139e+04 Fmax= 6.61495e+01, atom= 1156\n", - "Step= 394, Dmax= 8.7e-03 nm, Epot= -4.54148e+04 Fmax= 1.47879e+02, atom= 1156\n", - "Step= 395, Dmax= 1.0e-02 nm, Epot= -4.54178e+04 Fmax= 1.02769e+02, atom= 1156\n", - "Step= 396, Dmax= 1.3e-02 nm, Epot= -4.54180e+04 Fmax= 2.06505e+02, atom= 1156\n", - "Step= 397, Dmax= 1.5e-02 nm, Epot= -4.54212e+04 Fmax= 1.53777e+02, atom= 1156\n", - "Step= 399, Dmax= 9.0e-03 nm, Epot= -4.54244e+04 Fmax= 5.19430e+01, atom= 1156\n", - "Step= 400, Dmax= 1.1e-02 nm, Epot= -4.54263e+04 Fmax= 2.09038e+02, atom= 1156\n", - "Step= 401, Dmax= 1.3e-02 nm, Epot= -4.54300e+04 Fmax= 1.01438e+02, atom= 1156\n", - "Step= 402, Dmax= 1.6e-02 nm, Epot= -4.54301e+04 Fmax= 2.62119e+02, atom= 1156\n", - "Step= 403, Dmax= 1.9e-02 nm, Epot= -4.54338e+04 Fmax= 1.79294e+02, atom= 1156\n", - "Step= 405, Dmax= 1.1e-02 nm, Epot= -4.54364e+04 Fmax= 8.25895e+01, atom= 1156\n", - "Step= 406, Dmax= 1.4e-02 nm, Epot= -4.54373e+04 Fmax= 2.61566e+02, atom= 1156\n", - "Step= 407, Dmax= 1.6e-02 nm, Epot= -4.54407e+04 Fmax= 1.34431e+02, atom= 1156\n", - "Step= 409, Dmax= 9.7e-03 nm, Epot= -4.54428e+04 Fmax= 8.56312e+01, atom= 1156\n", - "Step= 410, Dmax= 1.2e-02 nm, Epot= -4.54443e+04 Fmax= 1.86190e+02, atom= 1156\n", - "Step= 411, Dmax= 1.4e-02 nm, Epot= -4.54467e+04 Fmax= 1.41469e+02, atom= 1156\n", - "Step= 412, Dmax= 1.7e-02 nm, Epot= -4.54473e+04 Fmax= 2.46066e+02, atom= 1156\n", - "Step= 413, Dmax= 2.0e-02 nm, Epot= -4.54496e+04 Fmax= 2.26702e+02, atom= 1156\n", - "Step= 415, Dmax= 1.2e-02 nm, Epot= -4.54528e+04 Fmax= 6.13745e+01, atom= 1066\n", - "Step= 416, Dmax= 1.5e-02 nm, Epot= -4.54545e+04 Fmax= 3.11539e+02, atom= 1156\n", - "Step= 417, Dmax= 1.7e-02 nm, Epot= -4.54584e+04 Fmax= 1.31022e+02, atom= 1156\n", - "Step= 419, Dmax= 1.0e-02 nm, Epot= -4.54604e+04 Fmax= 1.03603e+02, atom= 1156\n", - "Step= 420, Dmax= 1.3e-02 nm, Epot= -4.54619e+04 Fmax= 1.85451e+02, atom= 1156\n", - "Step= 421, Dmax= 1.5e-02 nm, Epot= -4.54640e+04 Fmax= 1.63973e+02, atom= 1156\n", - "Step= 422, Dmax= 1.8e-02 nm, Epot= -4.54647e+04 Fmax= 2.48883e+02, atom= 1156\n", - "Step= 423, Dmax= 2.2e-02 nm, Epot= -4.54666e+04 Fmax= 2.56839e+02, atom= 1156\n", - "Step= 425, Dmax= 1.3e-02 nm, Epot= -4.54703e+04 Fmax= 5.82463e+01, atom= 1066\n", - "Step= 426, Dmax= 1.6e-02 nm, Epot= -4.54726e+04 Fmax= 3.14469e+02, atom= 1156\n", - "Step= 427, Dmax= 1.9e-02 nm, Epot= -4.54763e+04 Fmax= 1.59195e+02, atom= 1156\n", - "Step= 429, Dmax= 1.1e-02 nm, Epot= -4.54786e+04 Fmax= 8.89682e+01, atom= 1156\n", - "Step= 430, Dmax= 1.3e-02 nm, Epot= -4.54799e+04 Fmax= 2.22102e+02, atom= 1156\n", - "Step= 431, Dmax= 1.6e-02 nm, Epot= -4.54828e+04 Fmax= 1.50545e+02, atom= 1156\n", - "Step= 433, Dmax= 9.7e-03 nm, Epot= -4.54849e+04 Fmax= 7.03927e+01, atom= 1156\n", - "Step= 434, Dmax= 1.2e-02 nm, Epot= -4.54869e+04 Fmax= 2.13873e+02, atom= 1156\n", - "Step= 435, Dmax= 1.4e-02 nm, Epot= -4.54895e+04 Fmax= 1.15643e+02, atom= 1156\n", - "Step= 436, Dmax= 1.7e-02 nm, Epot= -4.54900e+04 Fmax= 2.96026e+02, atom= 1156\n", - "Step= 437, Dmax= 2.0e-02 nm, Epot= -4.54933e+04 Fmax= 1.75966e+02, atom= 1156\n", - "Step= 439, Dmax= 1.2e-02 nm, Epot= -4.54960e+04 Fmax= 8.59731e+01, atom= 1156\n", - "Step= 440, Dmax= 1.4e-02 nm, Epot= -4.54972e+04 Fmax= 2.49303e+02, atom= 1156\n", - "Step= 441, Dmax= 1.7e-02 nm, Epot= -4.55007e+04 Fmax= 1.49656e+02, atom= 1156\n", - "Step= 443, Dmax= 1.0e-02 nm, Epot= -4.55029e+04 Fmax= 8.37383e+01, atom= 1156\n", - "Step= 444, Dmax= 1.3e-02 nm, Epot= -4.55046e+04 Fmax= 2.16624e+02, atom= 1156\n", - "Step= 445, Dmax= 1.5e-02 nm, Epot= -4.55072e+04 Fmax= 1.30897e+02, atom= 1156\n", - "Step= 446, Dmax= 1.8e-02 nm, Epot= -4.55076e+04 Fmax= 3.03976e+02, atom= 1156\n", - "Step= 447, Dmax= 2.2e-02 nm, Epot= -4.55108e+04 Fmax= 1.94901e+02, atom= 1156\n", - "Step= 449, Dmax= 1.3e-02 nm, Epot= -4.55139e+04 Fmax= 8.18339e+01, atom= 1156\n", - "Step= 450, Dmax= 1.6e-02 nm, Epot= -4.55150e+04 Fmax= 2.81635e+02, atom= 1156\n", - "Step= 451, Dmax= 1.9e-02 nm, Epot= -4.55191e+04 Fmax= 1.46740e+02, atom= 1156\n", - "Step= 453, Dmax= 1.1e-02 nm, Epot= -4.55213e+04 Fmax= 9.88467e+01, atom= 1156\n", - "Step= 454, Dmax= 1.3e-02 nm, Epot= -4.55229e+04 Fmax= 2.17986e+02, atom= 1156\n", - "Step= 455, Dmax= 1.6e-02 nm, Epot= -4.55255e+04 Fmax= 1.48312e+02, atom= 1156\n", - "Step= 456, Dmax= 1.9e-02 nm, Epot= -4.55257e+04 Fmax= 3.11856e+02, atom= 1156\n", - "Step= 457, Dmax= 2.3e-02 nm, Epot= -4.55288e+04 Fmax= 2.14631e+02, atom= 1156\n", - "Step= 459, Dmax= 1.4e-02 nm, Epot= -4.55323e+04 Fmax= 7.71938e+01, atom= 1156\n", - "Step= 460, Dmax= 1.7e-02 nm, Epot= -4.55330e+04 Fmax= 3.21334e+02, atom= 1156\n", - "Step= 461, Dmax= 2.0e-02 nm, Epot= -4.55381e+04 Fmax= 1.41615e+02, atom= 1156\n", - "Step= 463, Dmax= 1.2e-02 nm, Epot= -4.55403e+04 Fmax= 1.15698e+02, atom= 1156\n", - "Step= 464, Dmax= 1.4e-02 nm, Epot= -4.55418e+04 Fmax= 2.17832e+02, atom= 1156\n", - "Step= 465, Dmax= 1.7e-02 nm, Epot= -4.55442e+04 Fmax= 1.67154e+02, atom= 1156\n", - "Step= 466, Dmax= 2.1e-02 nm, Epot= -4.55444e+04 Fmax= 3.17514e+02, atom= 1156\n", - "Step= 467, Dmax= 2.5e-02 nm, Epot= -4.55473e+04 Fmax= 2.36436e+02, atom= 1156\n", - "Step= 469, Dmax= 1.5e-02 nm, Epot= -4.55513e+04 Fmax= 7.12272e+01, atom= 1156\n", - "Step= 470, Dmax= 1.8e-02 nm, Epot= -4.55515e+04 Fmax= 3.70785e+02, atom= 1156\n", - "Step= 471, Dmax= 2.2e-02 nm, Epot= -4.55580e+04 Fmax= 1.35358e+02, atom= 1156\n", - "Step= 473, Dmax= 1.3e-02 nm, Epot= -4.55602e+04 Fmax= 1.33076e+02, atom= 1156\n", - "Step= 474, Dmax= 1.6e-02 nm, Epot= -4.55617e+04 Fmax= 2.16578e+02, atom= 1156\n", - "Step= 475, Dmax= 1.9e-02 nm, Epot= -4.55639e+04 Fmax= 1.86607e+02, atom= 1156\n", - "Step= 476, Dmax= 2.2e-02 nm, Epot= -4.55641e+04 Fmax= 3.24494e+02, atom= 1156\n", - "Step= 477, Dmax= 2.7e-02 nm, Epot= -4.55667e+04 Fmax= 2.59519e+02, atom= 1156\n", - "Step= 479, Dmax= 1.6e-02 nm, Epot= -4.55715e+04 Fmax= 6.55095e+01, atom= 1156\n", - "Step= 481, Dmax= 9.7e-03 nm, Epot= -4.55741e+04 Fmax= 1.50405e+02, atom= 1156\n", - "Step= 482, Dmax= 1.2e-02 nm, Epot= -4.55766e+04 Fmax= 1.03609e+02, atom= 1156\n", - "Step= 483, Dmax= 1.4e-02 nm, Epot= -4.55781e+04 Fmax= 1.92464e+02, atom= 1156\n", - "Step= 484, Dmax= 1.7e-02 nm, Epot= -4.55806e+04 Fmax= 1.70362e+02, atom= 1156\n", - "Step= 485, Dmax= 2.0e-02 nm, Epot= -4.55808e+04 Fmax= 2.57242e+02, atom= 1156\n", - "Step= 486, Dmax= 2.4e-02 nm, Epot= -4.55825e+04 Fmax= 2.66114e+02, atom= 1156\n", - "Step= 488, Dmax= 1.4e-02 nm, Epot= -4.55879e+04 Fmax= 6.06032e+01, atom= 1066\n", - "Step= 489, Dmax= 1.7e-02 nm, Epot= -4.55881e+04 Fmax= 3.13496e+02, atom= 1156\n", - "Step= 490, Dmax= 2.1e-02 nm, Epot= -4.55935e+04 Fmax= 1.78824e+02, atom= 1156\n", - "Step= 492, Dmax= 1.2e-02 nm, Epot= -4.55970e+04 Fmax= 8.06860e+01, atom= 1129\n", - "Step= 494, Dmax= 7.5e-03 nm, Epot= -4.55990e+04 Fmax= 9.39491e+01, atom= 1129\n", - "Step= 495, Dmax= 9.0e-03 nm, Epot= -4.56008e+04 Fmax= 1.15327e+02, atom= 1129\n", - "Step= 496, Dmax= 1.1e-02 nm, Epot= -4.56026e+04 Fmax= 1.33503e+02, atom= 1129\n", - "Step= 497, Dmax= 1.3e-02 nm, Epot= -4.56041e+04 Fmax= 1.68267e+02, atom= 1129\n", - "Step= 498, Dmax= 1.6e-02 nm, Epot= -4.56056e+04 Fmax= 1.89476e+02, atom= 1129\n", - "Step= 499, Dmax= 1.9e-02 nm, Epot= -4.56064e+04 Fmax= 2.45543e+02, atom= 1129\n", - "Step= 500, Dmax= 2.2e-02 nm, Epot= -4.56076e+04 Fmax= 2.67980e+02, atom= 1129\n", - "Step= 502, Dmax= 1.3e-02 nm, Epot= -4.56126e+04 Fmax= 4.69913e+01, atom= 9499\n", - "Step= 503, Dmax= 1.6e-02 nm, Epot= -4.56147e+04 Fmax= 3.20608e+02, atom= 949\n", - "Step= 504, Dmax= 1.9e-02 nm, Epot= -4.56193e+04 Fmax= 1.80850e+02, atom= 1129\n", - "Step= 506, Dmax= 1.2e-02 nm, Epot= -4.56217e+04 Fmax= 7.40528e+01, atom= 1129\n", - "Step= 507, Dmax= 1.4e-02 nm, Epot= -4.56220e+04 Fmax= 2.82158e+02, atom= 1129\n", - "Step= 508, Dmax= 1.7e-02 nm, Epot= -4.56260e+04 Fmax= 1.16116e+02, atom= 1129\n", - "Step= 510, Dmax= 1.0e-02 nm, Epot= -4.56277e+04 Fmax= 1.03945e+02, atom= 1129\n", - "Step= 511, Dmax= 1.2e-02 nm, Epot= -4.56289e+04 Fmax= 1.71334e+02, atom= 1129\n", - "Step= 512, Dmax= 1.4e-02 nm, Epot= -4.56306e+04 Fmax= 1.61667e+02, atom= 1129\n", - "Step= 513, Dmax= 1.7e-02 nm, Epot= -4.56310e+04 Fmax= 2.34953e+02, atom= 1129\n", - "Step= 514, Dmax= 2.1e-02 nm, Epot= -4.56324e+04 Fmax= 2.43803e+02, atom= 1129\n", - "Step= 516, Dmax= 1.2e-02 nm, Epot= -4.56362e+04 Fmax= 4.91039e+01, atom= 1287\n", - "Step= 517, Dmax= 1.5e-02 nm, Epot= -4.56380e+04 Fmax= 3.06609e+02, atom= 1129\n", - "Step= 518, Dmax= 1.8e-02 nm, Epot= -4.56418e+04 Fmax= 1.35994e+02, atom= 1129\n", - "Step= 520, Dmax= 1.1e-02 nm, Epot= -4.56436e+04 Fmax= 9.97900e+01, atom= 1129\n", - "Step= 521, Dmax= 1.3e-02 nm, Epot= -4.56442e+04 Fmax= 1.97176e+02, atom= 1129\n", - "Step= 522, Dmax= 1.6e-02 nm, Epot= -4.56463e+04 Fmax= 1.58407e+02, atom= 1129\n", - "Step= 524, Dmax= 9.3e-03 nm, Epot= -4.56484e+04 Fmax= 5.35071e+01, atom= 1129\n", - "Step= 525, Dmax= 1.1e-02 nm, Epot= -4.56500e+04 Fmax= 2.12661e+02, atom= 1129\n", - "Step= 526, Dmax= 1.3e-02 nm, Epot= -4.56525e+04 Fmax= 9.93462e+01, atom= 1129\n", - "Step= 528, Dmax= 8.0e-03 nm, Epot= -4.56540e+04 Fmax= 7.90839e+01, atom= 1129\n", - "Step= 529, Dmax= 9.6e-03 nm, Epot= -4.56553e+04 Fmax= 1.39025e+02, atom= 1129\n", - "Step= 530, Dmax= 1.2e-02 nm, Epot= -4.56568e+04 Fmax= 1.25581e+02, atom= 1129\n", - "Step= 531, Dmax= 1.4e-02 nm, Epot= -4.56576e+04 Fmax= 1.88156e+02, atom= 1129\n", - "Step= 532, Dmax= 1.7e-02 nm, Epot= -4.56589e+04 Fmax= 1.92519e+02, atom= 1129\n", - "Step= 533, Dmax= 2.0e-02 nm, Epot= -4.56589e+04 Fmax= 2.58456e+02, atom= 1129\n", - "Step= 534, Dmax= 2.4e-02 nm, Epot= -4.56596e+04 Fmax= 2.89339e+02, atom= 1129\n", - "Step= 536, Dmax= 1.4e-02 nm, Epot= -4.56646e+04 Fmax= 5.21205e+01, atom= 1287\n", - "Step= 537, Dmax= 1.7e-02 nm, Epot= -4.56658e+04 Fmax= 3.31745e+02, atom= 1287\n", - "Step= 538, Dmax= 2.1e-02 nm, Epot= -4.56694e+04 Fmax= 1.70816e+02, atom= 1129\n", - "Step= 540, Dmax= 1.2e-02 nm, Epot= -4.56715e+04 Fmax= 9.49721e+01, atom= 1129\n", - "Step= 542, Dmax= 7.5e-03 nm, Epot= -4.56730e+04 Fmax= 7.46838e+01, atom= 1129\n", - "Step= 543, Dmax= 9.0e-03 nm, Epot= -4.56743e+04 Fmax= 1.26244e+02, atom= 1129\n", - "Step= 544, Dmax= 1.1e-02 nm, Epot= -4.56757e+04 Fmax= 1.13140e+02, atom= 1129\n", - "Step= 545, Dmax= 1.3e-02 nm, Epot= -4.56765e+04 Fmax= 1.79888e+02, atom= 1129\n", - "Step= 546, Dmax= 1.5e-02 nm, Epot= -4.56780e+04 Fmax= 1.64443e+02, atom= 1129\n", - "Step= 548, Dmax= 9.3e-03 nm, Epot= -4.56802e+04 Fmax= 3.81567e+01, atom= 1129\n", - "Step= 549, Dmax= 1.1e-02 nm, Epot= -4.56819e+04 Fmax= 2.28315e+02, atom= 1129\n", - "Step= 550, Dmax= 1.3e-02 nm, Epot= -4.56853e+04 Fmax= 8.72442e+01, atom= 1129\n", - "Step= 552, Dmax= 8.0e-03 nm, Epot= -4.56866e+04 Fmax= 8.59273e+01, atom= 1129\n", - "Step= 553, Dmax= 9.6e-03 nm, Epot= -4.56878e+04 Fmax= 1.30850e+02, atom= 1129\n", - "Step= 554, Dmax= 1.2e-02 nm, Epot= -4.56892e+04 Fmax= 1.23501e+02, atom= 1129\n", - "Step= 555, Dmax= 1.4e-02 nm, Epot= -4.56898e+04 Fmax= 1.89320e+02, atom= 1129\n", - "Step= 556, Dmax= 1.7e-02 nm, Epot= -4.56912e+04 Fmax= 1.77067e+02, atom= 1129\n", - "Step= 558, Dmax= 1.0e-02 nm, Epot= -4.56938e+04 Fmax= 3.85959e+01, atom= 1129\n", - "Step= 559, Dmax= 1.2e-02 nm, Epot= -4.56948e+04 Fmax= 2.50446e+02, atom= 1129\n", - "Step= 560, Dmax= 1.4e-02 nm, Epot= -4.56990e+04 Fmax= 8.93189e+01, atom= 1129\n", - "Step= 562, Dmax= 8.6e-03 nm, Epot= -4.57003e+04 Fmax= 9.35923e+01, atom= 1129\n", - "Step= 563, Dmax= 1.0e-02 nm, Epot= -4.57014e+04 Fmax= 1.36115e+02, atom= 1129\n", - "Step= 564, Dmax= 1.2e-02 nm, Epot= -4.57026e+04 Fmax= 1.34002e+02, atom= 1129\n", - "Step= 565, Dmax= 1.5e-02 nm, Epot= -4.57029e+04 Fmax= 1.97913e+02, atom= 1129\n", - "Step= 566, Dmax= 1.8e-02 nm, Epot= -4.57041e+04 Fmax= 1.91189e+02, atom= 1129\n", - "Step= 568, Dmax= 1.1e-02 nm, Epot= -4.57075e+04 Fmax= 3.80733e+01, atom= 9499\n", - "Step= 570, Dmax= 6.4e-03 nm, Epot= -4.57090e+04 Fmax= 1.05286e+02, atom= 1129\n", - "Step= 571, Dmax= 7.7e-03 nm, Epot= -4.57107e+04 Fmax= 6.82824e+01, atom= 1129\n", - "Step= 572, Dmax= 9.3e-03 nm, Epot= -4.57111e+04 Fmax= 1.30810e+02, atom= 1129\n", - "Step= 573, Dmax= 1.1e-02 nm, Epot= -4.57126e+04 Fmax= 1.24592e+02, atom= 626\n", - "Step= 575, Dmax= 6.7e-03 nm, Epot= -4.57151e+04 Fmax= 2.88645e+01, atom= 626\n", - "Step= 576, Dmax= 8.0e-03 nm, Epot= -4.57165e+04 Fmax= 1.74019e+02, atom= 626\n", - "Step= 577, Dmax= 9.6e-03 nm, Epot= -4.57198e+04 Fmax= 5.87299e+01, atom= 626\n", - "Step= 579, Dmax= 5.8e-03 nm, Epot= -4.57210e+04 Fmax= 7.44324e+01, atom= 626\n", - "Step= 580, Dmax= 6.9e-03 nm, Epot= -4.57222e+04 Fmax= 8.57592e+01, atom= 626\n", - "Step= 581, Dmax= 8.3e-03 nm, Epot= -4.57233e+04 Fmax= 1.07498e+02, atom= 626\n", - "Step= 582, Dmax= 1.0e-02 nm, Epot= -4.57243e+04 Fmax= 1.24789e+02, atom= 626\n", - "Step= 583, Dmax= 1.2e-02 nm, Epot= -4.57251e+04 Fmax= 1.53355e+02, atom= 626\n", - "Step= 584, Dmax= 1.4e-02 nm, Epot= -4.57257e+04 Fmax= 1.83535e+02, atom= 626\n", - "Step= 585, Dmax= 1.7e-02 nm, Epot= -4.57261e+04 Fmax= 2.16522e+02, atom= 626\n", - "Step= 587, Dmax= 1.0e-02 nm, Epot= -4.57302e+04 Fmax= 3.34683e+01, atom= 111\n", - "Step= 588, Dmax= 1.2e-02 nm, Epot= -4.57319e+04 Fmax= 2.23706e+02, atom= 626\n", - "Step= 589, Dmax= 1.5e-02 nm, Epot= -4.57349e+04 Fmax= 1.57227e+02, atom= 626\n", - "Step= 591, Dmax= 8.9e-03 nm, Epot= -4.57371e+04 Fmax= 4.69325e+01, atom= 339\n", - "Step= 592, Dmax= 1.1e-02 nm, Epot= -4.57375e+04 Fmax= 2.13229e+02, atom= 626\n", - "Step= 593, Dmax= 1.3e-02 nm, Epot= -4.57408e+04 Fmax= 9.23533e+01, atom= 626\n", - "Step= 595, Dmax= 7.7e-03 nm, Epot= -4.57420e+04 Fmax= 7.89265e+01, atom= 626\n", - "Step= 596, Dmax= 9.3e-03 nm, Epot= -4.57428e+04 Fmax= 1.38552e+02, atom= 626\n", - "Step= 597, Dmax= 1.1e-02 nm, Epot= -4.57442e+04 Fmax= 1.20676e+02, atom= 626\n", - "Step= 598, Dmax= 1.3e-02 nm, Epot= -4.57443e+04 Fmax= 1.90618e+02, atom= 626\n", - "Step= 599, Dmax= 1.6e-02 nm, Epot= -4.57455e+04 Fmax= 1.85581e+02, atom= 626\n", - "Step= 601, Dmax= 9.6e-03 nm, Epot= -4.57485e+04 Fmax= 3.84797e+01, atom= 339\n", - "Step= 602, Dmax= 1.2e-02 nm, Epot= -4.57498e+04 Fmax= 2.27593e+02, atom= 626\n", - "Step= 603, Dmax= 1.4e-02 nm, Epot= -4.57530e+04 Fmax= 1.00841e+02, atom= 626\n", - "Step= 605, Dmax= 8.3e-03 nm, Epot= -4.57542e+04 Fmax= 8.62654e+01, atom= 626\n", - "Step= 606, Dmax= 1.0e-02 nm, Epot= -4.57549e+04 Fmax= 1.46401e+02, atom= 626\n", - "Step= 607, Dmax= 1.2e-02 nm, Epot= -4.57562e+04 Fmax= 1.32638e+02, atom= 626\n", - "Step= 608, Dmax= 1.4e-02 nm, Epot= -4.57563e+04 Fmax= 2.01107e+02, atom= 626\n", - "Step= 609, Dmax= 1.7e-02 nm, Epot= -4.57573e+04 Fmax= 2.04194e+02, atom= 626\n", - "Step= 611, Dmax= 1.0e-02 nm, Epot= -4.57607e+04 Fmax= 3.78875e+01, atom= 339\n", - "Step= 612, Dmax= 1.2e-02 nm, Epot= -4.57621e+04 Fmax= 2.42805e+02, atom= 626\n", - "Step= 613, Dmax= 1.5e-02 nm, Epot= -4.57653e+04 Fmax= 1.11611e+02, atom= 626\n", - "Step= 615, Dmax= 8.9e-03 nm, Epot= -4.57666e+04 Fmax= 8.98677e+01, atom= 626\n", - "Step= 616, Dmax= 1.1e-02 nm, Epot= -4.57671e+04 Fmax= 1.60285e+02, atom= 626\n", - "Step= 617, Dmax= 1.3e-02 nm, Epot= -4.57685e+04 Fmax= 1.40252e+02, atom= 626\n", - "Step= 619, Dmax= 7.7e-03 nm, Epot= -4.57705e+04 Fmax= 3.85007e+01, atom= 626\n", - "Step= 620, Dmax= 9.2e-03 nm, Epot= -4.57720e+04 Fmax= 1.75561e+02, atom= 626\n", - "Step= 621, Dmax= 1.1e-02 nm, Epot= -4.57742e+04 Fmax= 8.31898e+01, atom= 626\n", - "Step= 623, Dmax= 6.7e-03 nm, Epot= -4.57754e+04 Fmax= 6.76687e+01, atom= 626\n", - "Step= 624, Dmax= 8.0e-03 nm, Epot= -4.57764e+04 Fmax= 1.18686e+02, atom= 626\n", - "Step= 625, Dmax= 9.6e-03 nm, Epot= -4.57776e+04 Fmax= 1.04747e+02, atom= 626\n", - "Step= 626, Dmax= 1.2e-02 nm, Epot= -4.57781e+04 Fmax= 1.62329e+02, atom= 626\n", - "Step= 627, Dmax= 1.4e-02 nm, Epot= -4.57792e+04 Fmax= 1.61684e+02, atom= 626\n", - "Step= 629, Dmax= 8.3e-03 nm, Epot= -4.57815e+04 Fmax= 3.11100e+01, atom= 626\n", - "Step= 630, Dmax= 9.9e-03 nm, Epot= -4.57835e+04 Fmax= 2.00061e+02, atom= 626\n", - "Step= 631, Dmax= 1.2e-02 nm, Epot= -4.57861e+04 Fmax= 8.06966e+01, atom= 626\n", - "Step= 633, Dmax= 7.2e-03 nm, Epot= -4.57872e+04 Fmax= 8.20879e+01, atom= 626\n", - "Step= 634, Dmax= 8.6e-03 nm, Epot= -4.57881e+04 Fmax= 1.16511e+02, atom= 626\n", - "Step= 635, Dmax= 1.0e-02 nm, Epot= -4.57891e+04 Fmax= 1.23377e+02, atom= 626\n", - "Step= 636, Dmax= 1.2e-02 nm, Epot= -4.57897e+04 Fmax= 1.62122e+02, atom= 626\n", - "Step= 637, Dmax= 1.5e-02 nm, Epot= -4.57903e+04 Fmax= 1.86355e+02, atom= 626\n", - "Step= 638, Dmax= 1.8e-02 nm, Epot= -4.57905e+04 Fmax= 2.24158e+02, atom= 626\n", - "Step= 640, Dmax= 1.1e-02 nm, Epot= -4.57942e+04 Fmax= 3.34035e+01, atom= 111\n", - "Step= 641, Dmax= 1.3e-02 nm, Epot= -4.57957e+04 Fmax= 2.23691e+02, atom= 626\n", - "Step= 642, Dmax= 1.5e-02 nm, Epot= -4.57982e+04 Fmax= 1.73777e+02, atom= 626\n", - "Step= 644, Dmax= 9.2e-03 nm, Epot= -4.58004e+04 Fmax= 4.01915e+01, atom= 339\n", - "Step= 645, Dmax= 1.1e-02 nm, Epot= -4.58010e+04 Fmax= 2.16701e+02, atom= 626\n", - "Step= 646, Dmax= 1.3e-02 nm, Epot= -4.58039e+04 Fmax= 9.80511e+01, atom= 626\n", - "Step= 648, Dmax= 8.0e-03 nm, Epot= -4.58050e+04 Fmax= 7.75466e+01, atom= 626\n", - "Step= 649, Dmax= 9.6e-03 nm, Epot= -4.58056e+04 Fmax= 1.45271e+02, atom= 626\n", - "Step= 650, Dmax= 1.1e-02 nm, Epot= -4.58069e+04 Fmax= 1.21950e+02, atom= 626\n", - "Step= 652, Dmax= 6.9e-03 nm, Epot= -4.58084e+04 Fmax= 3.68743e+01, atom= 626\n", - "Step= 653, Dmax= 8.3e-03 nm, Epot= -4.58097e+04 Fmax= 1.53413e+02, atom= 626\n", - "Step= 654, Dmax= 9.9e-03 nm, Epot= -4.58115e+04 Fmax= 7.53789e+01, atom= 626\n", - "Step= 656, Dmax= 6.0e-03 nm, Epot= -4.58125e+04 Fmax= 5.92159e+01, atom= 626\n", - "Step= 657, Dmax= 7.1e-03 nm, Epot= -4.58134e+04 Fmax= 1.05945e+02, atom= 626\n", - "Step= 658, Dmax= 8.6e-03 nm, Epot= -4.58144e+04 Fmax= 9.28509e+01, atom= 626\n", - "Step= 659, Dmax= 1.0e-02 nm, Epot= -4.58149e+04 Fmax= 1.43778e+02, atom= 626\n", - "Step= 660, Dmax= 1.2e-02 nm, Epot= -4.58158e+04 Fmax= 1.44076e+02, atom= 626\n", - "Step= 661, Dmax= 1.5e-02 nm, Epot= -4.58159e+04 Fmax= 1.96017e+02, atom= 626\n", - "Step= 662, Dmax= 1.8e-02 nm, Epot= -4.58162e+04 Fmax= 2.21198e+02, atom= 626\n", - "Step= 664, Dmax= 1.1e-02 nm, Epot= -4.58197e+04 Fmax= 2.86682e+01, atom= 339\n", - "Step= 665, Dmax= 1.3e-02 nm, Epot= -4.58216e+04 Fmax= 2.46250e+02, atom= 339\n", - "Step= 666, Dmax= 1.5e-02 nm, Epot= -4.58244e+04 Fmax= 1.17483e+02, atom= 626\n", - "Step= 668, Dmax= 9.2e-03 nm, Epot= -4.58255e+04 Fmax= 9.35294e+01, atom= 626\n", - "Step= 669, Dmax= 1.1e-02 nm, Epot= -4.58257e+04 Fmax= 1.60133e+02, atom= 626\n", - "Step= 670, Dmax= 1.3e-02 nm, Epot= -4.58268e+04 Fmax= 1.47075e+02, atom= 626\n", - "Step= 672, Dmax= 8.0e-03 nm, Epot= -4.58286e+04 Fmax= 3.48702e+01, atom= 626\n", - "Step= 673, Dmax= 9.6e-03 nm, Epot= -4.58296e+04 Fmax= 1.84975e+02, atom= 626\n", - "Step= 674, Dmax= 1.1e-02 nm, Epot= -4.58317e+04 Fmax= 7.91715e+01, atom= 626\n", - "Step= 676, Dmax= 6.9e-03 nm, Epot= -4.58326e+04 Fmax= 7.54126e+01, atom= 626\n", - "Step= 677, Dmax= 8.3e-03 nm, Epot= -4.58332e+04 Fmax= 1.13053e+02, atom= 626\n", - "Step= 678, Dmax= 9.9e-03 nm, Epot= -4.58341e+04 Fmax= 1.13923e+02, atom= 626\n", - "Step= 679, Dmax= 1.2e-02 nm, Epot= -4.58344e+04 Fmax= 1.56866e+02, atom= 626\n", - "Step= 680, Dmax= 1.4e-02 nm, Epot= -4.58349e+04 Fmax= 1.73781e+02, atom= 626\n", - "Step= 682, Dmax= 8.6e-03 nm, Epot= -4.58373e+04 Fmax= 2.43104e+01, atom= 339\n", - "Step= 683, Dmax= 1.0e-02 nm, Epot= -4.58392e+04 Fmax= 1.98552e+02, atom= 626\n", - "Step= 684, Dmax= 1.2e-02 nm, Epot= -4.58414e+04 Fmax= 8.76776e+01, atom= 626\n", - "Step= 686, Dmax= 7.4e-03 nm, Epot= -4.58423e+04 Fmax= 7.96636e+01, atom= 626\n", - "Step= 687, Dmax= 8.9e-03 nm, Epot= -4.58428e+04 Fmax= 1.22100e+02, atom= 626\n", - "Step= 688, Dmax= 1.1e-02 nm, Epot= -4.58436e+04 Fmax= 1.22873e+02, atom= 626\n", - "Step= 689, Dmax= 1.3e-02 nm, Epot= -4.58437e+04 Fmax= 1.67119e+02, atom= 626\n", - "Step= 690, Dmax= 1.5e-02 nm, Epot= -4.58441e+04 Fmax= 1.88465e+02, atom= 626\n", - "Step= 692, Dmax= 9.2e-03 nm, Epot= -4.58468e+04 Fmax= 2.43464e+01, atom= 339\n", - "Step= 693, Dmax= 1.1e-02 nm, Epot= -4.58485e+04 Fmax= 2.13060e+02, atom= 626\n", - "Step= 694, Dmax= 1.3e-02 nm, Epot= -4.58508e+04 Fmax= 9.51410e+01, atom= 626\n", - "Step= 696, Dmax= 7.9e-03 nm, Epot= -4.58517e+04 Fmax= 8.46092e+01, atom= 626\n", - "Step= 697, Dmax= 9.5e-03 nm, Epot= -4.58520e+04 Fmax= 1.31069e+02, atom= 626\n", - "Step= 698, Dmax= 1.1e-02 nm, Epot= -4.58527e+04 Fmax= 1.31274e+02, atom= 626\n", - "Step= 700, Dmax= 6.9e-03 nm, Epot= -4.58543e+04 Fmax= 2.45783e+01, atom= 626\n", - "Step= 701, Dmax= 8.2e-03 nm, Epot= -4.58556e+04 Fmax= 1.62084e+02, atom= 626\n", - "Step= 702, Dmax= 9.9e-03 nm, Epot= -4.58574e+04 Fmax= 6.35204e+01, atom= 626\n", - "Step= 704, Dmax= 5.9e-03 nm, Epot= -4.58581e+04 Fmax= 6.93124e+01, atom= 626\n", - "Step= 705, Dmax= 7.1e-03 nm, Epot= -4.58587e+04 Fmax= 9.09135e+01, atom= 626\n", - "Step= 706, Dmax= 8.5e-03 nm, Epot= -4.58593e+04 Fmax= 1.03836e+02, atom= 626\n", - "Step= 707, Dmax= 1.0e-02 nm, Epot= -4.58597e+04 Fmax= 1.26700e+02, atom= 626\n", - "Step= 708, Dmax= 1.2e-02 nm, Epot= -4.58600e+04 Fmax= 1.55535e+02, atom= 626\n", - "Step= 709, Dmax= 1.5e-02 nm, Epot= -4.58602e+04 Fmax= 1.76519e+02, atom= 626\n", - "Step= 711, Dmax= 8.9e-03 nm, Epot= -4.58627e+04 Fmax= 2.80137e+01, atom= 111\n", - "Step= 713, Dmax= 5.3e-03 nm, Epot= -4.58637e+04 Fmax= 8.28236e+01, atom= 626\n", - "Step= 714, Dmax= 6.4e-03 nm, Epot= -4.58646e+04 Fmax= 6.59385e+01, atom= 626\n", - "Step= 715, Dmax= 7.7e-03 nm, Epot= -4.58648e+04 Fmax= 1.04491e+02, atom= 626\n", - "Step= 716, Dmax= 9.2e-03 nm, Epot= -4.58654e+04 Fmax= 1.04483e+02, atom= 626\n", - "Step= 718, Dmax= 5.5e-03 nm, Epot= -4.58669e+04 Fmax= 2.96837e+01, atom= 696\n", - "Step= 719, Dmax= 6.6e-03 nm, Epot= -4.58676e+04 Fmax= 1.36893e+02, atom= 696\n", - "Step= 720, Dmax= 7.9e-03 nm, Epot= -4.58690e+04 Fmax= 5.98559e+01, atom= 696\n", - "Step= 722, Dmax= 4.8e-03 nm, Epot= -4.58696e+04 Fmax= 5.55559e+01, atom= 696\n", - "Step= 723, Dmax= 5.7e-03 nm, Epot= -4.58703e+04 Fmax= 8.28382e+01, atom= 696\n", - "Step= 724, Dmax= 6.9e-03 nm, Epot= -4.58709e+04 Fmax= 8.51594e+01, atom= 696\n", - "Step= 725, Dmax= 8.2e-03 nm, Epot= -4.58714e+04 Fmax= 1.14127e+02, atom= 696\n", - "Step= 726, Dmax= 9.9e-03 nm, Epot= -4.58719e+04 Fmax= 1.27865e+02, atom= 696\n", - "Step= 727, Dmax= 1.2e-02 nm, Epot= -4.58722e+04 Fmax= 1.58770e+02, atom= 696\n", - "Step= 728, Dmax= 1.4e-02 nm, Epot= -4.58725e+04 Fmax= 1.91316e+02, atom= 696\n", - "Step= 730, Dmax= 8.5e-03 nm, Epot= -4.58743e+04 Fmax= 2.53731e+01, atom= 191\n", - "Step= 731, Dmax= 1.0e-02 nm, Epot= -4.58754e+04 Fmax= 2.27614e+02, atom= 696\n", - "Step= 732, Dmax= 1.2e-02 nm, Epot= -4.58774e+04 Fmax= 9.43082e+01, atom= 696\n", - "Step= 734, Dmax= 7.4e-03 nm, Epot= -4.58781e+04 Fmax= 8.37465e+01, atom= 696\n", - "Step= 735, Dmax= 8.8e-03 nm, Epot= -4.58784e+04 Fmax= 1.30938e+02, atom= 696\n", - "Step= 736, Dmax= 1.1e-02 nm, Epot= -4.58791e+04 Fmax= 1.29128e+02, atom= 696\n", - "Step= 737, Dmax= 1.3e-02 nm, Epot= -4.58791e+04 Fmax= 1.79510e+02, atom= 696\n", - "Step= 738, Dmax= 1.5e-02 nm, Epot= -4.58796e+04 Fmax= 1.96587e+02, atom= 696\n", - "Step= 740, Dmax= 9.2e-03 nm, Epot= -4.58815e+04 Fmax= 3.34952e+01, atom= 696\n", - "Step= 741, Dmax= 1.1e-02 nm, Epot= -4.58815e+04 Fmax= 2.61026e+02, atom= 696\n", - "Step= 742, Dmax= 1.3e-02 nm, Epot= -4.58840e+04 Fmax= 8.84561e+01, atom= 696\n", - "Step= 744, Dmax= 7.9e-03 nm, Epot= -4.58846e+04 Fmax= 1.03517e+02, atom= 696\n", - "Step= 745, Dmax= 9.5e-03 nm, Epot= -4.58850e+04 Fmax= 1.27714e+02, atom= 696\n", - "Step= 746, Dmax= 1.1e-02 nm, Epot= -4.58855e+04 Fmax= 1.53982e+02, atom= 696\n", - "Step= 747, Dmax= 1.4e-02 nm, Epot= -4.58857e+04 Fmax= 1.79021e+02, atom= 696\n", - "Step= 749, Dmax= 8.2e-03 nm, Epot= -4.58875e+04 Fmax= 1.68681e+01, atom= 696\n", - "Step= 750, Dmax= 9.9e-03 nm, Epot= -4.58890e+04 Fmax= 2.55762e+02, atom= 696\n", - "Step= 751, Dmax= 1.2e-02 nm, Epot= -4.58921e+04 Fmax= 6.30489e+01, atom= 696\n", - "Step= 753, Dmax= 7.1e-03 nm, Epot= -4.58928e+04 Fmax= 9.88373e+01, atom= 696\n", - "Step= 754, Dmax= 8.5e-03 nm, Epot= -4.58934e+04 Fmax= 1.09249e+02, atom= 696\n", - "Step= 755, Dmax= 1.0e-02 nm, Epot= -4.58937e+04 Fmax= 1.39228e+02, atom= 696\n", - "Step= 756, Dmax= 1.2e-02 nm, Epot= -4.58941e+04 Fmax= 1.64990e+02, atom= 696\n", - "Step= 757, Dmax= 1.5e-02 nm, Epot= -4.58942e+04 Fmax= 1.93183e+02, atom= 696\n", - "Step= 759, Dmax= 8.8e-03 nm, Epot= -4.58963e+04 Fmax= 1.79444e+01, atom= 1511\n", - "Step= 760, Dmax= 1.1e-02 nm, Epot= -4.58975e+04 Fmax= 2.75260e+02, atom= 696\n", - "Step= 761, Dmax= 1.3e-02 nm, Epot= -4.59011e+04 Fmax= 7.16349e+01, atom= 696\n", - "Step= 763, Dmax= 7.6e-03 nm, Epot= -4.59017e+04 Fmax= 1.01123e+02, atom= 696\n", - "Step= 764, Dmax= 9.2e-03 nm, Epot= -4.59022e+04 Fmax= 1.24428e+02, atom= 696\n", - "Step= 765, Dmax= 1.1e-02 nm, Epot= -4.59026e+04 Fmax= 1.42586e+02, atom= 696\n", - "Step= 766, Dmax= 1.3e-02 nm, Epot= -4.59029e+04 Fmax= 1.86544e+02, atom= 696\n", - "Step= 767, Dmax= 1.6e-02 nm, Epot= -4.59032e+04 Fmax= 1.98758e+02, atom= 696\n", - "Step= 769, Dmax= 9.5e-03 nm, Epot= -4.59053e+04 Fmax= 2.60362e+01, atom= 696\n", - "Step= 771, Dmax= 5.7e-03 nm, Epot= -4.59065e+04 Fmax= 1.21331e+02, atom= 696\n", - "Step= 772, Dmax= 6.8e-03 nm, Epot= -4.59075e+04 Fmax= 5.12257e+01, atom= 696\n", - "Step= 773, Dmax= 8.2e-03 nm, Epot= -4.59081e+04 Fmax= 1.43502e+02, atom= 696\n", - "Step= 774, Dmax= 9.8e-03 nm, Epot= -4.59091e+04 Fmax= 9.64388e+01, atom= 696\n", - "Step= 776, Dmax= 5.9e-03 nm, Epot= -4.59100e+04 Fmax= 4.93222e+01, atom= 696\n", - "Step= 777, Dmax= 7.1e-03 nm, Epot= -4.59106e+04 Fmax= 1.27857e+02, atom= 696\n", - "Step= 778, Dmax= 8.5e-03 nm, Epot= -4.59115e+04 Fmax= 8.28113e+01, atom= 696\n", - "Step= 779, Dmax= 1.0e-02 nm, Epot= -4.59117e+04 Fmax= 1.74407e+02, atom= 696\n", - "Step= 780, Dmax= 1.2e-02 nm, Epot= -4.59127e+04 Fmax= 1.28255e+02, atom= 696\n", - "Step= 782, Dmax= 7.3e-03 nm, Epot= -4.59139e+04 Fmax= 4.71149e+01, atom= 696\n", - "Step= 783, Dmax= 8.8e-03 nm, Epot= -4.59143e+04 Fmax= 1.70745e+02, atom= 696\n", - "Step= 784, Dmax= 1.1e-02 nm, Epot= -4.59159e+04 Fmax= 9.03932e+01, atom= 696\n", - "Step= 786, Dmax= 6.3e-03 nm, Epot= -4.59167e+04 Fmax= 6.52017e+01, atom= 696\n", - "Step= 787, Dmax= 7.6e-03 nm, Epot= -4.59173e+04 Fmax= 1.24195e+02, atom= 696\n", - "Step= 788, Dmax= 9.1e-03 nm, Epot= -4.59182e+04 Fmax= 1.00740e+02, atom= 696\n", - "Step= 789, Dmax= 1.1e-02 nm, Epot= -4.59184e+04 Fmax= 1.73851e+02, atom= 696\n", - "Step= 790, Dmax= 1.3e-02 nm, Epot= -4.59193e+04 Fmax= 1.49320e+02, atom= 696\n", - "Step= 792, Dmax= 7.9e-03 nm, Epot= -4.59208e+04 Fmax= 3.80837e+01, atom= 696\n", - "Step= 793, Dmax= 9.5e-03 nm, Epot= -4.59213e+04 Fmax= 2.01673e+02, atom= 696\n", - "Step= 794, Dmax= 1.1e-02 nm, Epot= -4.59235e+04 Fmax= 8.16628e+01, atom= 696\n", - "Step= 796, Dmax= 6.8e-03 nm, Epot= -4.59242e+04 Fmax= 8.32237e+01, atom= 696\n", - "Step= 797, Dmax= 8.2e-03 nm, Epot= -4.59249e+04 Fmax= 1.18894e+02, atom= 696\n", - "Step= 798, Dmax= 9.8e-03 nm, Epot= -4.59257e+04 Fmax= 1.20546e+02, atom= 696\n", - "Step= 799, Dmax= 1.2e-02 nm, Epot= -4.59261e+04 Fmax= 1.73150e+02, atom= 696\n", - "Step= 800, Dmax= 1.4e-02 nm, Epot= -4.59267e+04 Fmax= 1.71757e+02, atom= 696\n", - "Step= 802, Dmax= 8.5e-03 nm, Epot= -4.59286e+04 Fmax= 2.88038e+01, atom= 696\n", - "Step= 803, Dmax= 1.0e-02 nm, Epot= -4.59295e+04 Fmax= 2.37911e+02, atom= 696\n", - "Step= 804, Dmax= 1.2e-02 nm, Epot= -4.59325e+04 Fmax= 7.37178e+01, atom= 696\n", - "Step= 806, Dmax= 7.3e-03 nm, Epot= -4.59333e+04 Fmax= 9.95469e+01, atom= 696\n", - "Step= 807, Dmax= 8.8e-03 nm, Epot= -4.59341e+04 Fmax= 1.16390e+02, atom= 696\n", - "Step= 808, Dmax= 1.1e-02 nm, Epot= -4.59347e+04 Fmax= 1.39321e+02, atom= 696\n", - "Step= 809, Dmax= 1.3e-02 nm, Epot= -4.59353e+04 Fmax= 1.74346e+02, atom= 696\n", - "Step= 810, Dmax= 1.5e-02 nm, Epot= -4.59357e+04 Fmax= 1.93123e+02, atom= 696\n", - "Step= 812, Dmax= 9.1e-03 nm, Epot= -4.59379e+04 Fmax= 2.10786e+01, atom= 696\n", - "Step= 813, Dmax= 1.1e-02 nm, Epot= -4.59394e+04 Fmax= 2.86557e+02, atom= 696\n", - "Step= 814, Dmax= 1.3e-02 nm, Epot= -4.59437e+04 Fmax= 6.38750e+01, atom= 696\n", - "Step= 816, Dmax= 7.9e-03 nm, Epot= -4.59446e+04 Fmax= 1.11839e+02, atom= 696\n", - "Step= 817, Dmax= 9.5e-03 nm, Epot= -4.59454e+04 Fmax= 1.15613e+02, atom= 696\n", - "Step= 818, Dmax= 1.1e-02 nm, Epot= -4.59458e+04 Fmax= 1.56136e+02, atom= 696\n", - "Step= 819, Dmax= 1.4e-02 nm, Epot= -4.59465e+04 Fmax= 1.78894e+02, atom= 696\n", - "Step= 820, Dmax= 1.6e-02 nm, Epot= -4.59465e+04 Fmax= 2.12800e+02, atom= 696\n", - "Step= 822, Dmax= 9.8e-03 nm, Epot= -4.59492e+04 Fmax= 2.06677e+01, atom= 1511\n", - "Step= 823, Dmax= 1.2e-02 nm, Epot= -4.59516e+04 Fmax= 2.51790e+02, atom= 696\n", - "Step= 824, Dmax= 1.4e-02 nm, Epot= -4.59549e+04 Fmax= 1.31246e+02, atom= 696\n", - "Step= 826, Dmax= 8.5e-03 nm, Epot= -4.59559e+04 Fmax= 6.92900e+01, atom= 696\n", - "Step= 827, Dmax= 1.0e-02 nm, Epot= -4.59560e+04 Fmax= 1.96379e+02, atom= 696\n", - "Step= 828, Dmax= 1.2e-02 nm, Epot= -4.59576e+04 Fmax= 1.05095e+02, atom= 696\n", - "Step= 830, Dmax= 7.3e-03 nm, Epot= -4.59586e+04 Fmax= 6.67046e+01, atom= 696\n", - "Step= 831, Dmax= 8.8e-03 nm, Epot= -4.59591e+04 Fmax= 1.44450e+02, atom= 696\n", - "Step= 832, Dmax= 1.1e-02 nm, Epot= -4.59603e+04 Fmax= 1.10789e+02, atom= 696\n", - "Step= 834, Dmax= 6.3e-03 nm, Epot= -4.59613e+04 Fmax= 4.47419e+01, atom= 696\n", - "Step= 835, Dmax= 7.6e-03 nm, Epot= -4.59622e+04 Fmax= 1.41817e+02, atom= 696\n", - "Step= 836, Dmax= 9.1e-03 nm, Epot= -4.59633e+04 Fmax= 7.99906e+01, atom= 696\n", - "Step= 837, Dmax= 1.1e-02 nm, Epot= -4.59634e+04 Fmax= 1.94667e+02, atom= 696\n", - "Step= 838, Dmax= 1.3e-02 nm, Epot= -4.59648e+04 Fmax= 1.25324e+02, atom= 696\n", - "Step= 840, Dmax= 7.9e-03 nm, Epot= -4.59660e+04 Fmax= 5.69470e+01, atom= 696\n", - "Step= 841, Dmax= 9.4e-03 nm, Epot= -4.59663e+04 Fmax= 1.70257e+02, atom= 696\n", - "Step= 842, Dmax= 1.1e-02 nm, Epot= -4.59679e+04 Fmax= 1.02786e+02, atom= 696\n", - "Step= 844, Dmax= 6.8e-03 nm, Epot= -4.59688e+04 Fmax= 6.11445e+01, atom= 696\n", - "Step= 845, Dmax= 8.2e-03 nm, Epot= -4.59694e+04 Fmax= 1.37869e+02, atom= 696\n", - "Step= 846, Dmax= 9.8e-03 nm, Epot= -4.59704e+04 Fmax= 9.83886e+01, atom= 696\n", - "Step= 848, Dmax= 5.9e-03 nm, Epot= -4.59714e+04 Fmax= 3.85417e+01, atom= 696\n", - "Step= 849, Dmax= 7.1e-03 nm, Epot= -4.59723e+04 Fmax= 1.29147e+02, atom= 696\n", - "Step= 850, Dmax= 8.5e-03 nm, Epot= -4.59735e+04 Fmax= 7.34971e+01, atom= 696\n", - "Step= 851, Dmax= 1.0e-02 nm, Epot= -4.59736e+04 Fmax= 1.64444e+02, atom= 696\n", - "Step= 852, Dmax= 1.2e-02 nm, Epot= -4.59749e+04 Fmax= 1.26935e+02, atom= 696\n", - "Step= 854, Dmax= 7.3e-03 nm, Epot= -4.59761e+04 Fmax= 5.01021e+01, atom= 696\n", - "Step= 855, Dmax= 8.8e-03 nm, Epot= -4.59766e+04 Fmax= 1.64919e+02, atom= 696\n", - "Step= 856, Dmax= 1.1e-02 nm, Epot= -4.59779e+04 Fmax= 8.98120e+01, atom= 696\n", - "Step= 858, Dmax= 6.3e-03 nm, Epot= -4.59788e+04 Fmax= 5.65161e+01, atom= 696\n", - "Step= 859, Dmax= 7.6e-03 nm, Epot= -4.59794e+04 Fmax= 1.22357e+02, atom= 696\n", - "Step= 860, Dmax= 9.1e-03 nm, Epot= -4.59804e+04 Fmax= 9.39430e+01, atom= 696\n", - "Step= 861, Dmax= 1.1e-02 nm, Epot= -4.59805e+04 Fmax= 1.61725e+02, atom= 696\n", - "Step= 862, Dmax= 1.3e-02 nm, Epot= -4.59814e+04 Fmax= 1.51142e+02, atom= 696\n", - "Step= 864, Dmax= 7.9e-03 nm, Epot= -4.59829e+04 Fmax= 3.98937e+01, atom= 696\n", - "Step= 865, Dmax= 9.4e-03 nm, Epot= -4.59835e+04 Fmax= 1.92098e+02, atom= 696\n", - "Step= 866, Dmax= 1.1e-02 nm, Epot= -4.59852e+04 Fmax= 8.41308e+01, atom= 696\n", - "Step= 868, Dmax= 6.8e-03 nm, Epot= -4.59860e+04 Fmax= 7.31203e+01, atom= 696\n", - "Step= 869, Dmax= 8.1e-03 nm, Epot= -4.59865e+04 Fmax= 1.17310e+02, atom= 696\n", - "Step= 870, Dmax= 9.8e-03 nm, Epot= -4.59873e+04 Fmax= 1.13644e+02, atom= 696\n", - "Step= 871, Dmax= 1.2e-02 nm, Epot= -4.59874e+04 Fmax= 1.59660e+02, atom= 696\n", - "Step= 872, Dmax= 1.4e-02 nm, Epot= -4.59880e+04 Fmax= 1.75921e+02, atom= 696\n", - "Step= 874, Dmax= 8.4e-03 nm, Epot= -4.59899e+04 Fmax= 2.95566e+01, atom= 191\n", - "Step= 875, Dmax= 1.0e-02 nm, Epot= -4.59908e+04 Fmax= 2.21059e+02, atom= 696\n", - "Step= 876, Dmax= 1.2e-02 nm, Epot= -4.59930e+04 Fmax= 8.19043e+01, atom= 696\n", - "Step= 878, Dmax= 7.3e-03 nm, Epot= -4.59937e+04 Fmax= 8.62007e+01, atom= 696\n", - "Step= 879, Dmax= 8.8e-03 nm, Epot= -4.59942e+04 Fmax= 1.16754e+02, atom= 696\n", - "Step= 880, Dmax= 1.1e-02 nm, Epot= -4.59948e+04 Fmax= 1.30602e+02, atom= 696\n", - "Step= 881, Dmax= 1.3e-02 nm, Epot= -4.59950e+04 Fmax= 1.60549e+02, atom= 696\n", - "Step= 882, Dmax= 1.5e-02 nm, Epot= -4.59953e+04 Fmax= 1.99084e+02, atom= 696\n", - "Step= 883, Dmax= 1.8e-02 nm, Epot= -4.59953e+04 Fmax= 2.19377e+02, atom= 696\n", - "Step= 885, Dmax= 1.1e-02 nm, Epot= -4.59983e+04 Fmax= 2.72405e+01, atom= 1511\n", - "Step= 887, Dmax= 6.5e-03 nm, Epot= -4.59995e+04 Fmax= 1.16456e+02, atom= 696\n", - "Step= 888, Dmax= 7.8e-03 nm, Epot= -4.60006e+04 Fmax= 7.52595e+01, atom= 696\n", - "Step= 889, Dmax= 9.4e-03 nm, Epot= -4.60009e+04 Fmax= 1.36825e+02, atom= 696\n", - "Step= 890, Dmax= 1.1e-02 nm, Epot= -4.60018e+04 Fmax= 1.23755e+02, atom= 696\n", - "Step= 892, Dmax= 6.8e-03 nm, Epot= -4.60029e+04 Fmax= 3.58911e+01, atom= 696\n", - "Step= 893, Dmax= 8.1e-03 nm, Epot= -4.60037e+04 Fmax= 1.59753e+02, atom= 696\n", - "Step= 894, Dmax= 9.8e-03 nm, Epot= -4.60051e+04 Fmax= 7.26474e+01, atom= 696\n", - "Step= 896, Dmax= 5.9e-03 nm, Epot= -4.60058e+04 Fmax= 6.05773e+01, atom= 696\n", - "Step= 897, Dmax= 7.0e-03 nm, Epot= -4.60064e+04 Fmax= 9.97408e+01, atom= 696\n", - "Step= 898, Dmax= 8.4e-03 nm, Epot= -4.60071e+04 Fmax= 9.56890e+01, atom= 696\n", - "Step= 899, Dmax= 1.0e-02 nm, Epot= -4.60074e+04 Fmax= 1.34885e+02, atom= 696\n", - "Step= 900, Dmax= 1.2e-02 nm, Epot= -4.60080e+04 Fmax= 1.47724e+02, atom= 696\n", - "Step= 902, Dmax= 7.3e-03 nm, Epot= -4.60095e+04 Fmax= 2.60782e+01, atom= 696\n", - "Step= 903, Dmax= 8.7e-03 nm, Epot= -4.60107e+04 Fmax= 1.81071e+02, atom= 696\n", - "Step= 904, Dmax= 1.0e-02 nm, Epot= -4.60123e+04 Fmax= 6.99609e+01, atom= 696\n", - "Step= 906, Dmax= 6.3e-03 nm, Epot= -4.60130e+04 Fmax= 7.39022e+01, atom= 696\n", - "Step= 907, Dmax= 7.6e-03 nm, Epot= -4.60136e+04 Fmax= 9.79917e+01, atom= 696\n", - "Step= 908, Dmax= 9.1e-03 nm, Epot= -4.60142e+04 Fmax= 1.10863e+02, atom= 696\n", - "Step= 909, Dmax= 1.1e-02 nm, Epot= -4.60145e+04 Fmax= 1.35643e+02, atom= 696\n", - "Step= 910, Dmax= 1.3e-02 nm, Epot= -4.60149e+04 Fmax= 1.66970e+02, atom= 696\n", - "Step= 911, Dmax= 1.6e-02 nm, Epot= -4.60150e+04 Fmax= 1.86074e+02, atom= 696\n", - "Step= 913, Dmax= 9.4e-03 nm, Epot= -4.60173e+04 Fmax= 2.15397e+01, atom= 1511\n", - "Step= 914, Dmax= 1.1e-02 nm, Epot= -4.60175e+04 Fmax= 2.43080e+02, atom= 696\n", - "Step= 915, Dmax= 1.4e-02 nm, Epot= -4.60212e+04 Fmax= 9.64143e+01, atom= 696\n", - "Step= 917, Dmax= 8.1e-03 nm, Epot= -4.60219e+04 Fmax= 8.13839e+01, atom= 696\n", - "Step= 918, Dmax= 9.7e-03 nm, Epot= -4.60221e+04 Fmax= 1.46521e+02, atom= 696\n", - "Step= 919, Dmax= 1.2e-02 nm, Epot= -4.60229e+04 Fmax= 1.17913e+02, atom= 696\n", - "Step= 921, Dmax= 7.0e-03 nm, Epot= -4.60241e+04 Fmax= 3.54228e+01, atom= 696\n", - "Step= 922, Dmax= 8.4e-03 nm, Epot= -4.60244e+04 Fmax= 1.56269e+02, atom= 696\n", - "Step= 923, Dmax= 1.0e-02 nm, Epot= -4.60260e+04 Fmax= 7.40305e+01, atom= 696\n", - "Step= 925, Dmax= 6.1e-03 nm, Epot= -4.60267e+04 Fmax= 6.27464e+01, atom= 696\n", - "Step= 926, Dmax= 7.3e-03 nm, Epot= -4.60271e+04 Fmax= 1.02365e+02, atom= 696\n", - "Step= 927, Dmax= 8.7e-03 nm, Epot= -4.60278e+04 Fmax= 9.37348e+01, atom= 696\n", - "Step= 928, Dmax= 1.0e-02 nm, Epot= -4.60279e+04 Fmax= 1.46106e+02, atom= 696\n", - "Step= 929, Dmax= 1.3e-02 nm, Epot= -4.60286e+04 Fmax= 1.35090e+02, atom= 696\n", - "Step= 931, Dmax= 7.5e-03 nm, Epot= -4.60300e+04 Fmax= 2.75206e+01, atom= 696\n", - "Step= 932, Dmax= 9.1e-03 nm, Epot= -4.60302e+04 Fmax= 1.83359e+02, atom= 696\n", - "Step= 933, Dmax= 1.1e-02 nm, Epot= -4.60325e+04 Fmax= 6.64250e+01, atom= 696\n", - "Step= 935, Dmax= 6.5e-03 nm, Epot= -4.60331e+04 Fmax= 7.74249e+01, atom= 696\n", - "Step= 936, Dmax= 7.8e-03 nm, Epot= -4.60336e+04 Fmax= 9.81062e+01, atom= 696\n", - "Step= 937, Dmax= 9.4e-03 nm, Epot= -4.60340e+04 Fmax= 1.09572e+02, atom= 696\n", - "Step= 938, Dmax= 1.1e-02 nm, Epot= -4.60343e+04 Fmax= 1.45081e+02, atom= 696\n", - "Step= 939, Dmax= 1.4e-02 nm, Epot= -4.60347e+04 Fmax= 1.52938e+02, atom= 696\n", - "Step= 941, Dmax= 8.1e-03 nm, Epot= -4.60364e+04 Fmax= 2.02457e+01, atom= 696\n", - "Step= 942, Dmax= 9.7e-03 nm, Epot= -4.60365e+04 Fmax= 2.16684e+02, atom= 696\n", - "Step= 943, Dmax= 1.2e-02 nm, Epot= -4.60399e+04 Fmax= 5.84330e+01, atom= 696\n", - "Step= 945, Dmax= 7.0e-03 nm, Epot= -4.60404e+04 Fmax= 9.02180e+01, atom= 696\n", - "Step= 946, Dmax= 8.4e-03 nm, Epot= -4.60410e+04 Fmax= 9.50576e+01, atom= 696\n", - "Step= 947, Dmax= 1.0e-02 nm, Epot= -4.60413e+04 Fmax= 1.24530e+02, atom= 696\n", - "Step= 948, Dmax= 1.2e-02 nm, Epot= -4.60417e+04 Fmax= 1.44572e+02, atom= 696\n", - "Step= 950, Dmax= 7.3e-03 nm, Epot= -4.60432e+04 Fmax= 2.13276e+01, atom= 696\n", - "Step= 951, Dmax= 8.7e-03 nm, Epot= -4.60445e+04 Fmax= 1.70152e+02, atom= 191\n", - "Step= 952, Dmax= 1.0e-02 nm, Epot= -4.60461e+04 Fmax= 6.71149e+01, atom= 696\n", - "Step= 954, Dmax= 6.3e-03 nm, Epot= -4.60467e+04 Fmax= 6.99240e+01, atom= 696\n", - "Step= 955, Dmax= 7.5e-03 nm, Epot= -4.60472e+04 Fmax= 9.29654e+01, atom= 696\n", - "Step= 956, Dmax= 9.0e-03 nm, Epot= -4.60477e+04 Fmax= 1.06140e+02, atom= 696\n", - "Step= 957, Dmax= 1.1e-02 nm, Epot= -4.60480e+04 Fmax= 1.27478e+02, atom= 696\n", - "Step= 958, Dmax= 1.3e-02 nm, Epot= -4.60482e+04 Fmax= 1.60675e+02, atom= 696\n", - "Step= 959, Dmax= 1.6e-02 nm, Epot= -4.60483e+04 Fmax= 1.74802e+02, atom= 696\n", - "Step= 961, Dmax= 9.4e-03 nm, Epot= -4.60506e+04 Fmax= 2.13263e+01, atom= 1511\n", - "Step= 963, Dmax= 5.6e-03 nm, Epot= -4.60515e+04 Fmax= 1.06058e+02, atom= 696\n", - "Step= 964, Dmax= 6.7e-03 nm, Epot= -4.60527e+04 Fmax= 4.72374e+01, atom= 696\n", - "Step= 965, Dmax= 8.1e-03 nm, Epot= -4.60529e+04 Fmax= 1.22496e+02, atom= 696\n", - "Step= 966, Dmax= 9.7e-03 nm, Epot= -4.60540e+04 Fmax= 8.66934e+01, atom= 696\n", - "Step= 968, Dmax= 5.8e-03 nm, Epot= -4.60548e+04 Fmax= 4.15966e+01, atom= 696\n", - "Step= 969, Dmax= 7.0e-03 nm, Epot= -4.60552e+04 Fmax= 1.09255e+02, atom= 696\n", - "Step= 970, Dmax= 8.4e-03 nm, Epot= -4.60561e+04 Fmax= 7.27999e+01, atom= 696\n", - "Step= 972, Dmax= 5.0e-03 nm, Epot= -4.60568e+04 Fmax= 3.34387e+01, atom= 696\n", - "Step= 973, Dmax= 6.0e-03 nm, Epot= -4.60574e+04 Fmax= 9.65631e+01, atom= 696\n", - "Step= 974, Dmax= 7.3e-03 nm, Epot= -4.60583e+04 Fmax= 5.99155e+01, atom= 696\n", - "Step= 975, Dmax= 8.7e-03 nm, Epot= -4.60583e+04 Fmax= 1.24573e+02, atom= 696\n", - "Step= 976, Dmax= 1.0e-02 nm, Epot= -4.60592e+04 Fmax= 1.00296e+02, atom= 696\n", - "Step= 978, Dmax= 6.3e-03 nm, Epot= -4.60602e+04 Fmax= 3.68558e+01, atom= 696\n", - "Step= 979, Dmax= 7.5e-03 nm, Epot= -4.60606e+04 Fmax= 1.24790e+02, atom= 696\n", - "Step= 980, Dmax= 9.0e-03 nm, Epot= -4.60617e+04 Fmax= 6.99728e+01, atom= 696\n", - "Step= 982, Dmax= 5.4e-03 nm, Epot= -4.60624e+04 Fmax= 4.32977e+01, atom= 696\n", - "Step= 983, Dmax= 6.5e-03 nm, Epot= -4.60627e+04 Fmax= 9.44745e+01, atom= 696\n", - "Step= 984, Dmax= 7.8e-03 nm, Epot= -4.60635e+04 Fmax= 7.23624e+01, atom= 191\n", - "Step= 986, Dmax= 4.7e-03 nm, Epot= -4.60642e+04 Fmax= 2.87493e+01, atom= 696\n", - "Step= 987, Dmax= 5.6e-03 nm, Epot= -4.60649e+04 Fmax= 9.08944e+01, atom= 191\n", - "Step= 988, Dmax= 6.7e-03 nm, Epot= -4.60657e+04 Fmax= 5.25537e+01, atom= 696\n", - "Step= 989, Dmax= 8.1e-03 nm, Epot= -4.60658e+04 Fmax= 1.24282e+02, atom= 191\n", - "Step= 990, Dmax= 9.7e-03 nm, Epot= -4.60667e+04 Fmax= 8.18549e+01, atom= 696\n", - "Step= 992, Dmax= 5.8e-03 nm, Epot= -4.60675e+04 Fmax= 3.90673e+01, atom= 191\n", - "Step= 993, Dmax= 7.0e-03 nm, Epot= -4.60678e+04 Fmax= 1.05917e+02, atom= 191\n", - "Step= 994, Dmax= 8.4e-03 nm, Epot= -4.60687e+04 Fmax= 7.41061e+01, atom= 191\n", - "Step= 996, Dmax= 5.0e-03 nm, Epot= -4.60694e+04 Fmax= 3.27753e+01, atom= 696\n", - "Step= 997, Dmax= 6.0e-03 nm, Epot= -4.60699e+04 Fmax= 9.71702e+01, atom= 191\n", - "Step= 998, Dmax= 7.2e-03 nm, Epot= -4.60707e+04 Fmax= 5.52218e+01, atom= 191\n", - "Step= 1000, Dmax= 4.3e-03 nm, Epot= -4.60713e+04 Fmax= 3.61445e+01, atom= 191\n", - "\n", + "Step= 43, Dmax= 1.1e-01 nm, Epot= -3.73994e+04 Fmax= 2.71563e+03, atom= 1090\n", + "Step= 44, Dmax= 1.3e-01 nm, Epot= -3.78345e+04 Fmax= 2.32957e+03, atom= 1200\n", + "Step= 45, Dmax= 1.6e-01 nm, Epot= -3.80154e+04 Fmax= 6.23576e+03, atom= 1363\n", + "Step= 47, Dmax= 9.6e-02 nm, Epot= -3.85620e+04 Fmax= 2.23182e+03, atom= 867\n", + "Step= 48, Dmax= 1.1e-01 nm, Epot= -3.89186e+04 Fmax= 1.51575e+03, atom= 666\n", + "Step= 50, Dmax= 6.9e-02 nm, Epot= -3.92438e+04 Fmax= 1.20553e+03, atom= 1190\n", + "Step= 52, Dmax= 4.1e-02 nm, Epot= -3.94255e+04 Fmax= 1.81611e+03, atom= 1190\n", + "Step= 53, Dmax= 5.0e-02 nm, Epot= -3.95620e+04 Fmax= 1.81494e+03, atom= 1190\n", + "Step= 54, Dmax= 6.0e-02 nm, Epot= -3.96129e+04 Fmax= 3.54853e+03, atom= 1190\n", + "Step= 55, Dmax= 7.1e-02 nm, Epot= -3.97853e+04 Fmax= 1.91470e+03, atom= 652\n", + "Step= 57, Dmax= 4.3e-02 nm, Epot= -3.99181e+04 Fmax= 1.12190e+03, atom= 1469\n", + "Step= 58, Dmax= 5.1e-02 nm, Epot= -4.00826e+04 Fmax= 1.67277e+03, atom= 652\n", + "Step= 59, Dmax= 6.2e-02 nm, Epot= -4.01534e+04 Fmax= 2.68809e+03, atom= 652\n", + "Step= 60, Dmax= 7.4e-02 nm, Epot= -4.02825e+04 Fmax= 2.17815e+03, atom= 1190\n", + "Step= 61, Dmax= 8.9e-02 nm, Epot= -4.03034e+04 Fmax= 2.91113e+03, atom= 1190\n", + "Step= 63, Dmax= 5.3e-02 nm, Epot= -4.05242e+04 Fmax= 7.06199e+02, atom= 5920\n", + "Step= 64, Dmax= 6.4e-02 nm, Epot= -4.07516e+04 Fmax= 1.27266e+03, atom= 620\n", + "Step= 66, Dmax= 3.8e-02 nm, Epot= -4.08794e+04 Fmax= 1.06149e+03, atom= 620\n", + "Step= 67, Dmax= 4.6e-02 nm, Epot= -4.09733e+04 Fmax= 1.25278e+03, atom= 1190\n", + "Step= 68, Dmax= 5.5e-02 nm, Epot= -4.10696e+04 Fmax= 1.23272e+03, atom= 652\n", + "Step= 69, Dmax= 6.6e-02 nm, Epot= -4.10937e+04 Fmax= 2.04367e+03, atom= 652\n", + "Step= 70, Dmax= 8.0e-02 nm, Epot= -4.11796e+04 Fmax= 2.15705e+03, atom= 652\n", + "Step= 72, Dmax= 4.8e-02 nm, Epot= -4.13411e+04 Fmax= 5.25685e+02, atom= 1469\n", + "Step= 73, Dmax= 5.7e-02 nm, Epot= -4.14434e+04 Fmax= 4.45001e+03, atom= 113\n", + "Step= 74, Dmax= 6.9e-02 nm, Epot= -4.15758e+04 Fmax= 1.05509e+03, atom= 170\n", + "Step= 75, Dmax= 8.3e-02 nm, Epot= -4.16118e+04 Fmax= 4.05136e+03, atom= 170\n", + "Step= 76, Dmax= 9.9e-02 nm, Epot= -4.17121e+04 Fmax= 1.42697e+03, atom= 113\n", + "Step= 78, Dmax= 5.9e-02 nm, Epot= -4.18215e+04 Fmax= 6.13638e+02, atom= 1281\n", + "Step= 79, Dmax= 7.1e-02 nm, Epot= -4.19450e+04 Fmax= 1.31910e+03, atom= 1281\n", + "Step= 81, Dmax= 4.3e-02 nm, Epot= -4.20505e+04 Fmax= 6.91802e+02, atom= 170\n", + "Step= 82, Dmax= 5.1e-02 nm, Epot= -4.21356e+04 Fmax= 8.32550e+02, atom= 170\n", + "Step= 83, Dmax= 6.2e-02 nm, Epot= -4.22091e+04 Fmax= 1.12090e+03, atom= 170\n", + "Step= 84, Dmax= 7.4e-02 nm, Epot= -4.22628e+04 Fmax= 1.29047e+03, atom= 170\n", + "Step= 85, Dmax= 8.9e-02 nm, Epot= -4.22998e+04 Fmax= 1.20931e+03, atom= 1281\n", + "Step= 87, Dmax= 5.3e-02 nm, Epot= -4.24262e+04 Fmax= 6.06238e+02, atom= 240\n", + "Step= 88, Dmax= 6.4e-02 nm, Epot= -4.24605e+04 Fmax= 1.74500e+03, atom= 850\n", + "Step= 89, Dmax= 7.7e-02 nm, Epot= -4.25572e+04 Fmax= 1.22862e+03, atom= 850\n", + "Step= 91, Dmax= 4.6e-02 nm, Epot= -4.26389e+04 Fmax= 4.53331e+02, atom= 70\n", + "Step= 92, Dmax= 5.5e-02 nm, Epot= -4.27303e+04 Fmax= 7.46617e+02, atom= 70\n", + "Step= 94, Dmax= 3.3e-02 nm, Epot= -4.27945e+04 Fmax= 3.51139e+02, atom= 1589\n", + "Step= 95, Dmax= 4.0e-02 nm, Epot= -4.28458e+04 Fmax= 1.50975e+03, atom= 1589\n", + "Step= 96, Dmax= 4.8e-02 nm, Epot= -4.29169e+04 Fmax= 4.34395e+02, atom= 434\n", + "Step= 97, Dmax= 5.7e-02 nm, Epot= -4.29790e+04 Fmax= 1.84347e+03, atom= 434\n", + "Step= 98, Dmax= 6.9e-02 nm, Epot= -4.30295e+04 Fmax= 6.99437e+02, atom= 1589\n", + "Step= 100, Dmax= 4.1e-02 nm, Epot= -4.30858e+04 Fmax= 3.84717e+02, atom= 3179\n", + "Step= 101, Dmax= 4.9e-02 nm, Epot= -4.31399e+04 Fmax= 1.11457e+03, atom= 1589\n", + "Step= 102, Dmax= 5.9e-02 nm, Epot= -4.31821e+04 Fmax= 1.23817e+03, atom= 1589\n", + "Step= 103, Dmax= 7.1e-02 nm, Epot= -4.32218e+04 Fmax= 9.44305e+02, atom= 434\n", + "Step= 104, Dmax= 8.5e-02 nm, Epot= -4.32496e+04 Fmax= 1.23802e+03, atom= 317\n", + "Step= 106, Dmax= 5.1e-02 nm, Epot= -4.33232e+04 Fmax= 2.80499e+02, atom= 421\n", + "Step= 107, Dmax= 6.2e-02 nm, Epot= -4.33684e+04 Fmax= 1.22256e+03, atom= 317\n", + "Step= 109, Dmax= 3.7e-02 nm, Epot= -4.34593e+04 Fmax= 3.28381e+02, atom= 434\n", + "Step= 110, Dmax= 4.4e-02 nm, Epot= -4.35167e+04 Fmax= 5.77616e+02, atom= 434\n", + "Step= 111, Dmax= 5.3e-02 nm, Epot= -4.35590e+04 Fmax= 4.92084e+02, atom= 434\n", + "Step= 112, Dmax= 6.4e-02 nm, Epot= -4.35752e+04 Fmax= 1.25946e+03, atom= 434\n", + "Step= 113, Dmax= 7.7e-02 nm, Epot= -4.36228e+04 Fmax= 6.72230e+02, atom= 434\n", + "Step= 115, Dmax= 4.6e-02 nm, Epot= -4.36728e+04 Fmax= 4.09361e+02, atom= 317\n", + "Step= 116, Dmax= 5.5e-02 nm, Epot= -4.37177e+04 Fmax= 4.93751e+02, atom= 317\n", + "Step= 118, Dmax= 3.3e-02 nm, Epot= -4.37555e+04 Fmax= 1.90875e+02, atom= 317\n", + "Step= 119, Dmax= 4.0e-02 nm, Epot= -4.37799e+04 Fmax= 8.72544e+02, atom= 317\n", + "Step= 120, Dmax= 4.8e-02 nm, Epot= -4.38416e+04 Fmax= 3.21396e+02, atom= 317\n", + "Step= 122, Dmax= 2.9e-02 nm, Epot= -4.38683e+04 Fmax= 3.75706e+02, atom= 983\n", + "Step= 123, Dmax= 3.4e-02 nm, Epot= -4.38805e+04 Fmax= 6.54084e+02, atom= 983\n", + "Step= 124, Dmax= 4.1e-02 nm, Epot= -4.39104e+04 Fmax= 6.00286e+02, atom= 983\n", + "Step= 125, Dmax= 4.9e-02 nm, Epot= -4.39152e+04 Fmax= 8.68779e+02, atom= 983\n", + "Step= 126, Dmax= 5.9e-02 nm, Epot= -4.39302e+04 Fmax= 1.08168e+03, atom= 983\n", + "Step= 127, Dmax= 7.1e-02 nm, Epot= -4.39395e+04 Fmax= 9.88661e+02, atom= 983\n", + "Step= 129, Dmax= 4.3e-02 nm, Epot= -4.39979e+04 Fmax= 3.41137e+02, atom= 939\n", + "Step= 130, Dmax= 5.1e-02 nm, Epot= -4.40179e+04 Fmax= 6.91514e+02, atom= 939\n", + "Step= 132, Dmax= 3.1e-02 nm, Epot= -4.40575e+04 Fmax= 3.17552e+02, atom= 983\n", + "Step= 133, Dmax= 3.7e-02 nm, Epot= -4.40739e+04 Fmax= 6.66329e+02, atom= 983\n", + "Step= 134, Dmax= 4.4e-02 nm, Epot= -4.40973e+04 Fmax= 4.71807e+02, atom= 983\n", + "Step= 136, Dmax= 2.7e-02 nm, Epot= -4.41213e+04 Fmax= 2.13679e+02, atom= 983\n", + "Step= 137, Dmax= 3.2e-02 nm, Epot= -4.41340e+04 Fmax= 8.04992e+02, atom= 983\n", + "Step= 138, Dmax= 3.8e-02 nm, Epot= -4.41653e+04 Fmax= 4.08978e+02, atom= 983\n", + "Step= 139, Dmax= 4.6e-02 nm, Epot= -4.41654e+04 Fmax= 9.12027e+02, atom= 983\n", + "Step= 140, Dmax= 5.5e-02 nm, Epot= -4.41841e+04 Fmax= 6.40748e+02, atom= 983\n", + "Step= 142, Dmax= 3.3e-02 nm, Epot= -4.42228e+04 Fmax= 1.94678e+02, atom= 1550\n", + "Step= 143, Dmax= 4.0e-02 nm, Epot= -4.42232e+04 Fmax= 9.91222e+02, atom= 983\n", + "Step= 144, Dmax= 4.8e-02 nm, Epot= -4.42676e+04 Fmax= 5.88017e+02, atom= 983\n", + "Step= 146, Dmax= 2.9e-02 nm, Epot= -4.42914e+04 Fmax= 2.00081e+02, atom= 292\n", + "Step= 147, Dmax= 3.4e-02 nm, Epot= -4.43066e+04 Fmax= 6.57932e+02, atom= 983\n", + "Step= 148, Dmax= 4.1e-02 nm, Epot= -4.43211e+04 Fmax= 6.61051e+02, atom= 983\n", + "Step= 149, Dmax= 4.9e-02 nm, Epot= -4.43348e+04 Fmax= 5.51796e+02, atom= 1550\n", + "Step= 151, Dmax= 3.0e-02 nm, Epot= -4.43616e+04 Fmax= 2.86698e+02, atom= 681\n", + "Step= 152, Dmax= 3.5e-02 nm, Epot= -4.43737e+04 Fmax= 6.52987e+02, atom= 681\n", + "Step= 153, Dmax= 4.3e-02 nm, Epot= -4.43882e+04 Fmax= 4.78678e+02, atom= 681\n", + "Step= 155, Dmax= 2.6e-02 nm, Epot= -4.44101e+04 Fmax= 1.28188e+02, atom= 983\n", + "Step= 156, Dmax= 3.1e-02 nm, Epot= -4.44202e+04 Fmax= 7.33390e+02, atom= 983\n", + "Step= 157, Dmax= 3.7e-02 nm, Epot= -4.44518e+04 Fmax= 3.99576e+02, atom= 681\n", + "Step= 159, Dmax= 2.2e-02 nm, Epot= -4.44669e+04 Fmax= 2.09813e+02, atom= 681\n", + "Step= 160, Dmax= 2.6e-02 nm, Epot= -4.44788e+04 Fmax= 5.11277e+02, atom= 681\n", + "Step= 161, Dmax= 3.2e-02 nm, Epot= -4.44914e+04 Fmax= 3.36731e+02, atom= 681\n", + "Step= 162, Dmax= 3.8e-02 nm, Epot= -4.44938e+04 Fmax= 7.53557e+02, atom= 681\n", + "Step= 163, Dmax= 4.6e-02 nm, Epot= -4.45092e+04 Fmax= 4.64951e+02, atom= 681\n", + "Step= 165, Dmax= 2.7e-02 nm, Epot= -4.45278e+04 Fmax= 1.18372e+02, atom= 983\n", + "Step= 167, Dmax= 1.6e-02 nm, Epot= -4.45403e+04 Fmax= 3.23636e+02, atom= 681\n", + "Step= 168, Dmax= 2.0e-02 nm, Epot= -4.45534e+04 Fmax= 1.92375e+02, atom= 681\n", + "Step= 169, Dmax= 2.4e-02 nm, Epot= -4.45599e+04 Fmax= 4.12217e+02, atom= 681\n", + "Step= 170, Dmax= 2.8e-02 nm, Epot= -4.45729e+04 Fmax= 3.01949e+02, atom= 681\n", + "Step= 172, Dmax= 1.7e-02 nm, Epot= -4.45842e+04 Fmax= 1.46158e+02, atom= 681\n", + "Step= 173, Dmax= 2.1e-02 nm, Epot= -4.45943e+04 Fmax= 3.90585e+02, atom= 681\n", + "Step= 174, Dmax= 2.5e-02 nm, Epot= -4.46044e+04 Fmax= 2.59083e+02, atom= 681\n", + "Step= 175, Dmax= 3.0e-02 nm, Epot= -4.46081e+04 Fmax= 5.38443e+02, atom= 681\n", + "Step= 176, Dmax= 3.5e-02 nm, Epot= -4.46187e+04 Fmax= 3.74000e+02, atom= 681\n", + "Step= 178, Dmax= 2.1e-02 nm, Epot= -4.46318e+04 Fmax= 9.02203e+01, atom= 983\n", + "Step= 179, Dmax= 2.6e-02 nm, Epot= -4.46325e+04 Fmax= 6.66137e+02, atom= 681\n", + "Step= 180, Dmax= 3.1e-02 nm, Epot= -4.46619e+04 Fmax= 1.99727e+02, atom= 681\n", + "Step= 182, Dmax= 1.8e-02 nm, Epot= -4.46696e+04 Fmax= 2.44846e+02, atom= 6810\n", + "Step= 183, Dmax= 2.2e-02 nm, Epot= -4.46765e+04 Fmax= 2.94585e+02, atom= 681\n", + "Step= 184, Dmax= 2.6e-02 nm, Epot= -4.46816e+04 Fmax= 3.47376e+02, atom= 681\n", + "Step= 185, Dmax= 3.2e-02 nm, Epot= -4.46868e+04 Fmax= 4.39946e+02, atom= 681\n", + "Step= 186, Dmax= 3.8e-02 nm, Epot= -4.46898e+04 Fmax= 4.71115e+02, atom= 681\n", + "Step= 187, Dmax= 4.6e-02 nm, Epot= -4.46898e+04 Fmax= 6.77977e+02, atom= 681\n", + "Step= 188, Dmax= 5.5e-02 nm, Epot= -4.46925e+04 Fmax= 6.10074e+02, atom= 681\n", + "Step= 190, Dmax= 3.3e-02 nm, Epot= -4.47210e+04 Fmax= 1.01508e+02, atom= 983\n", + "Step= 192, Dmax= 2.0e-02 nm, Epot= -4.47298e+04 Fmax= 2.69819e+02, atom= 681\n", + "Step= 193, Dmax= 2.4e-02 nm, Epot= -4.47359e+04 Fmax= 3.46552e+02, atom= 681\n", + "Step= 194, Dmax= 2.8e-02 nm, Epot= -4.47430e+04 Fmax= 3.27692e+02, atom= 681\n", + "Step= 196, Dmax= 1.7e-02 nm, Epot= -4.47558e+04 Fmax= 5.07418e+01, atom= 642\n", + "Step= 197, Dmax= 2.0e-02 nm, Epot= -4.47571e+04 Fmax= 6.92420e+02, atom= 642\n", + "Step= 198, Dmax= 2.5e-02 nm, Epot= -4.47880e+04 Fmax= 1.27053e+02, atom= 1455\n", + "Step= 200, Dmax= 1.5e-02 nm, Epot= -4.47949e+04 Fmax= 2.45018e+02, atom= 642\n", + "Step= 201, Dmax= 1.8e-02 nm, Epot= -4.48003e+04 Fmax= 1.99268e+02, atom= 642\n", + "Step= 202, Dmax= 2.1e-02 nm, Epot= -4.48046e+04 Fmax= 3.81867e+02, atom= 642\n", + "Step= 203, Dmax= 2.5e-02 nm, Epot= -4.48107e+04 Fmax= 2.66375e+02, atom= 642\n", + "Step= 204, Dmax= 3.1e-02 nm, Epot= -4.48110e+04 Fmax= 6.07559e+02, atom= 642\n", + "Step= 205, Dmax= 3.7e-02 nm, Epot= -4.48195e+04 Fmax= 3.41567e+02, atom= 642\n", + "Step= 207, Dmax= 2.2e-02 nm, Epot= -4.48299e+04 Fmax= 1.05062e+02, atom= 642\n", + "Step= 209, Dmax= 1.3e-02 nm, Epot= -4.48363e+04 Fmax= 2.31245e+02, atom= 642\n", + "Step= 210, Dmax= 1.6e-02 nm, Epot= -4.48430e+04 Fmax= 1.63280e+02, atom= 642\n", + "Step= 211, Dmax= 1.9e-02 nm, Epot= -4.48474e+04 Fmax= 2.83732e+02, atom= 642\n", + "Step= 212, Dmax= 2.3e-02 nm, Epot= -4.48535e+04 Fmax= 2.78904e+02, atom= 642\n", + "Step= 213, Dmax= 2.7e-02 nm, Epot= -4.48555e+04 Fmax= 3.67479e+02, atom= 642\n", + "Step= 214, Dmax= 3.3e-02 nm, Epot= -4.48593e+04 Fmax= 4.58425e+02, atom= 642\n", + "Step= 215, Dmax= 3.9e-02 nm, Epot= -4.48603e+04 Fmax= 4.68145e+02, atom= 642\n", + "Step= 217, Dmax= 2.4e-02 nm, Epot= -4.48776e+04 Fmax= 8.09518e+01, atom= 566\n", + "Step= 219, Dmax= 1.4e-02 nm, Epot= -4.48858e+04 Fmax= 2.02442e+02, atom= 809\n", + "Step= 220, Dmax= 1.7e-02 nm, Epot= -4.48911e+04 Fmax= 2.16388e+02, atom= 809\n", + "Step= 221, Dmax= 2.0e-02 nm, Epot= -4.48947e+04 Fmax= 2.72316e+02, atom= 809\n", + "Step= 222, Dmax= 2.5e-02 nm, Epot= -4.48976e+04 Fmax= 3.23222e+02, atom= 809\n", + "Step= 223, Dmax= 2.9e-02 nm, Epot= -4.48989e+04 Fmax= 3.85369e+02, atom= 809\n", + "Step= 225, Dmax= 1.8e-02 nm, Epot= -4.49146e+04 Fmax= 7.07322e+01, atom= 1517\n", + "Step= 226, Dmax= 2.1e-02 nm, Epot= -4.49244e+04 Fmax= 4.20600e+02, atom= 1517\n", + "Step= 227, Dmax= 2.5e-02 nm, Epot= -4.49333e+04 Fmax= 2.49944e+02, atom= 809\n", + "Step= 229, Dmax= 1.5e-02 nm, Epot= -4.49396e+04 Fmax= 9.11969e+01, atom= 809\n", + "Step= 230, Dmax= 1.8e-02 nm, Epot= -4.49417e+04 Fmax= 4.04562e+02, atom= 809\n", + "Step= 231, Dmax= 2.2e-02 nm, Epot= -4.49536e+04 Fmax= 1.37484e+02, atom= 809\n", + "Step= 233, Dmax= 1.3e-02 nm, Epot= -4.49582e+04 Fmax= 1.63833e+02, atom= 809\n", + "Step= 234, Dmax= 1.6e-02 nm, Epot= -4.49617e+04 Fmax= 2.04513e+02, atom= 809\n", + "Step= 235, Dmax= 1.9e-02 nm, Epot= -4.49640e+04 Fmax= 2.56307e+02, atom= 401\n", + "Step= 236, Dmax= 2.3e-02 nm, Epot= -4.49657e+04 Fmax= 3.34286e+02, atom= 401\n", + "Step= 237, Dmax= 2.7e-02 nm, Epot= -4.49688e+04 Fmax= 3.87506e+02, atom= 401\n", + "Step= 238, Dmax= 3.3e-02 nm, Epot= -4.49703e+04 Fmax= 4.62960e+02, atom= 401\n", + "Step= 240, Dmax= 2.0e-02 nm, Epot= -4.49872e+04 Fmax= 6.32842e+01, atom= 732\n", + "Step= 241, Dmax= 2.4e-02 nm, Epot= -4.49890e+04 Fmax= 6.36481e+02, atom= 401\n", + "Step= 242, Dmax= 2.8e-02 nm, Epot= -4.50072e+04 Fmax= 2.93148e+02, atom= 401\n", + "Step= 244, Dmax= 1.7e-02 nm, Epot= -4.50125e+04 Fmax= 1.27292e+02, atom= 401\n", + "Step= 245, Dmax= 2.0e-02 nm, Epot= -4.50138e+04 Fmax= 4.35828e+02, atom= 401\n", + "Step= 246, Dmax= 2.4e-02 nm, Epot= -4.50225e+04 Fmax= 2.00383e+02, atom= 401\n", + "Step= 248, Dmax= 1.5e-02 nm, Epot= -4.50270e+04 Fmax= 1.44593e+02, atom= 401\n", + "Step= 249, Dmax= 1.8e-02 nm, Epot= -4.50292e+04 Fmax= 3.14123e+02, atom= 401\n", + "Step= 250, Dmax= 2.1e-02 nm, Epot= -4.50349e+04 Fmax= 2.31536e+02, atom= 401\n", + "Step= 252, Dmax= 1.3e-02 nm, Epot= -4.50402e+04 Fmax= 8.56108e+01, atom= 401\n", + "Step= 253, Dmax= 1.5e-02 nm, Epot= -4.50449e+04 Fmax= 3.04497e+02, atom= 401\n", + "Step= 254, Dmax= 1.8e-02 nm, Epot= -4.50510e+04 Fmax= 1.61504e+02, atom= 401\n", + "Step= 256, Dmax= 1.1e-02 nm, Epot= -4.50551e+04 Fmax= 1.01147e+02, atom= 401\n", + "Step= 257, Dmax= 1.3e-02 nm, Epot= -4.50588e+04 Fmax= 2.37717e+02, atom= 401\n", + "Step= 258, Dmax= 1.6e-02 nm, Epot= -4.50637e+04 Fmax= 1.64128e+02, atom= 401\n", + "Step= 259, Dmax= 1.9e-02 nm, Epot= -4.50650e+04 Fmax= 3.18171e+02, atom= 401\n", + "Step= 260, Dmax= 2.3e-02 nm, Epot= -4.50699e+04 Fmax= 2.68223e+02, atom= 401\n", + "Step= 262, Dmax= 1.4e-02 nm, Epot= -4.50763e+04 Fmax= 7.52588e+01, atom= 401\n", + "Step= 263, Dmax= 1.6e-02 nm, Epot= -4.50810e+04 Fmax= 3.45060e+02, atom= 401\n", + "Step= 264, Dmax= 2.0e-02 nm, Epot= -4.50880e+04 Fmax= 1.59837e+02, atom= 401\n", + "Step= 266, Dmax= 1.2e-02 nm, Epot= -4.50918e+04 Fmax= 1.20073e+02, atom= 401\n", + "Step= 267, Dmax= 1.4e-02 nm, Epot= -4.50946e+04 Fmax= 2.39634e+02, atom= 401\n", + "Step= 268, Dmax= 1.7e-02 nm, Epot= -4.50990e+04 Fmax= 1.90055e+02, atom= 401\n", + "Step= 269, Dmax= 2.0e-02 nm, Epot= -4.50997e+04 Fmax= 3.24806e+02, atom= 401\n", + "Step= 270, Dmax= 2.4e-02 nm, Epot= -4.51036e+04 Fmax= 3.05721e+02, atom= 401\n", + "Step= 272, Dmax= 1.5e-02 nm, Epot= -4.51111e+04 Fmax= 6.60527e+01, atom= 401\n", + "Step= 273, Dmax= 1.8e-02 nm, Epot= -4.51161e+04 Fmax= 3.82814e+02, atom= 401\n", + "Step= 274, Dmax= 2.1e-02 nm, Epot= -4.51237e+04 Fmax= 1.63521e+02, atom= 401\n", + "Step= 276, Dmax= 1.3e-02 nm, Epot= -4.51273e+04 Fmax= 1.36521e+02, atom= 401\n", + "Step= 277, Dmax= 1.5e-02 nm, Epot= -4.51294e+04 Fmax= 2.45335e+02, atom= 401\n", + "Step= 278, Dmax= 1.8e-02 nm, Epot= -4.51333e+04 Fmax= 2.14659e+02, atom= 401\n", + "Step= 279, Dmax= 2.2e-02 nm, Epot= -4.51336e+04 Fmax= 3.34622e+02, atom= 401\n", + "Step= 280, Dmax= 2.6e-02 nm, Epot= -4.51364e+04 Fmax= 3.46212e+02, atom= 401\n", + "Step= 282, Dmax= 1.6e-02 nm, Epot= -4.51453e+04 Fmax= 5.70057e+01, atom= 401\n", + "Step= 283, Dmax= 1.9e-02 nm, Epot= -4.51516e+04 Fmax= 4.16424e+02, atom= 401\n", + "Step= 284, Dmax= 2.3e-02 nm, Epot= -4.51593e+04 Fmax= 1.73258e+02, atom= 401\n", + "Step= 286, Dmax= 1.4e-02 nm, Epot= -4.51626e+04 Fmax= 1.52974e+02, atom= 401\n", + "Step= 287, Dmax= 1.6e-02 nm, Epot= -4.51643e+04 Fmax= 2.52309e+02, atom= 401\n", + "Step= 288, Dmax= 2.0e-02 nm, Epot= -4.51675e+04 Fmax= 2.42247e+02, atom= 401\n", + "Step= 290, Dmax= 1.2e-02 nm, Epot= -4.51730e+04 Fmax= 5.38744e+01, atom= 401\n", + "Step= 291, Dmax= 1.4e-02 nm, Epot= -4.51789e+04 Fmax= 2.88017e+02, atom= 401\n", + "Step= 292, Dmax= 1.7e-02 nm, Epot= -4.51843e+04 Fmax= 1.35095e+02, atom= 401\n", + "Step= 294, Dmax= 1.0e-02 nm, Epot= -4.51874e+04 Fmax= 1.07492e+02, atom= 401\n", + "Step= 295, Dmax= 1.2e-02 nm, Epot= -4.51899e+04 Fmax= 1.94901e+02, atom= 401\n", + "Step= 296, Dmax= 1.5e-02 nm, Epot= -4.51932e+04 Fmax= 1.70760e+02, atom= 401\n", + "Step= 297, Dmax= 1.8e-02 nm, Epot= -4.51944e+04 Fmax= 2.63306e+02, atom= 401\n", + "Step= 298, Dmax= 2.1e-02 nm, Epot= -4.51971e+04 Fmax= 2.73339e+02, atom= 401\n", + "Step= 299, Dmax= 2.5e-02 nm, Epot= -4.51971e+04 Fmax= 3.51506e+02, atom= 401\n", + "Step= 301, Dmax= 1.5e-02 nm, Epot= -4.52067e+04 Fmax= 5.00179e+01, atom= 732\n", + "Step= 302, Dmax= 1.8e-02 nm, Epot= -4.52134e+04 Fmax= 3.31663e+02, atom= 732\n", + "Step= 303, Dmax= 2.2e-02 nm, Epot= -4.52186e+04 Fmax= 2.61202e+02, atom= 1356\n", + "Step= 305, Dmax= 1.3e-02 nm, Epot= -4.52239e+04 Fmax= 7.50971e+01, atom= 401\n", + "Step= 306, Dmax= 1.6e-02 nm, Epot= -4.52271e+04 Fmax= 3.02770e+02, atom= 401\n", + "Step= 307, Dmax= 1.9e-02 nm, Epot= -4.52323e+04 Fmax= 1.51597e+02, atom= 401\n", + "Step= 309, Dmax= 1.1e-02 nm, Epot= -4.52355e+04 Fmax= 1.13761e+02, atom= 401\n", + "Step= 310, Dmax= 1.4e-02 nm, Epot= -4.52372e+04 Fmax= 2.18595e+02, atom= 401\n", + "Step= 311, Dmax= 1.6e-02 nm, Epot= -4.52407e+04 Fmax= 1.88675e+02, atom= 401\n", + "Step= 312, Dmax= 2.0e-02 nm, Epot= -4.52410e+04 Fmax= 2.86985e+02, atom= 401\n", + "Step= 313, Dmax= 2.3e-02 nm, Epot= -4.52431e+04 Fmax= 3.11899e+02, atom= 401\n", + "Step= 315, Dmax= 1.4e-02 nm, Epot= -4.52510e+04 Fmax= 4.49427e+01, atom= 401\n", + "Step= 316, Dmax= 1.7e-02 nm, Epot= -4.52589e+04 Fmax= 3.31565e+02, atom= 401\n", + "Step= 317, Dmax= 2.0e-02 nm, Epot= -4.52642e+04 Fmax= 1.64041e+02, atom= 1356\n", + "Step= 319, Dmax= 1.2e-02 nm, Epot= -4.52673e+04 Fmax= 1.24027e+02, atom= 401\n", + "Step= 320, Dmax= 1.5e-02 nm, Epot= -4.52684e+04 Fmax= 2.30370e+02, atom= 1356\n", + "Step= 321, Dmax= 1.8e-02 nm, Epot= -4.52718e+04 Fmax= 2.02402e+02, atom= 401\n", + "Step= 323, Dmax= 1.1e-02 nm, Epot= -4.52763e+04 Fmax= 5.69089e+01, atom= 4016\n", + "Step= 324, Dmax= 1.3e-02 nm, Epot= -4.52803e+04 Fmax= 2.35743e+02, atom= 401\n", + "Step= 325, Dmax= 1.5e-02 nm, Epot= -4.52845e+04 Fmax= 1.23375e+02, atom= 1356\n", + "Step= 327, Dmax= 9.1e-03 nm, Epot= -4.52873e+04 Fmax= 8.89979e+01, atom= 401\n", + "Step= 328, Dmax= 1.1e-02 nm, Epot= -4.52894e+04 Fmax= 1.75425e+02, atom= 1356\n", + "Step= 329, Dmax= 1.3e-02 nm, Epot= -4.52925e+04 Fmax= 1.40784e+02, atom= 1356\n", + "Step= 330, Dmax= 1.6e-02 nm, Epot= -4.52932e+04 Fmax= 2.40298e+02, atom= 1356\n", + "Step= 331, Dmax= 1.9e-02 nm, Epot= -4.52962e+04 Fmax= 2.16653e+02, atom= 1356\n", + "Step= 333, Dmax= 1.1e-02 nm, Epot= -4.53011e+04 Fmax= 5.95828e+01, atom= 4016\n", + "Step= 334, Dmax= 1.4e-02 nm, Epot= -4.53043e+04 Fmax= 2.50744e+02, atom= 401\n", + "Step= 335, Dmax= 1.6e-02 nm, Epot= -4.53087e+04 Fmax= 1.33888e+02, atom= 1356\n", + "Step= 337, Dmax= 9.8e-03 nm, Epot= -4.53114e+04 Fmax= 9.00042e+01, atom= 1356\n", + "Step= 338, Dmax= 1.2e-02 nm, Epot= -4.53128e+04 Fmax= 1.95609e+02, atom= 1356\n", + "Step= 339, Dmax= 1.4e-02 nm, Epot= -4.53162e+04 Fmax= 1.40319e+02, atom= 1356\n", + "Step= 341, Dmax= 8.4e-03 nm, Epot= -4.53191e+04 Fmax= 5.90424e+01, atom= 4016\n", + "Step= 342, Dmax= 1.0e-02 nm, Epot= -4.53217e+04 Fmax= 1.77152e+02, atom= 401\n", + "Step= 343, Dmax= 1.2e-02 nm, Epot= -4.53249e+04 Fmax= 1.07718e+02, atom= 1356\n", + "Step= 344, Dmax= 1.5e-02 nm, Epot= -4.53251e+04 Fmax= 2.43520e+02, atom= 401\n", + "Step= 345, Dmax= 1.8e-02 nm, Epot= -4.53290e+04 Fmax= 1.67318e+02, atom= 1356\n", + "Step= 347, Dmax= 1.1e-02 nm, Epot= -4.53323e+04 Fmax= 7.74304e+01, atom= 732\n", + "Step= 348, Dmax= 1.3e-02 nm, Epot= -4.53333e+04 Fmax= 2.19156e+02, atom= 1356\n", + "Step= 349, Dmax= 1.5e-02 nm, Epot= -4.53371e+04 Fmax= 1.41075e+02, atom= 1356\n", + "Step= 351, Dmax= 9.1e-03 nm, Epot= -4.53399e+04 Fmax= 6.69161e+01, atom= 4016\n", + "Step= 352, Dmax= 1.1e-02 nm, Epot= -4.53415e+04 Fmax= 1.85721e+02, atom= 401\n", + "Step= 353, Dmax= 1.3e-02 nm, Epot= -4.53448e+04 Fmax= 1.18214e+02, atom= 1356\n", + "Step= 355, Dmax= 7.8e-03 nm, Epot= -4.53472e+04 Fmax= 6.13028e+01, atom= 732\n", + "Step= 356, Dmax= 9.4e-03 nm, Epot= -4.53491e+04 Fmax= 1.58820e+02, atom= 1356\n", + "Step= 357, Dmax= 1.1e-02 nm, Epot= -4.53519e+04 Fmax= 1.03229e+02, atom= 1356\n", + "Step= 358, Dmax= 1.4e-02 nm, Epot= -4.53522e+04 Fmax= 2.17340e+02, atom= 1356\n", + "Step= 359, Dmax= 1.6e-02 nm, Epot= -4.53554e+04 Fmax= 1.58522e+02, atom= 1356\n", + "Step= 361, Dmax= 9.8e-03 nm, Epot= -4.53585e+04 Fmax= 6.23680e+01, atom= 401\n", + "Step= 362, Dmax= 1.2e-02 nm, Epot= -4.53596e+04 Fmax= 2.04066e+02, atom= 401\n", + "Step= 363, Dmax= 1.4e-02 nm, Epot= -4.53633e+04 Fmax= 1.21447e+02, atom= 1356\n", + "Step= 365, Dmax= 8.4e-03 nm, Epot= -4.53657e+04 Fmax= 6.97432e+01, atom= 7326\n", + "Step= 366, Dmax= 1.0e-02 nm, Epot= -4.53672e+04 Fmax= 1.61126e+02, atom= 732\n", + "Step= 367, Dmax= 1.2e-02 nm, Epot= -4.53698e+04 Fmax= 1.12871e+02, atom= 1356\n", + "Step= 369, Dmax= 7.3e-03 nm, Epot= -4.53721e+04 Fmax= 4.85567e+01, atom= 1356\n", + "Step= 370, Dmax= 8.7e-03 nm, Epot= -4.53740e+04 Fmax= 1.49619e+02, atom= 1356\n", + "Step= 371, Dmax= 1.0e-02 nm, Epot= -4.53769e+04 Fmax= 9.05348e+01, atom= 1356\n", + "Step= 372, Dmax= 1.3e-02 nm, Epot= -4.53771e+04 Fmax= 1.91229e+02, atom= 1356\n", + "Step= 373, Dmax= 1.5e-02 nm, Epot= -4.53800e+04 Fmax= 1.54674e+02, atom= 732\n", + "Step= 375, Dmax= 9.1e-03 nm, Epot= -4.53832e+04 Fmax= 5.34967e+01, atom= 7326\n", + "Step= 376, Dmax= 1.1e-02 nm, Epot= -4.53848e+04 Fmax= 1.88271e+02, atom= 732\n", + "Step= 377, Dmax= 1.3e-02 nm, Epot= -4.53881e+04 Fmax= 1.03203e+02, atom= 732\n", + "Step= 379, Dmax= 7.8e-03 nm, Epot= -4.53902e+04 Fmax= 6.70056e+01, atom= 732\n", + "Step= 380, Dmax= 9.4e-03 nm, Epot= -4.53914e+04 Fmax= 1.40503e+02, atom= 732\n", + "Step= 381, Dmax= 1.1e-02 nm, Epot= -4.53938e+04 Fmax= 1.13925e+02, atom= 732\n", + "Step= 382, Dmax= 1.4e-02 nm, Epot= -4.53938e+04 Fmax= 1.82442e+02, atom= 732\n", + "Step= 383, Dmax= 1.6e-02 nm, Epot= -4.53956e+04 Fmax= 1.86432e+02, atom= 732\n", + "Step= 385, Dmax= 9.7e-03 nm, Epot= -4.54002e+04 Fmax= 3.45548e+01, atom= 732\n", + "Step= 386, Dmax= 1.2e-02 nm, Epot= -4.54021e+04 Fmax= 2.22666e+02, atom= 732\n", + "Step= 387, Dmax= 1.4e-02 nm, Epot= -4.54072e+04 Fmax= 9.98106e+01, atom= 1264\n", + "Step= 389, Dmax= 8.4e-03 nm, Epot= -4.54092e+04 Fmax= 8.52490e+01, atom= 1264\n", + "Step= 390, Dmax= 1.0e-02 nm, Epot= -4.54101e+04 Fmax= 1.42023e+02, atom= 1264\n", + "Step= 391, Dmax= 1.2e-02 nm, Epot= -4.54122e+04 Fmax= 1.32120e+02, atom= 1264\n", + "Step= 392, Dmax= 1.5e-02 nm, Epot= -4.54123e+04 Fmax= 1.95726e+02, atom= 1264\n", + "Step= 393, Dmax= 1.7e-02 nm, Epot= -4.54141e+04 Fmax= 2.01007e+02, atom= 1264\n", + "Step= 395, Dmax= 1.0e-02 nm, Epot= -4.54190e+04 Fmax= 4.75607e+01, atom= 5824\n", + "Step= 396, Dmax= 1.3e-02 nm, Epot= -4.54211e+04 Fmax= 2.24722e+02, atom= 582\n", + "Step= 397, Dmax= 1.5e-02 nm, Epot= -4.54246e+04 Fmax= 1.24923e+02, atom= 1264\n", + "Step= 399, Dmax= 9.0e-03 nm, Epot= -4.54267e+04 Fmax= 6.83893e+01, atom= 1264\n", + "Step= 400, Dmax= 1.1e-02 nm, Epot= -4.54277e+04 Fmax= 1.77135e+02, atom= 1264\n", + "Step= 401, Dmax= 1.3e-02 nm, Epot= -4.54306e+04 Fmax= 1.16403e+02, atom= 1264\n", + "Step= 403, Dmax= 7.8e-03 nm, Epot= -4.54327e+04 Fmax= 5.91627e+01, atom= 1264\n", + "Step= 404, Dmax= 9.4e-03 nm, Epot= -4.54344e+04 Fmax= 1.60136e+02, atom= 1264\n", + "Step= 405, Dmax= 1.1e-02 nm, Epot= -4.54369e+04 Fmax= 9.59752e+01, atom= 1264\n", + "Step= 406, Dmax= 1.4e-02 nm, Epot= -4.54372e+04 Fmax= 2.22145e+02, atom= 1264\n", + "Step= 407, Dmax= 1.6e-02 nm, Epot= -4.54403e+04 Fmax= 1.46206e+02, atom= 1264\n", + "Step= 409, Dmax= 9.7e-03 nm, Epot= -4.54429e+04 Fmax= 6.10649e+01, atom= 1264\n", + "Step= 410, Dmax= 1.2e-02 nm, Epot= -4.54435e+04 Fmax= 2.10118e+02, atom= 1264\n", + "Step= 411, Dmax= 1.4e-02 nm, Epot= -4.54476e+04 Fmax= 1.10080e+02, atom= 1264\n", + "Step= 413, Dmax= 8.4e-03 nm, Epot= -4.54496e+04 Fmax= 7.58745e+01, atom= 1264\n", + "Step= 414, Dmax= 1.0e-02 nm, Epot= -4.54509e+04 Fmax= 1.59076e+02, atom= 1264\n", + "Step= 415, Dmax= 1.2e-02 nm, Epot= -4.54533e+04 Fmax= 1.14893e+02, atom= 1264\n", + "Step= 416, Dmax= 1.5e-02 nm, Epot= -4.54533e+04 Fmax= 2.25622e+02, atom= 1264\n", + "Step= 417, Dmax= 1.7e-02 nm, Epot= -4.54562e+04 Fmax= 1.69988e+02, atom= 1264\n", + "Step= 419, Dmax= 1.0e-02 nm, Epot= -4.54596e+04 Fmax= 5.53755e+01, atom= 7184\n", + "Step= 420, Dmax= 1.3e-02 nm, Epot= -4.54597e+04 Fmax= 2.36358e+02, atom= 1264\n", + "Step= 421, Dmax= 1.5e-02 nm, Epot= -4.54650e+04 Fmax= 1.14802e+02, atom= 1264\n", + "Step= 423, Dmax= 9.0e-03 nm, Epot= -4.54671e+04 Fmax= 8.30082e+01, atom= 1264\n", + "Step= 424, Dmax= 1.1e-02 nm, Epot= -4.54682e+04 Fmax= 1.71070e+02, atom= 1264\n", + "Step= 425, Dmax= 1.3e-02 nm, Epot= -4.54709e+04 Fmax= 1.23981e+02, atom= 1264\n", + "Step= 427, Dmax= 7.8e-03 nm, Epot= -4.54735e+04 Fmax= 4.69152e+01, atom= 1264\n", + "Step= 428, Dmax= 9.4e-03 nm, Epot= -4.54754e+04 Fmax= 1.66723e+02, atom= 1264\n", + "Step= 429, Dmax= 1.1e-02 nm, Epot= -4.54789e+04 Fmax= 9.07986e+01, atom= 1264\n", + "Step= 431, Dmax= 6.7e-03 nm, Epot= -4.54810e+04 Fmax= 5.99520e+01, atom= 1264\n", + "Step= 432, Dmax= 8.1e-03 nm, Epot= -4.54829e+04 Fmax= 1.29197e+02, atom= 1264\n", + "Step= 433, Dmax= 9.7e-03 nm, Epot= -4.54854e+04 Fmax= 9.15278e+01, atom= 1264\n", + "Step= 434, Dmax= 1.2e-02 nm, Epot= -4.54863e+04 Fmax= 1.81738e+02, atom= 1264\n", + "Step= 435, Dmax= 1.4e-02 nm, Epot= -4.54892e+04 Fmax= 1.37133e+02, atom= 1264\n", + "Step= 437, Dmax= 8.4e-03 nm, Epot= -4.54922e+04 Fmax= 4.61792e+01, atom= 1264\n", + "Step= 438, Dmax= 1.0e-02 nm, Epot= -4.54938e+04 Fmax= 1.91067e+02, atom= 1264\n", + "Step= 439, Dmax= 1.2e-02 nm, Epot= -4.54983e+04 Fmax= 8.91475e+01, atom= 1264\n", + "Step= 441, Dmax= 7.2e-03 nm, Epot= -4.55005e+04 Fmax= 7.20804e+01, atom= 1264\n", + "Step= 442, Dmax= 8.7e-03 nm, Epot= -4.55023e+04 Fmax= 1.30895e+02, atom= 1264\n", + "Step= 443, Dmax= 1.0e-02 nm, Epot= -4.55048e+04 Fmax= 1.06668e+02, atom= 1264\n", + "Step= 444, Dmax= 1.3e-02 nm, Epot= -4.55056e+04 Fmax= 1.86899e+02, atom= 1264\n", + "Step= 445, Dmax= 1.5e-02 nm, Epot= -4.55084e+04 Fmax= 1.56771e+02, atom= 1264\n", + "Step= 447, Dmax= 9.0e-03 nm, Epot= -4.55121e+04 Fmax= 4.47535e+01, atom= 7184\n", + "Step= 448, Dmax= 1.1e-02 nm, Epot= -4.55141e+04 Fmax= 1.99787e+02, atom= 1264\n", + "Step= 449, Dmax= 1.3e-02 nm, Epot= -4.55189e+04 Fmax= 1.06720e+02, atom= 1264\n", + "Step= 451, Dmax= 7.8e-03 nm, Epot= -4.55214e+04 Fmax= 6.72726e+01, atom= 1264\n", + "Step= 452, Dmax= 9.4e-03 nm, Epot= -4.55231e+04 Fmax= 1.55689e+02, atom= 1264\n", + "Step= 453, Dmax= 1.1e-02 nm, Epot= -4.55262e+04 Fmax= 1.03024e+02, atom= 1264\n", + "Step= 454, Dmax= 1.3e-02 nm, Epot= -4.55267e+04 Fmax= 2.17718e+02, atom= 1264\n", + "Step= 455, Dmax= 1.6e-02 nm, Epot= -4.55304e+04 Fmax= 1.55432e+02, atom= 1264\n", + "Step= 457, Dmax= 9.7e-03 nm, Epot= -4.55338e+04 Fmax= 5.67265e+01, atom= 7184\n", + "Step= 458, Dmax= 1.2e-02 nm, Epot= -4.55349e+04 Fmax= 2.21905e+02, atom= 1264\n", + "Step= 459, Dmax= 1.4e-02 nm, Epot= -4.55402e+04 Fmax= 1.05630e+02, atom= 1264\n", + "Step= 461, Dmax= 8.4e-03 nm, Epot= -4.55426e+04 Fmax= 8.11209e+01, atom= 1264\n", + "Step= 462, Dmax= 1.0e-02 nm, Epot= -4.55444e+04 Fmax= 1.56235e+02, atom= 1264\n", + "Step= 463, Dmax= 1.2e-02 nm, Epot= -4.55473e+04 Fmax= 1.20712e+02, atom= 1264\n", + "Step= 464, Dmax= 1.4e-02 nm, Epot= -4.55478e+04 Fmax= 2.22606e+02, atom= 1264\n", + "Step= 465, Dmax= 1.7e-02 nm, Epot= -4.55511e+04 Fmax= 1.77102e+02, atom= 1264\n", + "Step= 467, Dmax= 1.0e-02 nm, Epot= -4.55550e+04 Fmax= 5.61709e+01, atom= 7184\n", + "Step= 468, Dmax= 1.3e-02 nm, Epot= -4.55566e+04 Fmax= 2.26963e+02, atom= 1264\n", + "Step= 469, Dmax= 1.5e-02 nm, Epot= -4.55615e+04 Fmax= 1.29722e+02, atom= 1264\n", + "Step= 471, Dmax= 9.0e-03 nm, Epot= -4.55642e+04 Fmax= 7.08086e+01, atom= 1264\n", + "Step= 472, Dmax= 1.1e-02 nm, Epot= -4.55658e+04 Fmax= 1.92649e+02, atom= 1264\n", + "Step= 473, Dmax= 1.3e-02 nm, Epot= -4.55694e+04 Fmax= 1.08901e+02, atom= 1264\n", + "Step= 475, Dmax= 7.8e-03 nm, Epot= -4.55718e+04 Fmax= 6.45256e+01, atom= 1264\n", + "Step= 476, Dmax= 9.3e-03 nm, Epot= -4.55739e+04 Fmax= 1.48044e+02, atom= 1264\n", + "Step= 477, Dmax= 1.1e-02 nm, Epot= -4.55767e+04 Fmax= 1.10633e+02, atom= 1264\n", + "Step= 478, Dmax= 1.3e-02 nm, Epot= -4.55776e+04 Fmax= 1.95536e+02, atom= 1264\n", + "Step= 479, Dmax= 1.6e-02 nm, Epot= -4.55803e+04 Fmax= 1.76651e+02, atom= 1264\n", + "Step= 481, Dmax= 9.7e-03 nm, Epot= -4.55839e+04 Fmax= 5.26737e+01, atom= 5824\n", + "Step= 482, Dmax= 1.2e-02 nm, Epot= -4.55866e+04 Fmax= 2.10209e+02, atom= 1264\n", + "Step= 483, Dmax= 1.4e-02 nm, Epot= -4.55900e+04 Fmax= 1.18189e+02, atom= 1264\n", + "Step= 485, Dmax= 8.4e-03 nm, Epot= -4.55924e+04 Fmax= 6.57998e+01, atom= 1264\n", + "Step= 486, Dmax= 1.0e-02 nm, Epot= -4.55942e+04 Fmax= 1.63159e+02, atom= 1264\n", + "Step= 487, Dmax= 1.2e-02 nm, Epot= -4.55971e+04 Fmax= 1.14192e+02, atom= 1264\n", + "Step= 488, Dmax= 1.4e-02 nm, Epot= -4.55974e+04 Fmax= 2.13428e+02, atom= 1264\n", + "Step= 489, Dmax= 1.7e-02 nm, Epot= -4.56001e+04 Fmax= 1.85925e+02, atom= 1264\n", + "Step= 491, Dmax= 1.0e-02 nm, Epot= -4.56038e+04 Fmax= 5.90512e+01, atom= 5824\n", + "Step= 492, Dmax= 1.2e-02 nm, Epot= -4.56054e+04 Fmax= 2.24859e+02, atom= 1264\n", + "Step= 493, Dmax= 1.5e-02 nm, Epot= -4.56090e+04 Fmax= 1.26452e+02, atom= 1264\n", + "Step= 495, Dmax= 9.0e-03 nm, Epot= -4.56113e+04 Fmax= 6.98403e+01, atom= 1264\n", + "Step= 496, Dmax= 1.1e-02 nm, Epot= -4.56125e+04 Fmax= 1.74811e+02, atom= 1264\n", + "Step= 497, Dmax= 1.3e-02 nm, Epot= -4.56154e+04 Fmax= 1.22608e+02, atom= 1264\n", + "Step= 499, Dmax= 7.8e-03 nm, Epot= -4.56176e+04 Fmax= 5.37046e+01, atom= 5824\n", + "Step= 500, Dmax= 9.3e-03 nm, Epot= -4.56195e+04 Fmax= 1.67245e+02, atom= 1264\n", + "Step= 501, Dmax= 1.1e-02 nm, Epot= -4.56222e+04 Fmax= 8.98307e+01, atom= 1264\n", + "Step= 502, Dmax= 1.3e-02 nm, Epot= -4.56222e+04 Fmax= 2.34486e+02, atom= 1264\n", + "Step= 503, Dmax= 1.6e-02 nm, Epot= -4.56258e+04 Fmax= 1.36234e+02, atom= 1264\n", + "Step= 505, Dmax= 9.7e-03 nm, Epot= -4.56282e+04 Fmax= 7.40982e+01, atom= 1264\n", + "Step= 506, Dmax= 1.2e-02 nm, Epot= -4.56287e+04 Fmax= 1.89739e+02, atom= 1264\n", + "Step= 507, Dmax= 1.4e-02 nm, Epot= -4.56318e+04 Fmax= 1.30278e+02, atom= 1264\n", + "Step= 509, Dmax= 8.3e-03 nm, Epot= -4.56342e+04 Fmax= 5.96627e+01, atom= 5824\n", + "Step= 510, Dmax= 1.0e-02 nm, Epot= -4.56353e+04 Fmax= 1.74925e+02, atom= 1264\n", + "Step= 511, Dmax= 1.2e-02 nm, Epot= -4.56382e+04 Fmax= 1.00090e+02, atom= 1264\n", + "Step= 513, Dmax= 7.2e-03 nm, Epot= -4.56402e+04 Fmax= 5.99708e+01, atom= 1264\n", + "Step= 514, Dmax= 8.7e-03 nm, Epot= -4.56414e+04 Fmax= 1.32142e+02, atom= 1264\n", + "Step= 515, Dmax= 1.0e-02 nm, Epot= -4.56435e+04 Fmax= 1.06018e+02, atom= 1264\n", + "Step= 517, Dmax= 6.2e-03 nm, Epot= -4.56457e+04 Fmax= 3.76699e+01, atom= 5824\n", + "Step= 518, Dmax= 7.5e-03 nm, Epot= -4.56476e+04 Fmax= 1.31954e+02, atom= 1264\n", + "Step= 519, Dmax= 9.0e-03 nm, Epot= -4.56502e+04 Fmax= 7.45799e+01, atom= 626\n", + "Step= 521, Dmax= 5.4e-03 nm, Epot= -4.56519e+04 Fmax= 5.08350e+01, atom= 626\n", + "Step= 522, Dmax= 6.5e-03 nm, Epot= -4.56533e+04 Fmax= 1.04445e+02, atom= 626\n", + "Step= 523, Dmax= 7.8e-03 nm, Epot= -4.56552e+04 Fmax= 7.94883e+01, atom= 626\n", + "Step= 524, Dmax= 9.3e-03 nm, Epot= -4.56561e+04 Fmax= 1.42802e+02, atom= 626\n", + "Step= 525, Dmax= 1.1e-02 nm, Epot= -4.56581e+04 Fmax= 1.23094e+02, atom= 626\n", + "Step= 526, Dmax= 1.3e-02 nm, Epot= -4.56583e+04 Fmax= 1.96708e+02, atom= 626\n", + "Step= 527, Dmax= 1.6e-02 nm, Epot= -4.56600e+04 Fmax= 1.88176e+02, atom= 626\n", + "Step= 529, Dmax= 9.6e-03 nm, Epot= -4.56635e+04 Fmax= 4.08446e+01, atom= 339\n", + "Step= 530, Dmax= 1.2e-02 nm, Epot= -4.56653e+04 Fmax= 2.31817e+02, atom= 626\n", + "Step= 531, Dmax= 1.4e-02 nm, Epot= -4.56688e+04 Fmax= 1.05576e+02, atom= 626\n", + "Step= 533, Dmax= 8.3e-03 nm, Epot= -4.56704e+04 Fmax= 8.48921e+01, atom= 626\n", + "Step= 534, Dmax= 1.0e-02 nm, Epot= -4.56713e+04 Fmax= 1.55737e+02, atom= 626\n", + "Step= 535, Dmax= 1.2e-02 nm, Epot= -4.56730e+04 Fmax= 1.29263e+02, atom= 626\n", + "Step= 536, Dmax= 1.4e-02 nm, Epot= -4.56731e+04 Fmax= 2.15519e+02, atom= 626\n", + "Step= 537, Dmax= 1.7e-02 nm, Epot= -4.56747e+04 Fmax= 1.98912e+02, atom= 626\n", + "Step= 539, Dmax= 1.0e-02 nm, Epot= -4.56779e+04 Fmax= 4.67466e+01, atom= 339\n", + "Step= 540, Dmax= 1.2e-02 nm, Epot= -4.56791e+04 Fmax= 2.47455e+02, atom= 626\n", + "Step= 541, Dmax= 1.5e-02 nm, Epot= -4.56825e+04 Fmax= 1.15021e+02, atom= 626\n", + "Step= 543, Dmax= 9.0e-03 nm, Epot= -4.56840e+04 Fmax= 8.88231e+01, atom= 626\n", + "Step= 544, Dmax= 1.1e-02 nm, Epot= -4.56847e+04 Fmax= 1.70270e+02, atom= 626\n", + "Step= 545, Dmax= 1.3e-02 nm, Epot= -4.56864e+04 Fmax= 1.37225e+02, atom= 626\n", + "Step= 547, Dmax= 7.7e-03 nm, Epot= -4.56883e+04 Fmax= 4.60359e+01, atom= 626\n", + "Step= 548, Dmax= 9.3e-03 nm, Epot= -4.56899e+04 Fmax= 1.71175e+02, atom= 626\n", + "Step= 549, Dmax= 1.1e-02 nm, Epot= -4.56920e+04 Fmax= 9.40015e+01, atom= 626\n", + "Step= 551, Dmax= 6.7e-03 nm, Epot= -4.56934e+04 Fmax= 5.98856e+01, atom= 626\n", + "Step= 552, Dmax= 8.0e-03 nm, Epot= -4.56945e+04 Fmax= 1.34785e+02, atom= 626\n", + "Step= 553, Dmax= 9.6e-03 nm, Epot= -4.56961e+04 Fmax= 9.46899e+01, atom= 626\n", + "Step= 554, Dmax= 1.2e-02 nm, Epot= -4.56965e+04 Fmax= 1.82785e+02, atom= 626\n", + "Step= 555, Dmax= 1.4e-02 nm, Epot= -4.56982e+04 Fmax= 1.49079e+02, atom= 626\n", + "Step= 557, Dmax= 8.3e-03 nm, Epot= -4.57002e+04 Fmax= 4.78267e+01, atom= 626\n", + "Step= 558, Dmax= 1.0e-02 nm, Epot= -4.57014e+04 Fmax= 1.88086e+02, atom= 626\n", + "Step= 559, Dmax= 1.2e-02 nm, Epot= -4.57037e+04 Fmax= 9.81260e+01, atom= 626\n", + "Step= 561, Dmax= 7.2e-03 nm, Epot= -4.57050e+04 Fmax= 6.65660e+01, atom= 626\n", + "Step= 562, Dmax= 8.6e-03 nm, Epot= -4.57059e+04 Fmax= 1.42578e+02, atom= 626\n", + "Step= 563, Dmax= 1.0e-02 nm, Epot= -4.57075e+04 Fmax= 1.04330e+02, atom= 626\n", + "Step= 564, Dmax= 1.2e-02 nm, Epot= -4.57075e+04 Fmax= 1.93645e+02, atom= 626\n", + "Step= 565, Dmax= 1.5e-02 nm, Epot= -4.57092e+04 Fmax= 1.64932e+02, atom= 626\n", + "Step= 567, Dmax= 8.9e-03 nm, Epot= -4.57115e+04 Fmax= 4.80302e+01, atom= 626\n", + "Step= 568, Dmax= 1.1e-02 nm, Epot= -4.57123e+04 Fmax= 2.05861e+02, atom= 626\n", + "Step= 569, Dmax= 1.3e-02 nm, Epot= -4.57149e+04 Fmax= 1.02901e+02, atom= 626\n", + "Step= 571, Dmax= 7.7e-03 nm, Epot= -4.57162e+04 Fmax= 7.43972e+01, atom= 626\n", + "Step= 572, Dmax= 9.3e-03 nm, Epot= -4.57168e+04 Fmax= 1.49815e+02, atom= 626\n", + "Step= 573, Dmax= 1.1e-02 nm, Epot= -4.57183e+04 Fmax= 1.16146e+02, atom= 626\n", + "Step= 575, Dmax= 6.7e-03 nm, Epot= -4.57198e+04 Fmax= 4.34834e+01, atom= 626\n", + "Step= 576, Dmax= 8.0e-03 nm, Epot= -4.57211e+04 Fmax= 1.43232e+02, atom= 626\n", + "Step= 577, Dmax= 9.6e-03 nm, Epot= -4.57228e+04 Fmax= 8.55387e+01, atom= 626\n", + "Step= 578, Dmax= 1.2e-02 nm, Epot= -4.57228e+04 Fmax= 1.92399e+02, atom= 626\n", + "Step= 579, Dmax= 1.4e-02 nm, Epot= -4.57247e+04 Fmax= 1.36339e+02, atom= 626\n", + "Step= 581, Dmax= 8.3e-03 nm, Epot= -4.57264e+04 Fmax= 5.45353e+01, atom= 626\n", + "Step= 582, Dmax= 1.0e-02 nm, Epot= -4.57265e+04 Fmax= 1.96394e+02, atom= 626\n", + "Step= 583, Dmax= 1.2e-02 nm, Epot= -4.57291e+04 Fmax= 9.64268e+01, atom= 626\n", + "Step= 585, Dmax= 7.2e-03 nm, Epot= -4.57303e+04 Fmax= 7.41450e+01, atom= 626\n", + "Step= 586, Dmax= 8.6e-03 nm, Epot= -4.57311e+04 Fmax= 1.29012e+02, atom= 626\n", + "Step= 587, Dmax= 1.0e-02 nm, Epot= -4.57323e+04 Fmax= 1.15697e+02, atom= 626\n", + "Step= 588, Dmax= 1.2e-02 nm, Epot= -4.57324e+04 Fmax= 1.82031e+02, atom= 626\n", + "Step= 589, Dmax= 1.5e-02 nm, Epot= -4.57336e+04 Fmax= 1.69834e+02, atom= 626\n", + "Step= 591, Dmax= 8.9e-03 nm, Epot= -4.57359e+04 Fmax= 3.83471e+01, atom= 111\n", + "Step= 593, Dmax= 5.4e-03 nm, Epot= -4.57372e+04 Fmax= 9.56553e+01, atom= 626\n", + "Step= 594, Dmax= 6.4e-03 nm, Epot= -4.57383e+04 Fmax= 5.84311e+01, atom= 626\n", + "Step= 595, Dmax= 7.7e-03 nm, Epot= -4.57391e+04 Fmax= 1.26123e+02, atom= 626\n", + "Step= 596, Dmax= 9.3e-03 nm, Epot= -4.57405e+04 Fmax= 9.46619e+01, atom= 626\n", + "Step= 597, Dmax= 1.1e-02 nm, Epot= -4.57406e+04 Fmax= 1.70938e+02, atom= 626\n", + "Step= 598, Dmax= 1.3e-02 nm, Epot= -4.57419e+04 Fmax= 1.50439e+02, atom= 626\n", + "Step= 600, Dmax= 8.0e-03 nm, Epot= -4.57439e+04 Fmax= 4.12865e+01, atom= 626\n", + "Step= 601, Dmax= 9.6e-03 nm, Epot= -4.57448e+04 Fmax= 1.85942e+02, atom= 339\n", + "Step= 602, Dmax= 1.2e-02 nm, Epot= -4.57469e+04 Fmax= 8.88933e+01, atom= 626\n", + "Step= 604, Dmax= 6.9e-03 nm, Epot= -4.57480e+04 Fmax= 7.14680e+01, atom= 339\n", + "Step= 605, Dmax= 8.3e-03 nm, Epot= -4.57486e+04 Fmax= 1.26724e+02, atom= 626\n", + "Step= 606, Dmax= 1.0e-02 nm, Epot= -4.57497e+04 Fmax= 1.11488e+02, atom= 626\n", + "Step= 607, Dmax= 1.2e-02 nm, Epot= -4.57498e+04 Fmax= 1.73017e+02, atom= 626\n", + "Step= 608, Dmax= 1.4e-02 nm, Epot= -4.57507e+04 Fmax= 1.73464e+02, atom= 626\n", + "Step= 610, Dmax= 8.6e-03 nm, Epot= -4.57532e+04 Fmax= 3.38567e+01, atom= 626\n", + "Step= 611, Dmax= 1.0e-02 nm, Epot= -4.57544e+04 Fmax= 2.09504e+02, atom= 339\n", + "Step= 612, Dmax= 1.2e-02 nm, Epot= -4.57568e+04 Fmax= 8.74946e+01, atom= 626\n", + "Step= 614, Dmax= 7.4e-03 nm, Epot= -4.57577e+04 Fmax= 8.69064e+01, atom= 339\n", + "Step= 615, Dmax= 8.9e-03 nm, Epot= -4.57583e+04 Fmax= 1.23988e+02, atom= 626\n", + "Step= 616, Dmax= 1.1e-02 nm, Epot= -4.57591e+04 Fmax= 1.31773e+02, atom= 626\n", + "Step= 617, Dmax= 1.3e-02 nm, Epot= -4.57594e+04 Fmax= 1.72500e+02, atom= 626\n", + "Step= 618, Dmax= 1.5e-02 nm, Epot= -4.57597e+04 Fmax= 2.00409e+02, atom= 626\n", + "Step= 620, Dmax= 9.2e-03 nm, Epot= -4.57627e+04 Fmax= 2.39675e+01, atom= 339\n", + "Step= 621, Dmax= 1.1e-02 nm, Epot= -4.57653e+04 Fmax= 2.31660e+02, atom= 339\n", + "Step= 622, Dmax= 1.3e-02 nm, Epot= -4.57678e+04 Fmax= 8.94231e+01, atom= 626\n", + "Step= 624, Dmax= 8.0e-03 nm, Epot= -4.57686e+04 Fmax= 1.03530e+02, atom= 339\n", + "Step= 625, Dmax= 9.6e-03 nm, Epot= -4.57693e+04 Fmax= 1.21607e+02, atom= 626\n", + "Step= 626, Dmax= 1.2e-02 nm, Epot= -4.57698e+04 Fmax= 1.55201e+02, atom= 339\n", + "Step= 627, Dmax= 1.4e-02 nm, Epot= -4.57704e+04 Fmax= 1.70058e+02, atom= 626\n", + "Step= 629, Dmax= 8.3e-03 nm, Epot= -4.57727e+04 Fmax= 2.72581e+01, atom= 111\n", + "Step= 630, Dmax= 9.9e-03 nm, Epot= -4.57733e+04 Fmax= 2.16085e+02, atom= 339\n", + "Step= 631, Dmax= 1.2e-02 nm, Epot= -4.57766e+04 Fmax= 9.24663e+01, atom= 626\n", + "Step= 633, Dmax= 7.2e-03 nm, Epot= -4.57776e+04 Fmax= 7.42935e+01, atom= 626\n", + "Step= 634, Dmax= 8.6e-03 nm, Epot= -4.57781e+04 Fmax= 1.31618e+02, atom= 339\n", + "Step= 635, Dmax= 1.0e-02 nm, Epot= -4.57792e+04 Fmax= 1.10678e+02, atom= 339\n", + "Step= 637, Dmax= 6.2e-03 nm, Epot= -4.57805e+04 Fmax= 3.43018e+01, atom= 339\n", + "Step= 638, Dmax= 7.4e-03 nm, Epot= -4.57814e+04 Fmax= 1.47363e+02, atom= 339\n", + "Step= 639, Dmax= 8.9e-03 nm, Epot= -4.57831e+04 Fmax= 6.95464e+01, atom= 339\n", + "Step= 641, Dmax= 5.3e-03 nm, Epot= -4.57840e+04 Fmax= 5.67596e+01, atom= 339\n", + "Step= 642, Dmax= 6.4e-03 nm, Epot= -4.57848e+04 Fmax= 9.61592e+01, atom= 339\n", + "Step= 643, Dmax= 7.7e-03 nm, Epot= -4.57857e+04 Fmax= 8.50610e+01, atom= 339\n", + "Step= 644, Dmax= 9.2e-03 nm, Epot= -4.57862e+04 Fmax= 1.37083e+02, atom= 339\n", + "Step= 645, Dmax= 1.1e-02 nm, Epot= -4.57872e+04 Fmax= 1.23699e+02, atom= 339\n", + "Step= 647, Dmax= 6.6e-03 nm, Epot= -4.57886e+04 Fmax= 3.11872e+01, atom= 339\n", + "Step= 648, Dmax= 8.0e-03 nm, Epot= -4.57894e+04 Fmax= 1.69219e+02, atom= 339\n", + "Step= 649, Dmax= 9.6e-03 nm, Epot= -4.57916e+04 Fmax= 6.72612e+01, atom= 339\n", + "Step= 651, Dmax= 5.7e-03 nm, Epot= -4.57924e+04 Fmax= 6.75795e+01, atom= 339\n", + "Step= 652, Dmax= 6.9e-03 nm, Epot= -4.57932e+04 Fmax= 9.69829e+01, atom= 339\n", + "Step= 653, Dmax= 8.3e-03 nm, Epot= -4.57940e+04 Fmax= 9.75978e+01, atom= 339\n", + "Step= 654, Dmax= 9.9e-03 nm, Epot= -4.57944e+04 Fmax= 1.40862e+02, atom= 339\n", + "Step= 655, Dmax= 1.2e-02 nm, Epot= -4.57953e+04 Fmax= 1.39190e+02, atom= 339\n", + "Step= 657, Dmax= 7.1e-03 nm, Epot= -4.57969e+04 Fmax= 2.73913e+01, atom= 339\n", + "Step= 658, Dmax= 8.6e-03 nm, Epot= -4.57976e+04 Fmax= 1.95066e+02, atom= 339\n", + "Step= 659, Dmax= 1.0e-02 nm, Epot= -4.58004e+04 Fmax= 6.36849e+01, atom= 339\n", + "Step= 661, Dmax= 6.2e-03 nm, Epot= -4.58013e+04 Fmax= 8.04211e+01, atom= 339\n", + "Step= 662, Dmax= 7.4e-03 nm, Epot= -4.58020e+04 Fmax= 9.60683e+01, atom= 339\n", + "Step= 663, Dmax= 8.9e-03 nm, Epot= -4.58027e+04 Fmax= 1.13041e+02, atom= 339\n", + "Step= 664, Dmax= 1.1e-02 nm, Epot= -4.58032e+04 Fmax= 1.42921e+02, atom= 339\n", + "Step= 665, Dmax= 1.3e-02 nm, Epot= -4.58038e+04 Fmax= 1.57267e+02, atom= 339\n", + "Step= 667, Dmax= 7.7e-03 nm, Epot= -4.58057e+04 Fmax= 2.35192e+01, atom= 373\n", + "Step= 668, Dmax= 9.2e-03 nm, Epot= -4.58066e+04 Fmax= 2.15002e+02, atom= 339\n", + "Step= 669, Dmax= 1.1e-02 nm, Epot= -4.58099e+04 Fmax= 6.96320e+01, atom= 339\n", + "Step= 671, Dmax= 6.6e-03 nm, Epot= -4.58107e+04 Fmax= 8.30808e+01, atom= 339\n", + "Step= 672, Dmax= 8.0e-03 nm, Epot= -4.58113e+04 Fmax= 1.06300e+02, atom= 339\n", + "Step= 673, Dmax= 9.6e-03 nm, Epot= -4.58120e+04 Fmax= 1.17744e+02, atom= 339\n", + "Step= 674, Dmax= 1.1e-02 nm, Epot= -4.58123e+04 Fmax= 1.57048e+02, atom= 339\n", + "Step= 675, Dmax= 1.4e-02 nm, Epot= -4.58130e+04 Fmax= 1.65546e+02, atom= 339\n", + "Step= 677, Dmax= 8.3e-03 nm, Epot= -4.58151e+04 Fmax= 2.78218e+01, atom= 373\n", + "Step= 678, Dmax= 9.9e-03 nm, Epot= -4.58151e+04 Fmax= 2.34164e+02, atom= 339\n", + "Step= 679, Dmax= 1.2e-02 nm, Epot= -4.58188e+04 Fmax= 7.10347e+01, atom= 339\n", + "Step= 681, Dmax= 7.1e-03 nm, Epot= -4.58195e+04 Fmax= 9.26905e+01, atom= 339\n", + "Step= 682, Dmax= 8.6e-03 nm, Epot= -4.58202e+04 Fmax= 1.09829e+02, atom= 339\n", + "Step= 683, Dmax= 1.0e-02 nm, Epot= -4.58208e+04 Fmax= 1.30072e+02, atom= 339\n", + "Step= 684, Dmax= 1.2e-02 nm, Epot= -4.58211e+04 Fmax= 1.64335e+02, atom= 339\n", + "Step= 685, Dmax= 1.5e-02 nm, Epot= -4.58216e+04 Fmax= 1.80792e+02, atom= 339\n", + "Step= 687, Dmax= 8.9e-03 nm, Epot= -4.58240e+04 Fmax= 2.92893e+01, atom= 373\n", + "Step= 689, Dmax= 5.3e-03 nm, Epot= -4.58251e+04 Fmax= 9.78425e+01, atom= 339\n", + "Step= 690, Dmax= 6.4e-03 nm, Epot= -4.58262e+04 Fmax= 5.70152e+01, atom= 339\n", + "Step= 691, Dmax= 7.7e-03 nm, Epot= -4.58267e+04 Fmax= 1.22595e+02, atom= 339\n", + "Step= 692, Dmax= 9.2e-03 nm, Epot= -4.58278e+04 Fmax= 9.57025e+01, atom= 339\n", + "Step= 693, Dmax= 1.1e-02 nm, Epot= -4.58278e+04 Fmax= 1.63069e+02, atom= 339\n", + "Step= 694, Dmax= 1.3e-02 nm, Epot= -4.58288e+04 Fmax= 1.53822e+02, atom= 339\n", + "Step= 696, Dmax= 7.9e-03 nm, Epot= -4.58307e+04 Fmax= 3.37759e+01, atom= 626\n", + "Step= 697, Dmax= 9.5e-03 nm, Epot= -4.58315e+04 Fmax= 1.89961e+02, atom= 339\n", + "Step= 698, Dmax= 1.1e-02 nm, Epot= -4.58336e+04 Fmax= 8.22114e+01, atom= 339\n", + "Step= 700, Dmax= 6.9e-03 nm, Epot= -4.58345e+04 Fmax= 7.66694e+01, atom= 339\n", + "Step= 701, Dmax= 8.2e-03 nm, Epot= -4.58350e+04 Fmax= 1.16153e+02, atom= 339\n", + "Step= 702, Dmax= 9.9e-03 nm, Epot= -4.58358e+04 Fmax= 1.17988e+02, atom= 339\n", + "Step= 703, Dmax= 1.2e-02 nm, Epot= -4.58361e+04 Fmax= 1.59671e+02, atom= 339\n", + "Step= 704, Dmax= 1.4e-02 nm, Epot= -4.58365e+04 Fmax= 1.80375e+02, atom= 339\n", + "Step= 706, Dmax= 8.5e-03 nm, Epot= -4.58389e+04 Fmax= 2.33530e+01, atom= 626\n", + "Step= 707, Dmax= 1.0e-02 nm, Epot= -4.58411e+04 Fmax= 2.03565e+02, atom= 626\n", + "Step= 708, Dmax= 1.2e-02 nm, Epot= -4.58433e+04 Fmax= 9.12305e+01, atom= 339\n", + "Step= 710, Dmax= 7.4e-03 nm, Epot= -4.58441e+04 Fmax= 8.27932e+01, atom= 339\n", + "Step= 711, Dmax= 8.9e-03 nm, Epot= -4.58447e+04 Fmax= 1.23413e+02, atom= 339\n", + "Step= 712, Dmax= 1.1e-02 nm, Epot= -4.58454e+04 Fmax= 1.28785e+02, atom= 339\n", + "Step= 713, Dmax= 1.3e-02 nm, Epot= -4.58456e+04 Fmax= 1.69024e+02, atom= 339\n", + "Step= 714, Dmax= 1.5e-02 nm, Epot= -4.58459e+04 Fmax= 1.96916e+02, atom= 339\n", + "Step= 716, Dmax= 9.2e-03 nm, Epot= -4.58487e+04 Fmax= 2.28121e+01, atom= 626\n", + "Step= 717, Dmax= 1.1e-02 nm, Epot= -4.58512e+04 Fmax= 2.16066e+02, atom= 626\n", + "Step= 718, Dmax= 1.3e-02 nm, Epot= -4.58535e+04 Fmax= 1.00925e+02, atom= 339\n", + "Step= 720, Dmax= 7.9e-03 nm, Epot= -4.58544e+04 Fmax= 8.63834e+01, atom= 339\n", + "Step= 721, Dmax= 9.5e-03 nm, Epot= -4.58548e+04 Fmax= 1.35204e+02, atom= 339\n", + "Step= 722, Dmax= 1.1e-02 nm, Epot= -4.58557e+04 Fmax= 1.35654e+02, atom= 339\n", + "Step= 723, Dmax= 1.4e-02 nm, Epot= -4.58557e+04 Fmax= 1.84251e+02, atom= 339\n", + "Step= 724, Dmax= 1.6e-02 nm, Epot= -4.58561e+04 Fmax= 2.08713e+02, atom= 339\n", + "Step= 726, Dmax= 9.9e-03 nm, Epot= -4.58591e+04 Fmax= 2.69558e+01, atom= 626\n", + "Step= 727, Dmax= 1.2e-02 nm, Epot= -4.58610e+04 Fmax= 2.30049e+02, atom= 626\n", + "Step= 728, Dmax= 1.4e-02 nm, Epot= -4.58635e+04 Fmax= 1.11443e+02, atom= 339\n", + "Step= 730, Dmax= 8.5e-03 nm, Epot= -4.58645e+04 Fmax= 8.79935e+01, atom= 339\n", + "Step= 731, Dmax= 1.0e-02 nm, Epot= -4.58648e+04 Fmax= 1.50752e+02, atom= 339\n", + "Step= 732, Dmax= 1.2e-02 nm, Epot= -4.58658e+04 Fmax= 1.39305e+02, atom= 339\n", + "Step= 734, Dmax= 7.4e-03 nm, Epot= -4.58675e+04 Fmax= 3.31729e+01, atom= 626\n", + "Step= 735, Dmax= 8.8e-03 nm, Epot= -4.58687e+04 Fmax= 1.72629e+02, atom= 339\n", + "Step= 736, Dmax= 1.1e-02 nm, Epot= -4.58706e+04 Fmax= 7.76954e+01, atom= 339\n", + "Step= 738, Dmax= 6.4e-03 nm, Epot= -4.58715e+04 Fmax= 6.80183e+01, atom= 339\n", + "Step= 739, Dmax= 7.6e-03 nm, Epot= -4.58723e+04 Fmax= 1.10730e+02, atom= 339\n", + "Step= 740, Dmax= 9.2e-03 nm, Epot= -4.58732e+04 Fmax= 1.04167e+02, atom= 339\n", + "Step= 741, Dmax= 1.1e-02 nm, Epot= -4.58737e+04 Fmax= 1.52042e+02, atom= 339\n", + "Step= 742, Dmax= 1.3e-02 nm, Epot= -4.58744e+04 Fmax= 1.59245e+02, atom= 339\n", + "Step= 744, Dmax= 7.9e-03 nm, Epot= -4.58764e+04 Fmax= 2.68021e+01, atom= 626\n", + "Step= 745, Dmax= 9.5e-03 nm, Epot= -4.58785e+04 Fmax= 1.86342e+02, atom= 339\n", + "Step= 746, Dmax= 1.1e-02 nm, Epot= -4.58805e+04 Fmax= 8.42300e+01, atom= 339\n", + "Step= 748, Dmax= 6.8e-03 nm, Epot= -4.58815e+04 Fmax= 7.29713e+01, atom= 339\n", + "Step= 749, Dmax= 8.2e-03 nm, Epot= -4.58822e+04 Fmax= 1.18122e+02, atom= 339\n", + "Step= 750, Dmax= 9.9e-03 nm, Epot= -4.58832e+04 Fmax= 1.12316e+02, atom= 339\n", + "Step= 751, Dmax= 1.2e-02 nm, Epot= -4.58836e+04 Fmax= 1.61764e+02, atom= 339\n", + "Step= 752, Dmax= 1.4e-02 nm, Epot= -4.58844e+04 Fmax= 1.71788e+02, atom= 339\n", + "Step= 754, Dmax= 8.5e-03 nm, Epot= -4.58866e+04 Fmax= 2.84467e+01, atom= 626\n", + "Step= 755, Dmax= 1.0e-02 nm, Epot= -4.58887e+04 Fmax= 1.95087e+02, atom= 626\n", + "Step= 756, Dmax= 1.2e-02 nm, Epot= -4.58909e+04 Fmax= 9.54889e+01, atom= 339\n", + "Step= 758, Dmax= 7.4e-03 nm, Epot= -4.58919e+04 Fmax= 7.29046e+01, atom= 339\n", + "Step= 759, Dmax= 8.8e-03 nm, Epot= -4.58927e+04 Fmax= 1.31941e+02, atom= 339\n", + "Step= 760, Dmax= 1.1e-02 nm, Epot= -4.58938e+04 Fmax= 1.15030e+02, atom= 339\n", + "Step= 761, Dmax= 1.3e-02 nm, Epot= -4.58940e+04 Fmax= 1.79516e+02, atom= 339\n", + "Step= 762, Dmax= 1.5e-02 nm, Epot= -4.58950e+04 Fmax= 1.78274e+02, atom= 339\n", + "Step= 764, Dmax= 9.2e-03 nm, Epot= -4.58975e+04 Fmax= 3.50347e+01, atom= 626\n", + "Step= 765, Dmax= 1.1e-02 nm, Epot= -4.58989e+04 Fmax= 2.10127e+02, atom= 339\n", + "Step= 766, Dmax= 1.3e-02 nm, Epot= -4.59014e+04 Fmax= 1.00796e+02, atom= 339\n", + "Step= 768, Dmax= 7.9e-03 nm, Epot= -4.59025e+04 Fmax= 7.79165e+01, atom= 339\n", + "Step= 769, Dmax= 9.5e-03 nm, Epot= -4.59031e+04 Fmax= 1.42516e+02, atom= 339\n", + "Step= 770, Dmax= 1.1e-02 nm, Epot= -4.59044e+04 Fmax= 1.22166e+02, atom= 339\n", + "Step= 771, Dmax= 1.4e-02 nm, Epot= -4.59044e+04 Fmax= 1.93761e+02, atom= 339\n", + "Step= 772, Dmax= 1.6e-02 nm, Epot= -4.59055e+04 Fmax= 1.90051e+02, atom= 339\n", + "Step= 774, Dmax= 9.8e-03 nm, Epot= -4.59082e+04 Fmax= 3.91080e+01, atom= 626\n", + "Step= 775, Dmax= 1.2e-02 nm, Epot= -4.59094e+04 Fmax= 2.19922e+02, atom= 626\n", + "Step= 776, Dmax= 1.4e-02 nm, Epot= -4.59120e+04 Fmax= 1.13231e+02, atom= 339\n", + "Step= 778, Dmax= 8.5e-03 nm, Epot= -4.59133e+04 Fmax= 7.78003e+01, atom= 339\n", + "Step= 779, Dmax= 1.0e-02 nm, Epot= -4.59137e+04 Fmax= 1.60113e+02, atom= 339\n", + "Step= 780, Dmax= 1.2e-02 nm, Epot= -4.59153e+04 Fmax= 1.23893e+02, atom= 339\n", + "Step= 782, Dmax= 7.3e-03 nm, Epot= -4.59169e+04 Fmax= 4.34073e+01, atom= 339\n", + "Step= 783, Dmax= 8.8e-03 nm, Epot= -4.59180e+04 Fmax= 1.60361e+02, atom= 339\n", + "Step= 784, Dmax= 1.1e-02 nm, Epot= -4.59199e+04 Fmax= 8.34727e+01, atom= 339\n", + "Step= 786, Dmax= 6.3e-03 nm, Epot= -4.59210e+04 Fmax= 5.90294e+01, atom= 339\n", + "Step= 787, Dmax= 7.6e-03 nm, Epot= -4.59220e+04 Fmax= 1.17917e+02, atom= 339\n", + "Step= 788, Dmax= 9.1e-03 nm, Epot= -4.59233e+04 Fmax= 9.33944e+01, atom= 339\n", + "Step= 789, Dmax= 1.1e-02 nm, Epot= -4.59238e+04 Fmax= 1.59164e+02, atom= 339\n", + "Step= 790, Dmax= 1.3e-02 nm, Epot= -4.59251e+04 Fmax= 1.45658e+02, atom= 339\n", + "Step= 792, Dmax= 7.9e-03 nm, Epot= -4.59270e+04 Fmax= 3.54126e+01, atom= 626\n", + "Step= 793, Dmax= 9.5e-03 nm, Epot= -4.59287e+04 Fmax= 1.77841e+02, atom= 339\n", + "Step= 794, Dmax= 1.1e-02 nm, Epot= -4.59309e+04 Fmax= 8.54512e+01, atom= 339\n", + "Step= 796, Dmax= 6.8e-03 nm, Epot= -4.59321e+04 Fmax= 6.73159e+01, atom= 339\n", + "Step= 797, Dmax= 8.2e-03 nm, Epot= -4.59331e+04 Fmax= 1.21367e+02, atom= 339\n", + "Step= 798, Dmax= 9.8e-03 nm, Epot= -4.59343e+04 Fmax= 1.04717e+02, atom= 339\n", + "Step= 799, Dmax= 1.2e-02 nm, Epot= -4.59348e+04 Fmax= 1.65276e+02, atom= 339\n", + "Step= 800, Dmax= 1.4e-02 nm, Epot= -4.59360e+04 Fmax= 1.61438e+02, atom= 339\n", + "Step= 802, Dmax= 8.5e-03 nm, Epot= -4.59382e+04 Fmax= 3.35367e+01, atom= 626\n", + "Step= 803, Dmax= 1.0e-02 nm, Epot= -4.59403e+04 Fmax= 1.88881e+02, atom= 626\n", + "Step= 804, Dmax= 1.2e-02 nm, Epot= -4.59427e+04 Fmax= 9.43843e+01, atom= 339\n", + "Step= 806, Dmax= 7.3e-03 nm, Epot= -4.59439e+04 Fmax= 6.94536e+01, atom= 339\n", + "Step= 807, Dmax= 8.8e-03 nm, Epot= -4.59449e+04 Fmax= 1.32682e+02, atom= 339\n", + "Step= 808, Dmax= 1.1e-02 nm, Epot= -4.59463e+04 Fmax= 1.09795e+02, atom= 339\n", + "Step= 809, Dmax= 1.3e-02 nm, Epot= -4.59467e+04 Fmax= 1.79183e+02, atom= 339\n", + "Step= 810, Dmax= 1.5e-02 nm, Epot= -4.59480e+04 Fmax= 1.70905e+02, atom= 339\n", + "Step= 812, Dmax= 9.1e-03 nm, Epot= -4.59505e+04 Fmax= 3.74880e+01, atom= 626\n", + "Step= 813, Dmax= 1.1e-02 nm, Epot= -4.59524e+04 Fmax= 2.00786e+02, atom= 626\n", + "Step= 814, Dmax= 1.3e-02 nm, Epot= -4.59550e+04 Fmax= 1.02289e+02, atom= 339\n", + "Step= 816, Dmax= 7.9e-03 nm, Epot= -4.59563e+04 Fmax= 7.28154e+01, atom= 339\n", + "Step= 817, Dmax= 9.5e-03 nm, Epot= -4.59573e+04 Fmax= 1.43715e+02, atom= 339\n", + "Step= 818, Dmax= 1.1e-02 nm, Epot= -4.59588e+04 Fmax= 1.15034e+02, atom= 339\n", + "Step= 819, Dmax= 1.4e-02 nm, Epot= -4.59590e+04 Fmax= 1.94107e+02, atom= 339\n", + "Step= 820, Dmax= 1.6e-02 nm, Epot= -4.59605e+04 Fmax= 1.80866e+02, atom= 339\n", + "Step= 822, Dmax= 9.8e-03 nm, Epot= -4.59633e+04 Fmax= 4.16821e+01, atom= 626\n", + "Step= 823, Dmax= 1.2e-02 nm, Epot= -4.59649e+04 Fmax= 2.13495e+02, atom= 626\n", + "Step= 824, Dmax= 1.4e-02 nm, Epot= -4.59677e+04 Fmax= 1.10673e+02, atom= 339\n", + "Step= 826, Dmax= 8.5e-03 nm, Epot= -4.59692e+04 Fmax= 7.58230e+01, atom= 339\n", + "Step= 827, Dmax= 1.0e-02 nm, Epot= -4.59700e+04 Fmax= 1.56275e+02, atom= 339\n", + "Step= 828, Dmax= 1.2e-02 nm, Epot= -4.59718e+04 Fmax= 1.20715e+02, atom= 339\n", + "Step= 830, Dmax= 7.3e-03 nm, Epot= -4.59735e+04 Fmax= 4.24621e+01, atom= 339\n", + "Step= 831, Dmax= 8.8e-03 nm, Epot= -4.59752e+04 Fmax= 1.55357e+02, atom= 339\n", + "Step= 832, Dmax= 1.1e-02 nm, Epot= -4.59773e+04 Fmax= 8.19048e+01, atom= 339\n", + "Step= 833, Dmax= 1.3e-02 nm, Epot= -4.59774e+04 Fmax= 2.07308e+02, atom= 339\n", + "Step= 834, Dmax= 1.5e-02 nm, Epot= -4.59799e+04 Fmax= 1.31297e+02, atom= 339\n", + "Step= 836, Dmax= 9.1e-03 nm, Epot= -4.59817e+04 Fmax= 6.74730e+01, atom= 339\n", + "Step= 837, Dmax= 1.1e-02 nm, Epot= -4.59823e+04 Fmax= 1.86538e+02, atom= 339\n", + "Step= 838, Dmax= 1.3e-02 nm, Epot= -4.59847e+04 Fmax= 1.14235e+02, atom= 339\n", + "Step= 840, Dmax= 7.9e-03 nm, Epot= -4.59863e+04 Fmax= 5.96225e+01, atom= 339\n", + "Step= 841, Dmax= 9.4e-03 nm, Epot= -4.59874e+04 Fmax= 1.50472e+02, atom= 339\n", + "Step= 842, Dmax= 1.1e-02 nm, Epot= -4.59892e+04 Fmax= 1.00988e+02, atom= 339\n", + "Step= 844, Dmax= 6.8e-03 nm, Epot= -4.59907e+04 Fmax= 4.82523e+01, atom= 339\n", + "Step= 845, Dmax= 8.2e-03 nm, Epot= -4.59921e+04 Fmax= 1.38474e+02, atom= 339\n", + "Step= 846, Dmax= 9.8e-03 nm, Epot= -4.59939e+04 Fmax= 8.34365e+01, atom= 339\n", + "Step= 847, Dmax= 1.2e-02 nm, Epot= -4.59942e+04 Fmax= 1.80634e+02, atom= 339\n", + "Step= 848, Dmax= 1.4e-02 nm, Epot= -4.59962e+04 Fmax= 1.37406e+02, atom= 339\n", + "Step= 850, Dmax= 8.5e-03 nm, Epot= -4.59981e+04 Fmax= 4.80834e+01, atom= 626\n", + "Step= 851, Dmax= 1.0e-02 nm, Epot= -4.59992e+04 Fmax= 1.79239e+02, atom= 339\n", + "Step= 852, Dmax= 1.2e-02 nm, Epot= -4.60015e+04 Fmax= 9.23964e+01, atom= 339\n", + "Step= 854, Dmax= 7.3e-03 nm, Epot= -4.60028e+04 Fmax= 6.56046e+01, atom= 339\n", + "Step= 855, Dmax= 8.8e-03 nm, Epot= -4.60038e+04 Fmax= 1.30952e+02, atom= 339\n", + "Step= 856, Dmax= 1.1e-02 nm, Epot= -4.60053e+04 Fmax= 1.03950e+02, atom= 339\n", + "Step= 857, Dmax= 1.3e-02 nm, Epot= -4.60056e+04 Fmax= 1.76467e+02, atom= 339\n", + "Step= 858, Dmax= 1.5e-02 nm, Epot= -4.60069e+04 Fmax= 1.63622e+02, atom= 339\n", + "Step= 860, Dmax= 9.1e-03 nm, Epot= -4.60093e+04 Fmax= 3.73812e+01, atom= 626\n", + "Step= 861, Dmax= 1.1e-02 nm, Epot= -4.60108e+04 Fmax= 1.95469e+02, atom= 339\n", + "Step= 862, Dmax= 1.3e-02 nm, Epot= -4.60133e+04 Fmax= 9.79406e+01, atom= 339\n", + "Step= 864, Dmax= 7.9e-03 nm, Epot= -4.60145e+04 Fmax= 7.10330e+01, atom= 339\n", + "Step= 865, Dmax= 9.4e-03 nm, Epot= -4.60152e+04 Fmax= 1.38319e+02, atom= 339\n", + "Step= 866, Dmax= 1.1e-02 nm, Epot= -4.60166e+04 Fmax= 1.12971e+02, atom= 339\n", + "Step= 867, Dmax= 1.4e-02 nm, Epot= -4.60166e+04 Fmax= 1.86197e+02, atom= 339\n", + "Step= 868, Dmax= 1.6e-02 nm, Epot= -4.60178e+04 Fmax= 1.77816e+02, atom= 339\n", + "Step= 870, Dmax= 9.8e-03 nm, Epot= -4.60204e+04 Fmax= 3.77205e+01, atom= 626\n", + "Step= 871, Dmax= 1.2e-02 nm, Epot= -4.60216e+04 Fmax= 2.07593e+02, atom= 626\n", + "Step= 872, Dmax= 1.4e-02 nm, Epot= -4.60241e+04 Fmax= 1.06280e+02, atom= 339\n", + "Step= 874, Dmax= 8.4e-03 nm, Epot= -4.60253e+04 Fmax= 7.44738e+01, atom= 339\n", + "Step= 875, Dmax= 1.0e-02 nm, Epot= -4.60257e+04 Fmax= 1.50066e+02, atom= 339\n", + "Step= 876, Dmax= 1.2e-02 nm, Epot= -4.60271e+04 Fmax= 1.18824e+02, atom= 339\n", + "Step= 878, Dmax= 7.3e-03 nm, Epot= -4.60286e+04 Fmax= 3.98415e+01, atom= 339\n", + "Step= 879, Dmax= 8.8e-03 nm, Epot= -4.60296e+04 Fmax= 1.51006e+02, atom= 339\n", + "Step= 880, Dmax= 1.1e-02 nm, Epot= -4.60314e+04 Fmax= 7.89362e+01, atom= 339\n", + "Step= 882, Dmax= 6.3e-03 nm, Epot= -4.60324e+04 Fmax= 5.61341e+01, atom= 339\n", + "Step= 883, Dmax= 7.6e-03 nm, Epot= -4.60332e+04 Fmax= 1.10035e+02, atom= 339\n", + "Step= 884, Dmax= 9.1e-03 nm, Epot= -4.60343e+04 Fmax= 8.91024e+01, atom= 339\n", + "Step= 885, Dmax= 1.1e-02 nm, Epot= -4.60346e+04 Fmax= 1.48725e+02, atom= 339\n", + "Step= 886, Dmax= 1.3e-02 nm, Epot= -4.60357e+04 Fmax= 1.39380e+02, atom= 339\n", + "Step= 888, Dmax= 7.8e-03 nm, Epot= -4.60375e+04 Fmax= 3.12563e+01, atom= 626\n", + "Step= 889, Dmax= 9.4e-03 nm, Epot= -4.60387e+04 Fmax= 1.71736e+02, atom= 339\n", + "Step= 890, Dmax= 1.1e-02 nm, Epot= -4.60408e+04 Fmax= 7.72520e+01, atom= 339\n", + "Step= 892, Dmax= 6.8e-03 nm, Epot= -4.60417e+04 Fmax= 6.74849e+01, atom= 339\n", + "Step= 893, Dmax= 8.1e-03 nm, Epot= -4.60423e+04 Fmax= 1.09795e+02, atom= 339\n", + "Step= 894, Dmax= 9.8e-03 nm, Epot= -4.60432e+04 Fmax= 1.03174e+02, atom= 339\n", + "Step= 895, Dmax= 1.2e-02 nm, Epot= -4.60435e+04 Fmax= 1.50259e+02, atom= 339\n", + "Step= 896, Dmax= 1.4e-02 nm, Epot= -4.60442e+04 Fmax= 1.58043e+02, atom= 339\n", + "Step= 898, Dmax= 8.4e-03 nm, Epot= -4.60463e+04 Fmax= 2.61751e+01, atom= 626\n", + "Step= 899, Dmax= 1.0e-02 nm, Epot= -4.60478e+04 Fmax= 1.81278e+02, atom= 626\n", + "Step= 900, Dmax= 1.2e-02 nm, Epot= -4.60499e+04 Fmax= 8.68027e+01, atom= 339\n", + "Step= 902, Dmax= 7.3e-03 nm, Epot= -4.60508e+04 Fmax= 6.90929e+01, atom= 339\n", + "Step= 903, Dmax= 8.7e-03 nm, Epot= -4.60512e+04 Fmax= 1.20307e+02, atom= 339\n", + "Step= 904, Dmax= 1.0e-02 nm, Epot= -4.60522e+04 Fmax= 1.07849e+02, atom= 339\n", + "Step= 906, Dmax= 6.3e-03 nm, Epot= -4.60535e+04 Fmax= 2.74008e+01, atom= 339\n", + "Step= 907, Dmax= 7.6e-03 nm, Epot= -4.60546e+04 Fmax= 1.35223e+02, atom= 339\n", + "Step= 908, Dmax= 9.1e-03 nm, Epot= -4.60562e+04 Fmax= 6.11478e+01, atom= 339\n", + "Step= 910, Dmax= 5.4e-03 nm, Epot= -4.60570e+04 Fmax= 5.44143e+01, atom= 339\n", + "Step= 911, Dmax= 6.5e-03 nm, Epot= -4.60576e+04 Fmax= 8.66402e+01, atom= 339\n", + "Step= 912, Dmax= 7.8e-03 nm, Epot= -4.60583e+04 Fmax= 8.25002e+01, atom= 339\n", + "Step= 913, Dmax= 9.4e-03 nm, Epot= -4.60586e+04 Fmax= 1.19756e+02, atom= 339\n", + "Step= 914, Dmax= 1.1e-02 nm, Epot= -4.60592e+04 Fmax= 1.24849e+02, atom= 339\n", + "Step= 916, Dmax= 6.8e-03 nm, Epot= -4.60610e+04 Fmax= 2.10007e+01, atom= 626\n", + "Step= 917, Dmax= 8.1e-03 nm, Epot= -4.60619e+04 Fmax= 1.48160e+02, atom= 339\n", + "Step= 918, Dmax= 9.7e-03 nm, Epot= -4.60642e+04 Fmax= 6.43929e+01, atom= 339\n", + "Step= 920, Dmax= 5.8e-03 nm, Epot= -4.60650e+04 Fmax= 5.98242e+01, atom= 339\n", + "Step= 921, Dmax= 7.0e-03 nm, Epot= -4.60652e+04 Fmax= 9.92604e+01, atom= 1368\n", + "Step= 922, Dmax= 8.4e-03 nm, Epot= -4.60661e+04 Fmax= 8.97723e+01, atom= 1368\n", + "Step= 924, Dmax= 5.1e-03 nm, Epot= -4.60675e+04 Fmax= 2.15263e+01, atom= 1368\n", + "Step= 925, Dmax= 6.1e-03 nm, Epot= -4.60684e+04 Fmax= 1.15788e+02, atom= 1368\n", + "Step= 926, Dmax= 7.3e-03 nm, Epot= -4.60700e+04 Fmax= 4.81783e+01, atom= 1368\n", + "Step= 928, Dmax= 4.4e-03 nm, Epot= -4.60707e+04 Fmax= 4.94505e+01, atom= 1368\n", + "Step= 929, Dmax= 5.2e-03 nm, Epot= -4.60713e+04 Fmax= 6.82019e+01, atom= 1368\n", + "Step= 930, Dmax= 6.3e-03 nm, Epot= -4.60720e+04 Fmax= 7.24909e+01, atom= 1368\n", + "Step= 931, Dmax= 7.5e-03 nm, Epot= -4.60724e+04 Fmax= 9.72356e+01, atom= 1368\n", + "Step= 932, Dmax= 9.1e-03 nm, Epot= -4.60730e+04 Fmax= 1.04855e+02, atom= 1368\n", + "Step= 933, Dmax= 1.1e-02 nm, Epot= -4.60731e+04 Fmax= 1.41015e+02, atom= 1368\n", + "Step= 934, Dmax= 1.3e-02 nm, Epot= -4.60735e+04 Fmax= 1.49464e+02, atom= 1368\n", + "Step= 936, Dmax= 7.8e-03 nm, Epot= -4.60758e+04 Fmax= 1.99619e+01, atom= 1368\n", + "Step= 938, Dmax= 4.7e-03 nm, Epot= -4.60768e+04 Fmax= 8.99570e+01, atom= 1368\n", + "Step= 939, Dmax= 5.6e-03 nm, Epot= -4.60779e+04 Fmax= 3.81441e+01, atom= 1368\n", + "Step= 940, Dmax= 6.8e-03 nm, Epot= -4.60781e+04 Fmax= 1.09635e+02, atom= 1368\n", + "Step= 941, Dmax= 8.1e-03 nm, Epot= -4.60794e+04 Fmax= 6.98445e+01, atom= 1368\n", + "Step= 943, Dmax= 4.9e-03 nm, Epot= -4.60803e+04 Fmax= 3.94161e+01, atom= 1368\n", + "Step= 944, Dmax= 5.8e-03 nm, Epot= -4.60807e+04 Fmax= 9.22727e+01, atom= 1368\n", + "Step= 945, Dmax= 7.0e-03 nm, Epot= -4.60817e+04 Fmax= 6.52531e+01, atom= 1368\n", + "Step= 947, Dmax= 4.2e-03 nm, Epot= -4.60826e+04 Fmax= 2.73306e+01, atom= 1368\n", + "Step= 948, Dmax= 5.0e-03 nm, Epot= -4.60831e+04 Fmax= 8.60369e+01, atom= 1026\n", + "Step= 949, Dmax= 6.1e-03 nm, Epot= -4.60843e+04 Fmax= 5.11679e+01, atom= 1026\n", + "Step= 951, Dmax= 3.6e-03 nm, Epot= -4.60850e+04 Fmax= 3.00145e+01, atom= 1026\n", + "Step= 952, Dmax= 4.4e-03 nm, Epot= -4.60856e+04 Fmax= 6.71428e+01, atom= 1026\n", + "Step= 953, Dmax= 5.2e-03 nm, Epot= -4.60865e+04 Fmax= 5.07159e+01, atom= 1026\n", + "Step= 954, Dmax= 6.3e-03 nm, Epot= -4.60867e+04 Fmax= 8.89054e+01, atom= 1026\n", + "Step= 955, Dmax= 7.5e-03 nm, Epot= -4.60875e+04 Fmax= 8.11168e+01, atom= 1026\n", + "Step= 957, Dmax= 4.5e-03 nm, Epot= -4.60886e+04 Fmax= 2.18573e+01, atom= 1026\n", + "Step= 958, Dmax= 5.4e-03 nm, Epot= -4.60895e+04 Fmax= 1.04464e+02, atom= 1026\n", + "Step= 959, Dmax= 6.5e-03 nm, Epot= -4.60908e+04 Fmax= 4.48000e+01, atom= 1026\n", + "Step= 961, Dmax= 3.9e-03 nm, Epot= -4.60914e+04 Fmax= 4.28859e+01, atom= 1026\n", + "Step= 962, Dmax= 4.7e-03 nm, Epot= -4.60920e+04 Fmax= 6.15801e+01, atom= 1026\n", + "Step= 963, Dmax= 5.6e-03 nm, Epot= -4.60926e+04 Fmax= 6.56971e+01, atom= 1026\n", + "Step= 964, Dmax= 6.7e-03 nm, Epot= -4.60931e+04 Fmax= 8.46946e+01, atom= 1026\n", + "Step= 965, Dmax= 8.1e-03 nm, Epot= -4.60936e+04 Fmax= 9.90914e+01, atom= 1026\n", + "Step= 966, Dmax= 9.7e-03 nm, Epot= -4.60939e+04 Fmax= 1.17320e+02, atom= 1026\n", + "Step= 967, Dmax= 1.2e-02 nm, Epot= -4.60941e+04 Fmax= 1.46918e+02, atom= 1026\n", + "Step= 968, Dmax= 1.4e-02 nm, Epot= -4.60942e+04 Fmax= 1.63409e+02, atom= 1026\n", + "Step= 970, Dmax= 8.4e-03 nm, Epot= -4.60967e+04 Fmax= 1.96308e+01, atom= 4826\n", + "Step= 972, Dmax= 5.0e-03 nm, Epot= -4.60977e+04 Fmax= 8.77423e+01, atom= 1026\n", + "Step= 973, Dmax= 6.0e-03 nm, Epot= -4.60987e+04 Fmax= 5.22804e+01, atom= 1026\n", + "Step= 974, Dmax= 7.3e-03 nm, Epot= -4.60988e+04 Fmax= 1.06596e+02, atom= 1026\n", + "Step= 975, Dmax= 8.7e-03 nm, Epot= -4.60997e+04 Fmax= 8.86450e+01, atom= 1026\n", + "Step= 977, Dmax= 5.2e-03 nm, Epot= -4.61008e+04 Fmax= 2.98101e+01, atom= 1026\n", + "Step= 978, Dmax= 6.3e-03 nm, Epot= -4.61012e+04 Fmax= 1.15733e+02, atom= 1026\n", + "Step= 979, Dmax= 7.5e-03 nm, Epot= -4.61025e+04 Fmax= 5.60872e+01, atom= 1026\n", + "Step= 981, Dmax= 4.5e-03 nm, Epot= -4.61031e+04 Fmax= 4.45764e+01, atom= 1026\n", + "Step= 982, Dmax= 5.4e-03 nm, Epot= -4.61036e+04 Fmax= 7.54621e+01, atom= 1026\n", + "Step= 983, Dmax= 6.5e-03 nm, Epot= -4.61042e+04 Fmax= 7.08865e+01, atom= 1026\n", + "Step= 984, Dmax= 7.8e-03 nm, Epot= -4.61046e+04 Fmax= 1.01943e+02, atom= 1026\n", + "Step= 985, Dmax= 9.4e-03 nm, Epot= -4.61051e+04 Fmax= 1.09669e+02, atom= 1026\n", + "Step= 986, Dmax= 1.1e-02 nm, Epot= -4.61051e+04 Fmax= 1.39034e+02, atom= 1026\n", + "Step= 987, Dmax= 1.3e-02 nm, Epot= -4.61053e+04 Fmax= 1.66041e+02, atom= 1026\n", + "Step= 989, Dmax= 8.1e-03 nm, Epot= -4.61075e+04 Fmax= 2.46161e+01, atom= 4336\n", + "Step= 990, Dmax= 9.7e-03 nm, Epot= -4.61084e+04 Fmax= 1.87621e+02, atom= 1026\n", + "Step= 991, Dmax= 1.2e-02 nm, Epot= -4.61101e+04 Fmax= 8.92817e+01, atom= 1026\n", + "Step= 993, Dmax= 7.0e-03 nm, Epot= -4.61108e+04 Fmax= 6.53803e+01, atom= 1026\n", + "Step= 994, Dmax= 8.4e-03 nm, Epot= -4.61110e+04 Fmax= 1.19211e+02, atom= 1026\n", + "Step= 995, Dmax= 1.0e-02 nm, Epot= -4.61118e+04 Fmax= 1.05027e+02, atom= 1026\n", + "Step= 997, Dmax= 6.0e-03 nm, Epot= -4.61127e+04 Fmax= 3.14732e+01, atom= 1026\n", + "Step= 998, Dmax= 7.2e-03 nm, Epot= -4.61132e+04 Fmax= 1.38389e+02, atom= 1026\n", + "Step= 999, Dmax= 8.7e-03 nm, Epot= -4.61144e+04 Fmax= 6.15178e+01, atom= 1026\n", + "Step= 1000, Dmax= 1.0e-02 nm, Epot= -4.61141e+04 Fmax= 1.83454e+02, atom= 1026\n", "Energy minimization reached the maximum number of steps before the forces\n", "reached the requested precision Fmax < 10.\n", "\n", "writing lowest energy coordinates.\n", "\n", - "Back Off! I just backed up em.pdb to ./#em.pdb.11#\n", - "\n", "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", - "Potential Energy = -4.6071258e+04\n", - "Maximum force = 3.6144512e+01 on atom 191\n", - "Norm of force = 2.4094036e+00\n", + "Potential Energy = -4.6114367e+04\n", + "Maximum force = 6.1517822e+01 on atom 1026\n", + "Norm of force = 3.0288026e+00\n", "\n", - "GROMACS reminds you: \"You see it through a charmed medium: you can not discern that the gilding is slime and the silk draperies cobwebs; that the marble is sordid slate, and the polished woods mere refuse chips and scale bark.\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", + "GROMACS reminds you: \"In the End Science Comes Down to Praying\" (P. v.d. Berg)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -1525,13 +1520,9 @@ "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top\n", "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.11#\n", "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.11#\n", - "\n", - "GROMACS reminds you: \"You see it through a charmed medium: you can not discern that the gilding is slime and the silk draperies cobwebs; that the marble is sordid slate, and the polished woods mere refuse chips and scale bark.\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", + "GROMACS reminds you: \"In the End Science Comes Down to Praying\" (P. v.d. Berg)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1547,7 +1538,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1881604097\n", + "Setting the LD random seed to -2343429\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -1623,7 +1614,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 10 to 50, rlist from 1.107 to 1.268\n", + "Changing nstlist from 10 to 50, rlist from 1.108 to 1.274\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -1634,21 +1625,22 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "100000 steps, 1000.0 ps (continuing from step 100000, 1000.0 ps).\n", + "100000 steps, 1000.0 ps.\n", "\n", + "Step 0 Warning: pressure scaling more than 1%, mu: 0.98589 0.98589 0.98589\n", + "step 0\n", + "Step 50 Warning: pressure scaling more than 1%, mu: 1.02318 1.02318 1.02318\n", + "step 100, remaining wall clock time: 39 s \n", + "Step 150 Warning: pressure scaling more than 1%, mu: 1.0125 1.0125 1.0125\n", + "step 99900, remaining wall clock time: 0 s 700, remaining wall clock time: 38 s \n", "Writing final coordinates.\n", - "\n", - "Back Off! I just backed up md.pdb to ./#md.pdb.11#\n", "step 100000, remaining wall clock time: 0 s \n", - "NOTE: 42 % of the run time was spent in pair search,\n", - " you might want to increase nstlist (this has no effect on accuracy)\n", - "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 0.100 0.025 398.4\n", + " Time: 127.012 31.753 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 34.436 0.697\n", + "Performance: 2721.028 0.009\n", "\n", - "GROMACS reminds you: \"I originally implemented PME to prove that you didn't need it...\" (Erik Lindahl)\n", + "GROMACS reminds you: \"The Path Of the Righteous Man is Beset On All Sides With the Iniquities Of the Selfish and the Tyranny Of Evil Men.\" (Pulp Fiction)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -1689,6 +1681,7 @@ "mdpow.equil : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.gro').\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 't', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 't']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -1704,14 +1697,10 @@ "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -t /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.cpt\n", "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.10#\n", "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "Last frame -1 time 1000.000 \n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.9#\n", - "\n", - "GROMACS reminds you: \"I originally implemented PME to prove that you didn't need it...\" (Erik Lindahl)\n", + "GROMACS reminds you: \"The Path Of the Righteous Man is Beset On All Sides With the Iniquities Of the Selfish and the Tyranny Of Evil Men.\" (Pulp Fiction)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1736,7 +1725,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -269549605\n", + "Setting the LD random seed to -100958209\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -1779,21 +1768,16 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "500000 steps, 10000.0 ps (continuing from step 500000, 10000.0 ps).\n", - "\n", + "500000 steps, 10000.0 ps.\n", + "step 499900, remaining wall clock time: 0 s 443700, remaining wall clock time: 26 s 493000, remaining wall clock time: 3 s \n", "Writing final coordinates.\n", - "\n", - "Back Off! I just backed up md.pdb to ./#md.pdb.9#\n", "step 500000, remaining wall clock time: 0 s \n", - "NOTE: 11 % of the run time was spent in pair search,\n", - " you might want to increase nstlist (this has no effect on accuracy)\n", - "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 0.054 0.014 397.1\n", + " Time: 942.251 235.563 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 126.362 0.190\n", + "Performance: 3667.817 0.007\n", "\n", - "GROMACS reminds you: \"Philosophy of science is about as useful to scientists as ornithology is to birds.\" (Richard Feynman)\n", + "GROMACS reminds you: \"Inventions have long since reached their limit, and I see no hope for further development.\" (Julius Sextus Frontinus, 1st century A.D.)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -1811,7 +1795,7 @@ ], "source": [ "sim.MD(\n", - " runtime=10e3, qscript=[\"local.sh\"], dt=0.02\n", + " runtime=1e4, qscript=[\"local.sh\"], dt=0.02\n", ")\n", "\n", "r = gromacs.run.MDrunner(\n", @@ -1822,26 +1806,13 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 10, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Warning on use of the timeseries module: If the inherent timescales of the system are long compared to those being analyzed, this statistical inefficiency may be an underestimate. The estimate presumes the use of many statistically independent samples. Tests should be performed to assess whether this condition is satisfied. Be cautious in the interpretation of the data.\n", - "\n", - "****** PyMBAR will use 64-bit JAX! *******\n", - "* JAX is currently set to 32-bit bitsize *\n", - "* which is its default. *\n", - "* *\n", - "* PyMBAR requires 64-bit mode and WILL *\n", - "* enable JAX's 64-bit mode when called. *\n", - "* *\n", - "* This MAY cause problems with other *\n", - "* Uses of JAX in the same code. *\n", - "******************************************\n", - "\n", "mdpow.fep : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT/md.gro').\n", "/home/awsm/MDPOW/mdpow/fep.py:596: UserWarning: Directory 'FEP/water' already exists --- will overwrite existing files.\n", " warnings.warn(wmsg)\n", @@ -1851,7 +1822,7 @@ "mdpow.fep : INFO Using setup directories under 'FEP/water': {'coulomb': 'FEP/water/Coulomb', 'vdw': 'FEP/water/VDW'}\n", "mdpow.fep : INFO Default checkpoint file is '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Ghyd.fep'\n", "mdpow.fep : INFO Preparing coulomb for lambda=0\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", @@ -1883,10 +1854,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -1894,17 +1861,13 @@ " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n", "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Pain is inevitable. Suffering is optional.\" (Haruki Murakami)\n", + "GROMACS reminds you: \"What If None Of Your Dreams Come True ?\" (E. Costello)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1913,11 +1876,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing coulomb for lambda=0.25\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -1947,26 +1911,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -30909756\n", + "Setting the LD random seed to -1276686385\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -1986,7 +1944,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 15 Mb of data\n" + "This run will generate roughly 2 Mb of data\n" ] }, { @@ -1995,13 +1953,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Pain is inevitable. Suffering is optional.\" (Haruki Murakami)\n", + "GROMACS reminds you: \"Not to get technical... but according to chemistry, alcohol is a solution.\" (Anonymous)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2010,11 +1966,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing coulomb for lambda=0.5\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2044,26 +2001,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -154140945\n", + "Setting the LD random seed to -313278573\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2083,7 +2034,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 15 Mb of data\n" + "This run will generate roughly 2 Mb of data\n" ] }, { @@ -2092,13 +2043,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Wait a Minute, aren't You.... ? (gunshots) Yeah.\" (Bodycount)\n", + "GROMACS reminds you: \"Not to get technical... but according to chemistry, alcohol is a solution.\" (Anonymous)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2107,11 +2056,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing coulomb for lambda=0.75\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2141,26 +2091,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1612087323\n", + "Setting the LD random seed to -18777225\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2180,7 +2124,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 15 Mb of data\n" + "This run will generate roughly 2 Mb of data\n" ] }, { @@ -2189,13 +2133,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Wait a Minute, aren't You.... ? (gunshots) Yeah.\" (Bodycount)\n", + "GROMACS reminds you: \"In science, truth always wins.\" (Max Perutz)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2204,11 +2146,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing coulomb for lambda=1\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2238,26 +2181,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -20971547\n", + "Setting the LD random seed to -1187233801\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2277,7 +2214,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 15 Mb of data\n" + "This run will generate roughly 2 Mb of data\n" ] }, { @@ -2286,13 +2223,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"I Quit My Job Blowing Leaves\" (Beck)\n", + "GROMACS reminds you: \"Your Bones Got a Little Machine\" (Pixies)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2301,13 +2236,14 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", "mdpow.fep : INFO [coulomb] Wrote array job scripts [None]\n", "mdpow.fep : INFO Preparing vdw for lambda=0\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2337,26 +2273,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -71374085\n", + "Setting the LD random seed to 2062417135\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2376,7 +2306,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 15 Mb of data\n" + "This run will generate roughly 2 Mb of data\n" ] }, { @@ -2385,13 +2315,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"I Quit My Job Blowing Leaves\" (Beck)\n", + "GROMACS reminds you: \"Your Bones Got a Little Machine\" (Pixies)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2400,11 +2328,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.05\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2434,26 +2363,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1173802941\n", + "Setting the LD random seed to -1225019537\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2473,7 +2396,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -2482,13 +2405,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "GROMACS reminds you: \"Naive you are if you believe life favours those who aren't naive.\" (Piet Hein)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2497,11 +2418,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.1\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2531,26 +2453,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1411402275\n", + "Setting the LD random seed to 1203762038\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2570,7 +2486,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -2579,13 +2495,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "GROMACS reminds you: \"Naive you are if you believe life favours those who aren't naive.\" (Piet Hein)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2594,11 +2508,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.2\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2628,26 +2543,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1678026753\n", + "Setting the LD random seed to -369033\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2667,7 +2576,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -2676,13 +2585,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Like other defaulters, I like to lay half the blame on ill-fortune and adverse circumstances\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", + "GROMACS reminds you: \"Shake Yourself\" (YES)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2691,11 +2598,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.3\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2725,26 +2633,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -963675284\n", + "Setting the LD random seed to 1973943263\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2764,7 +2666,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -2773,13 +2675,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"GROMACS First : Making MD Great Again\" (Vedran Miletic)\n", + "GROMACS reminds you: \"Shake Yourself\" (YES)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2788,11 +2688,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.4\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2822,26 +2723,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -375586905\n", + "Setting the LD random seed to -118815233\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2861,7 +2756,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -2870,13 +2765,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"GROMACS First : Making MD Great Again\" (Vedran Miletic)\n", + "GROMACS reminds you: \"Science, my lad, is made up of mistakes, but they are mistakes which it is useful to make, because they lead little by little to the truth.\" (Jules Verne)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2885,11 +2778,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.5\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2919,26 +2813,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1658150910\n", + "Setting the LD random seed to -1100921521\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2958,7 +2846,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -2967,13 +2855,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"C has the power of assembly language and the convenience of... assembly language.\" (Dennis Ritchie)\n", + "GROMACS reminds you: \"You Can Always Go On Ricky Lake\" (Offspring)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2982,11 +2868,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.6\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3016,26 +2903,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -102768749\n", + "Setting the LD random seed to -1431325972\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3055,7 +2936,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3064,13 +2945,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"C has the power of assembly language and the convenience of... assembly language.\" (Dennis Ritchie)\n", + "GROMACS reminds you: \"You Can Always Go On Ricky Lake\" (Offspring)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3079,11 +2958,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.65\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3113,26 +2993,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1126270785\n", + "Setting the LD random seed to 522582511\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3152,7 +3026,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3161,13 +3035,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"I Have a Bad Case Of Purple Diarrhea\" (Urban Dance Squad)\n", + "GROMACS reminds you: \"As Always Your Logic Is Impeccable\" (Tuvok)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3176,11 +3048,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.7\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3210,26 +3083,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -265217\n", + "Setting the LD random seed to -1291878529\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3249,7 +3116,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3258,13 +3125,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"I Have a Bad Case Of Purple Diarrhea\" (Urban Dance Squad)\n", + "GROMACS reminds you: \"As Always Your Logic Is Impeccable\" (Tuvok)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3273,11 +3138,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.75\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3307,26 +3173,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 2077204442\n", + "Setting the LD random seed to 1568472927\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3346,7 +3206,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3355,13 +3215,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", + "GROMACS reminds you: \"Science Won't Change You\" (The Talking Heads)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3370,11 +3228,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.8\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3404,26 +3263,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -170917891\n", + "Setting the LD random seed to -35946561\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3443,7 +3296,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3452,13 +3305,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", + "GROMACS reminds you: \"Computer system analysis is like child-rearing; you can do grievous damage, but you cannot ensure success.\" (Tom DeMarcho)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3467,11 +3318,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.85\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3501,26 +3353,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1128333313\n", + "Setting the LD random seed to -17572231\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3540,7 +3386,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3549,13 +3395,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"Not everyone is capable of madness; and of those lucky enough to be capable, not many have the courage for it.\" (August Strindberg)\n", + "GROMACS reminds you: \"Computer system analysis is like child-rearing; you can do grievous damage, but you cannot ensure success.\" (Tom DeMarcho)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3564,11 +3408,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.9\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3598,26 +3443,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -143274449\n", + "Setting the LD random seed to 1806893055\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3637,7 +3476,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3646,13 +3485,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"A scientific truth does not triumph by convincing its opponents and making them see the light, but rather because its opponents eventually die and a new generation grows up that is familiar with it.\" (Max Planck)\n", + "GROMACS reminds you: \"The historical meaning of QM/MM: Quanto Mangi, Mamma Mia!\" (Attilio Vittorio Vargiu, at BioExcel 2022 Summer School in Sardinia)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3661,11 +3498,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=0.95\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3695,26 +3533,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1994323699\n", + "Setting the LD random seed to -1083769157\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3734,7 +3566,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3743,13 +3575,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"A scientific truth does not triumph by convincing its opponents and making them see the light, but rather because its opponents eventually die and a new generation grows up that is familiar with it.\" (Max Planck)\n", + "GROMACS reminds you: \"The historical meaning of QM/MM: Quanto Mangi, Mamma Mia!\" (Attilio Vittorio Vargiu, at BioExcel 2022 Summer School in Sardinia)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3758,11 +3588,12 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "mdpow.fep : INFO Preparing vdw for lambda=1\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3792,26 +3623,20 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n", - "\n", - "Back Off! I just backed up processed.top to ./#processed.top.1#\n" + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1484915985\n", + "Setting the LD random seed to -570441874\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3831,7 +3656,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3840,13 +3665,11 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", - "\n", - "GROMACS reminds you: \"It always takes longer than you think even when you take Hofstadter's Law into account.\" (Hofstadter's Law)\n", + "GROMACS reminds you: \"Beware of bugs in the above code; I have only proved it correct, not tried it.\" (Donald Knuth)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3855,7 +3678,7 @@ "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] output tpr = 'md.tpr'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] All files set up for a run time of 5000 ps (dt=0.02, nsteps=250000)\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", "mdpow.fep : INFO [vdw] Wrote array job scripts [None]\n", "mdpow.fep : INFO Saved state information to '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Ghyd.fep'; reload later with G = Ghyd(filename='/home/awsm/MDPOW/doc/examples/martini/FEP/water/Ghyd.fep').\n", @@ -3866,7 +3689,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -170164757\n", + "Setting the LD random seed to -311828649\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3886,7 +3709,7 @@ "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 17 Mb of data\n" + "This run will generate roughly 3 Mb of data\n" ] }, { @@ -3905,7 +3728,7 @@ " 'sc_alpha': 0.5,\n", " 'sc_power': 1,\n", " 'sc_sigma': 0.3,\n", - " 'separate-dhdl-file': 'yes',\n", + " 'separate-dhdl-file': 'no',\n", " 'ref_t': 300.0,\n", " 'gen_temp': 300.0,\n", " 'free_energy': 'yes',\n", @@ -3916,7 +3739,7 @@ " 'calc_lambda_neighbors': -1}" ] }, - "execution_count": 8, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } @@ -3925,37 +3748,29 @@ "import mdpow.fep\n", "\n", "gwat = mdpow.fep.Ghyd(simulation=sim, runtime=1e+3, mdp=str(RUN_FILE.absolute()))\n", - "gwat.setup(dt=0.02, edr=False)\n", + "gwat.setup(dt=0.02)\n", "\n", "# run multiple simulations on cluster" ] }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 11, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", - "\n", - "Back Off! I just backed up md.log to ./#md.log.1#\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", "\n", @@ -3967,35 +3782,27 @@ "Using 1 MPI thread\n", "Using 4 OpenMP threads \n", "\n", - "\n", - "Back Off! I just backed up md.xtc to ./#md.xtc.1#\n", - "\n", - "Back Off! I just backed up md.trr to ./#md.trr.1#\n", - "\n", - "Back Off! I just backed up md.edr to ./#md.edr.1#\n", - "\n", - "Back Off! I just backed up md.xvg to ./#md.xvg.1#\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 705.172 176.293 400.0\n", + " Time: 112.406 28.102 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2450.475 0.010\n", + "Performance: 3074.618 0.008\n", "\n", - "GROMACS reminds you: \"You always pass failure on the way to success.\" (Mickey Rooney)\n", + "GROMACS reminds you: \"Take Dehydrated Water On Your Desert Trips\" (Space Quest III)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4009,26 +3816,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 638.689 159.672 400.0\n", + " Time: 103.522 25.881 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2705.554 0.009\n", + "Performance: 3338.469 0.007\n", "\n", - "GROMACS reminds you: \"The first 90% of the code accounts for the first 90% of the development time. The remaining 10% of the code accounts for the other 90% of the development time.\" (Tom Cargill)\n", + "GROMACS reminds you: \"If everything seems under control, you're just not going fast enough.\" (Mario Andretti)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4042,26 +3849,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 661.083 165.271 400.0\n", + " Time: 111.958 27.989 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2613.900 0.009\n", + "Performance: 3086.935 0.008\n", "\n", - "GROMACS reminds you: \"In science it often happens that scientists say, 'You know that's a really good argument; my position is mistaken,' and then they would actually change their minds and you never hear that old view from them again. They really do it. It doesn't happen as often as it should, because scientists are human and change is sometimes painful. But it happens every day. I cannot recall the last time something like that happened in politics or religion.\" (Carl Sagan)\n", + "GROMACS reminds you: \"If all it takes to motivate you is a fancy picture and quote, you probably have a very easy job. The type of job computers will soon be doing.\" (Anonymous)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4075,26 +3882,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 637.299 159.325 400.0\n", + " Time: 91.919 22.980 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2711.452 0.009\n", + "Performance: 3759.912 0.006\n", "\n", - "GROMACS reminds you: \"With a Little Penknife\" (Nick Cave)\n", + "GROMACS reminds you: \"We're having an information explosion, among others, and it's certainly obvious that information is of no use unless it's available.\" (Sister Mary Kenneth Keller)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4108,26 +3915,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s 6400, remaining wall clock time: 126 s , remaining wall clock time: 71 s 168000, remaining wall clock time: 54 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s 900, remaining wall clock time: 20 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 662.486 165.622 400.0\n", + " Time: 109.086 27.272 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2608.366 0.009\n", + "Performance: 3168.202 0.008\n", "\n", - "GROMACS reminds you: \"Computer system analysis is like child-rearing; you can do grievous damage, but you cannot ensure success.\" (Tom DeMarcho)\n", + "GROMACS reminds you: \"I used to be blond and stupid, but now I dyed it black\" (Miss Li)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4141,26 +3948,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s 10200, remaining wall clock time: 20 s , remaining wall clock time: 19 s 24900, remaining wall clock time: 14 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 1004.487 251.122 400.0\n", + " Time: 106.914 26.729 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 1720.288 0.014\n", + "Performance: 3232.568 0.007\n", "\n", - "GROMACS reminds you: \"Torture numbers, and they'll confess to anything.\" (Greg Easterbrook)\n", + "GROMACS reminds you: \"Get Down In 3D\" (George Clinton)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4174,26 +3981,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s remaining wall clock time: 22 s 19900, remaining wall clock time: 15 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 723.325 180.831 400.0\n", + " Time: 121.145 30.286 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2388.977 0.010\n", + "Performance: 2852.835 0.008\n", "\n", - "GROMACS reminds you: \"UNIX is basically a simple operating system. It just takes a genius to understand its simplicity.\" (Dennis Ritchie)\n", + "GROMACS reminds you: \"Come on boys, Let's push it hard\" (P.J. Harvey)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4207,26 +4014,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s 9800, remaining wall clock time: 105 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 844.038 211.009 400.0\n", + " Time: 173.225 43.306 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2047.310 0.012\n", + "Performance: 1995.128 0.012\n", "\n", - "GROMACS reminds you: \"By denying scientific principles, one may maintain any paradox.\" (Galileo Galilei)\n", + "GROMACS reminds you: \"I can't help but think the model is ungrateful for all that nice data I gave it. Jerk.\" (Kate Stafford)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4240,26 +4047,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s 140200, remaining wall clock time: 105 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 1036.599 259.150 400.0\n", + " Time: 133.766 33.442 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 1666.996 0.014\n", + "Performance: 2583.656 0.009\n", "\n", - "GROMACS reminds you: \"What's the point, yo, what's the spread?\" (Red Hot Chili Peppers)\n", + "GROMACS reminds you: \"Don't waste pure thoughts on dirty enzymes.\" (Efraim Racker)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4273,26 +4080,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 992.378 248.095 400.0\n", + " Time: 145.685 36.421 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 1741.278 0.014\n", + "Performance: 2372.278 0.010\n", "\n", - "GROMACS reminds you: \"Being Great is Not So Good\" (Red Hot Chili Peppers)\n", + "GROMACS reminds you: \"Here's something fun to do: Next time you approach a conversation say 'I want to talk to someone technical... Oh! There's a woman!' and walk straight over to her.\" (Patty Lopez)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4306,26 +4113,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 946.990 236.748 400.0\n", + " Time: 119.297 29.824 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 1824.735 0.013\n", + "Performance: 2897.015 0.008\n", "\n", - "GROMACS reminds you: \"We must be clear that when it comes to atoms, language can be used only as in poetry. \" (Niels Bohr)\n", + "GROMACS reminds you: \"It's Not Dark Yet, But It's Getting There\" (Bob Dylan)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4339,26 +4146,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 1081.532 270.383 400.0\n", + " Time: 127.291 31.823 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 1597.740 0.015\n", + "Performance: 2715.098 0.009\n", "\n", - "GROMACS reminds you: \"Occams Razor is the scientific principle that, all things being equal, the simplest explanation is always the dog ate my homework.\" (Greg Tamblyn)\n", + "GROMACS reminds you: \"Science is the record of dead religions.\" (Oscar Wilde)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4372,26 +4179,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s 139100, remaining wall clock time: 276 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 1634.983 408.746 400.0\n", + " Time: 135.754 33.938 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 1056.896 0.023\n", + "Performance: 2545.836 0.009\n", "\n", - "GROMACS reminds you: \"Facts are stubborn things, but statistics are more pliable.\" (Laurence Peter)\n", + "GROMACS reminds you: \"Everybody Wants to Be Naked and Famous\" (Tricky)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4405,26 +4212,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s remaining wall clock time: 199 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 801.529 200.382 400.0\n", + " Time: 139.214 34.804 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2155.887 0.011\n", + "Performance: 2482.552 0.010\n", "\n", - "GROMACS reminds you: \"I'm Looking for a New Simulation\" (Stone Temple Pilots)\n", + "GROMACS reminds you: \"You see it through a charmed medium: you can not discern that the gilding is slime and the silk draperies cobwebs; that the marble is sordid slate, and the polished woods mere refuse chips and scale bark.\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4438,26 +4245,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 675.882 168.971 400.0\n", + " Time: 130.245 32.561 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2556.668 0.009\n", + "Performance: 2653.511 0.009\n", "\n", - "GROMACS reminds you: \"It's Because Of the Metric System\" (Pulp Fiction)\n", + "GROMACS reminds you: \"To survive science you have to become science.\" (Gerrit Groenhof)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4471,26 +4278,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s , remaining wall clock time: 21 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 664.554 166.139 400.0\n", + " Time: 133.221 33.305 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2600.249 0.009\n", + "Performance: 2594.232 0.009\n", "\n", - "GROMACS reminds you: \"Research ! A mere excuse for idleness; it has never achieved, and will never achieve any results of the slightest value.\" (Benjamin Jowett, British theologian, 1817-93)\n", + "GROMACS reminds you: \"Your Proposal is Accepted\" (Men In Black)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4504,26 +4311,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 675.300 168.825 400.0\n", + " Time: 132.336 33.084 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2558.871 0.009\n", + "Performance: 2611.583 0.009\n", "\n", - "GROMACS reminds you: \"There was no preconception on what to do\" (Daft Punk)\n", + "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4537,26 +4344,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s 4500, remaining wall clock time: 101 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 683.395 170.849 400.0\n", + " Time: 118.261 29.565 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2528.560 0.009\n", + "Performance: 2922.399 0.008\n", "\n", - "GROMACS reminds you: \"The easiest way to scale well is to have bad single-core performance\" (Blind Freddie)\n", + "GROMACS reminds you: \"Strength is just an accident arising from the weakness of others\" (Joseph Conrad)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4570,26 +4377,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s 5000, remaining wall clock time: 126 s , remaining wall clock time: 136 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s 39500, remaining wall clock time: 10 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 683.647 170.912 400.0\n", + " Time: 187.262 46.815 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2527.629 0.009\n", + "Performance: 1845.580 0.013\n", "\n", - "GROMACS reminds you: \"Mathematics is like love; a simple idea, but it can get complicated.\" (Anonymous)\n", + "GROMACS reminds you: \"Check Your Input\" (D. Van Der Spoel)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4603,26 +4410,26 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s 000, remaining wall clock time: 30 s 13200, remaining wall clock time: 22 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 658.028 164.507 400.0\n", + " Time: 137.558 34.390 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2626.036 0.009\n", + "Performance: 2512.442 0.010\n", "\n", - "GROMACS reminds you: \"The most exciting phrase to hear in science, the one that heralds new discoveries, is not \"Eureka\" but \"That's funny...\".\" (Isaac Asimov)\n", + "GROMACS reminds you: \"When It Starts to Start It'll Never Stop\" (Magnapop)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", @@ -4636,16 +4443,16 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "250000 steps, 5000.0 ps.\n", - "step 249900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps.\n", + "step 49900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", - "step 250000, remaining wall clock time: 0 s \n", + "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 657.966 164.492 400.0\n", + " Time: 133.675 33.419 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2626.283 0.009\n", + "Performance: 2585.423 0.009\n", "\n", - "GROMACS reminds you: \"I see they found out the universe is 80 million years older than we thought. It's also been lying about its weight.\" (Bill Maher)\n", + "GROMACS reminds you: \"Perfect is the enemy of good.\" (Voltaire)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -4654,1403 +4461,1871 @@ "source": [ "for dir_ in gwat.fep_dirs():\n", " r = gromacs.run.MDrunner(\n", - " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=\"md.xvg\"\n", + " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=True\n", " )\n", " r.run() # runs mdrun in the python shell" ] }, { "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/water] Finding dgdl xvg files, reading with stride=1 permissive=False.\n", - "mdpow.fep : INFO Analysis stride is 1.\n", - "mdpow.fep : INFO Analyzing stored data.\n", - "mdpow.fep : INFO [BENZ coulomb] Computing averages and errors for 5 lambda values.\n", - "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", - "mdpow.fep : INFO [BENZ vdw] Computing averages and errors for 16 lambda values.\n", - "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", - "mdpow.fep : INFO DeltaG0 = -(DeltaG_coul + DeltaG_vdw)\n", - "mdpow.fep : INFO [BENZ] Water solvation free energy (coulomb) -34014.8 (4.01) kJ/mol\n", - "mdpow.fep : INFO [BENZ] Water solvation free energy (vdw) -34012 (2.23) kJ/mol\n", - "mdpow.fep : INFO [BENZ] Water solvation free energy (Gibbs) 68026.8 (4.59) kJ/mol\n" - ] - }, - { - "data": { - "image/png": "iVBORw0KGgoAAAANSUhEUgAAAmgAAAHhCAYAAADauELEAAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjcuMiwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy8pXeV/AAAACXBIWXMAAA9hAAAPYQGoP6dpAAC2uklEQVR4nOzdd1hT59sH8G8Ie4oMZauogAJqxQGKOIpY96qrrqq1tnVSrXX8FLV1VVHrrK277iKOuvceoIB7D5aiInuHPO8fvOeUQIAkBJLA/bmuXMrJc865s07uPFPAGGMghBBCCCFqQ0vVARBCCCGEEEmUoBFCCCGEqBlK0AghhBBC1AwlaIQQQgghaoYSNEIIIYQQNUMJGiGEEEKImqEEjRBCCCFEzVCCRgghhBCiZihBI4QQQghRM5SgEUIIIYSoGUrQCCFq5cOHD+jWrRuMjIzQsGFDnD59WtUhEUJIpdNWdQCEEFLYDz/8gNq1a+PDhw84c+YMBgwYgOfPn8PCwkLVoRFCSKUR0GLphBB1kZ6ejpo1a+LFixdwcHAAALRv3x7Dhw/HqFGjVBwdIYRUHmrilNHWrVshEAik3qZOnarq8EgpgoKCIBAIJLZxr+fr168ltu/duxeNGzeGgYEBBAIBIiMjpW4jBX7//XcIBAK4u7vLVP7BgwfQ0dGBQCBAQkJCsfufPXsGY2NjPjkDAA8PDzx48EBpMZdHZb4XpF1zrKys0L59e/z7779lli18u3DhQrGy+vr6ePPmTbHztm/fXuL1LO243C0oKKhcj/XKlSvo2rUrzM3NYWBggAYNGmDBggUSZSIiItC7d2/Y2trC0NAQrq6umD9/PjIzM4sdLz09HZMnT4atrS309fXRtGlT7Nmzp1i5c+fOYdSoUXB1dYWRkRHs7OzQq1cv3L59W+E4ixo5cmSpz92NGzcAABcuXCizTGX566+/IBAIYGxsLFN5eWK/desWAgICYGJiAmNjY3To0AFXr16V6Tzctfzjx4+lluPe4+Hh4cXuy8/Ph7W1NVasWCHTOZWlpO+c0lATp5y2bNkCV1dXiW22trYqioYoqlu3brh+/TpsbGz4bR8+fMCwYcPQpUsXrFu3Dnp6ejA3Ny+2rWHDhiqMXL1s3rwZAoEADx48wM2bN9GqVatSy0+cOBEikQgAEBkZiYCAAIn709PTYWpqKrHN1NS0zAtyZZD2/qiM9wJ3zWGM4d27d1izZg169OiBw4cPo0ePHlLLFtWoUaNi23JycjB79mzs2LGj1PNfv35d6naRSIThw4cjLi4OXbt2leMRSdq1axeGDRuGAQMGYPv27TA2NsaLFy8QHx/Pl3n48CF8fHzg4uKClStXwtLSEpcuXcL8+fNx+/ZtHDp0SOKYffv2RVhYGBYvXoyGDRti165dGDx4MMRiMYYMGcKXW79+PRITEzFp0iQ0atQIHz58wPLly9G6dWucPHkSHTt2lCtOaf73v/9h3Lhxxbb36NEDenp6aNGihcT2hQsXokOHDhLbZP0BpAxxcXGYOnUqbG1tkZKSIte+ZcUeFhaGdu3aoWXLltixYwcYY1i6dCk6deqE8+fPw9vbWymPoTSXLl3Chw8f0Ldv3wo/V7kxIpMtW7YwACwsLEyu/TIyMiooIs2gDo9/7ty5TJa3+pUrVxgAtnfv3lK3KYM6PC/lFRYWxgCwn376ienq6rJvvvmm1PL79+9nAFi3bt0YALZ48eJiZe7cucPMzc0lto0fP54FBgYqNXZFVMR7obT3QUnXnMzMTKanp8cGDx5cZtnSjtulSxempaXFIiMjJe738/NjjRs3LvM4EyZMYADYH3/8UWbZksTGxjIjIyP23XfflVpu1qxZDAB7/vy5xPaxY8cyAOzTp0/8tqNHjzIAbNeuXRJl/f39ma2tLROJRPy2hISEYudKS0tjtWrVYp06dZI7TllduHCBAWCzZ8/mt50/f54BYPv37y/38f38/NiIESMU2rd79+6sR48ebMSIEczIyEimfWSNPSAggNWqVUvifZ+amsosLS2Zj49PmefhruUfPnwotVxpn4fvv/+eeXl5lXkuZeNievXqlcz7UBOnEnHVr3fu3EH//v1hbm4OZ2dn/v5nz55hyJAhsLa2hp6eHtzc3LB27dpix5G1XElk2Z+L9cGDBxg8eDDMzMxQq1YtjBo1SuqvJnmOWdLjP3ToEDw9PaGnp4d69eph1apVEs2Ply9fhkAgwO7du4udf/v27RAIBAgLCyv1sR89ehRNmzaFnp4e6tati2XLlkktV7S6eeTIkWjbti0AYODAgRAIBKhTp06xbe3bt5frOSnreZH3GLK8Xo8fP8bgwYNRq1Yt6OnpwdHREcOHD0dOTo7csZdm06ZNEAqFmDJlCrp37449e/ZIbW4CgKysLEydOhUODg7Ytm0bhEKh1ObBBg0aID09HbGxsfy2+/fvo3HjxnLFpmzS3h+F3wtXrlxBp06dYGJiAkNDQ/j4+ODo0aMSxyjr8yErfX196OrqQkdHp1yP6aeffoKFhQWmT58u9747duzA6tWrMXr0aIwdO1bhGP766y9kZGSUGQP3WM3MzCS216hRA1paWtDV1eW3hYaGwtjYGF9++aVE2a+//hrx8fG4efMmv83a2rrYuYyNjdGoUSPExMTIHaesNm3aBIFAoHb9Kv/++29cvHgR69atq5DjX716Fe3bt4ehoSG/zcTEBO3atcO1a9fw9u1buY/5+PFj1KtXD61atcL79+9LLcsYQ2hoKPr16wfgv8/k3bt38eWXX8LMzAw1a9ZEYGAgRCIRnjx5gi5dusDExAR16tTB0qVLix1Tls++wiosXaxiuOz3xo0bLC8vT+LG4bJ7JycnNn36dHb69Gl28OBBxhhjDx48YGZmZszDw4Nt376dnTp1iv34449MS0uLBQUF8ceQtVxJZN2fi9XFxYXNmTOHnT59mgUHBzM9PT329ddfl+uY0h7/8ePHmZaWFmvfvj0LDQ1l+/fvZ61atWJ16tSRqN1q1qwZa9OmTbHH1aJFC9aiRYtSH/uZM2eYUChkbdu2ZQcOHGD79+9nLVq0YI6OjsVq0Ir+mnn+/Dlbu3YtA8AWLlzIrl+/zu7fv19s24MHD+R+nUp6XhQ5RlmvV2RkJDM2NmZ16tRhGzZsYGfPnmV///03GzBgAEtNTZU79pJkZmYyMzMz1r17d8YYY0eOHGEA2NatW6WW5+Lfs2cPY4wxV1dX5urqKrVs//792ejRo1lmZiY7cuQIq1GjRpm/mCuatPcH9164cOEC09HRYc2bN2d79+5lBw8eZJ07d2YCgYB/vIyV/vmQpug1Jzc3l8XExLCJEycyLS0tduLEiRLLFr4VrjEqXDYsLIytWrWKAWBnz57l7y+rBu3OnTvMwMCAtWjRgmVnZ0stA4D5+fmV+pwyxljHjh1ZzZo12YkTJ1iTJk2YUChkVlZW7Ntvv2UpKSl8uVevXrEaNWqw/v37sxcvXrDU1FR25MgRZmZmxiZMmCBxzNatW0u9Vty/f1+mGr/k5GRmZmbG+vTpI3ecskhOTmYGBgbs888/l9jO1UJZW1szoVDITExMWOfOndnly5dLPZ5YLC72mrdr144NHz68xO8qaRISEpiFhQVbu3YtY4wpVINWVuy6urps+PDhxfYfPHgwA8BOnjxZ6nmK1qBduHCBmZubs169eknUypVUg8bVgj99+lTieC4uLmzBggXs9OnT7KeffmIA2Pjx45mrqyv7/fff2enTp9nXX3/NALCQkBD+eLJ+9gvHJE8NGiVoMuKeXGk37o3Pvdhz5swptn9AQACzt7cv9mEeP34809fX56voZS1XEln352JdunSpRLnvv/+e6evrM7FYrPAxpT3+Fi1aMAcHB5aTk8NvS0tLYxYWFhLJE/c8R0RE8Ntu3brFALBt27aV+thbtWrFbG1tWVZWFr8tNTWV1axZs8wEjTHp1fQlVd3L8zqV9LwocoyyXq+OHTuyGjVqsPfv35f4PJX3PcYYY9u3b5e4WIlEIla7dm3m6+tbrOybN2+YgYGBxBf2gAEDmJaWltQmvvfv37MvvviCGRgYsPr165d50a4sJb0XWrduzaytrVlaWhq/TSQSMXd3d2Zvb8+/NqV9PqQp6Zqjp6fH1q1bJ1NZAEwoFEotGxYWxnJycli9evWYl5cXH2dpCdqHDx+Yk5MTs7KyYtHR0SXGLhQKWceOHct8jC4uLkxfX5+ZmJiwhQsXsvPnz7OlS5cyAwMD1qZNG4nr0KNHj5irq6vEY5s4caJEGcYYa9CgAQsICCh2rvj4eD7BLs1XX33FtLW1WXh4uEJxlmX9+vUMANu9e7fE9jt37rBJkyax0NBQdunSJbZ582bm5ubGhEKhRDJeFPe+lOVWWnLQr18/5uPjwz8WeRI0WWNv2rQpa9iwIcvPz+e35eXlsXr16kltli6qcIK2Y8cOpquryyZOnChxPMZKTtAmT57MPDw8ih1v+fLlEuWaNm3KALADBw5IxGllZcX69u3Lb5P1s184JkrQKgD35G7fvp2FhYVJ3Djcix0VFSWxb1ZWFtPW1mYTJkwo9ovm2LFjDAA7duyYzOVKIs/+XKyPHz+WOMaGDRsYAPbu3TuFj1n08aenpzOBQFDsly5jjI0cOVIiecrOzmbW1tZszJgx/LZhw4YxKyurEn+tc+fQ0tJi48ePL3bfiBEjlJqgyfs6SXteFD1Gaa9XRkYGEwqFbOzYsSU+T+V9j3H8/PyYpaWlRMI9bdo0iV+nnH79+jGhUCjx+H/55Re+xkdTSHsvcO/t77//vlj5JUuWMADs0aNHjLGSPx8lkXbNOX78OBs7diwTCARs9erVpZblboUTjcJluWvXrl27JGo3S0rQRCIR69SpExMKhezcuXMyPYayNGjQgAFgixYtkti+cuVKBoCdPn2aMVZQg1a/fn3Wpk0b9s8//7CLFy+ypUuXMlNTUzZq1Khix+zSpUuxc3EJWtFzFTZ79mwGQOK5lSdOWXh5eTELC4tSr2ecpKQkZm9vzzw9PUssk5qaWuw1/+yzz1j37t2LbS/8eS3sn3/+Ybq6unytMGPyJWiyxr5p0yYGgH333XcsNjaWRUdHs9GjRzOhUCjxHiwJ9xmaPHkyEwqFLDg4WGq5khI0R0dHqa0+T548kSg3ePBgJhAIJH7sM8aYt7c3a968OWNMvs9+4ZioD1oFcnNzg5eXl8StqMIjAwEgMTERIpEIq1evho6OjsSNG/308eNHmcuVRJH9i07+qaenB6Cgz5Cixyz6+JOSksAYQ61atYrFXHSbnp4evv32W+zatQvJycn48OED9u3bhzFjxvCxSZOUlASxWIzatWsXu0/atvJQ9HUq/LwoeozSXq+kpCTk5+fD3t5e6bEX9vz5c1y6dAlfffWVRN+fr7/+GkDByE7O+fPnERISgqFDh8LR0RHJyclITk5GvXr1AEDp01TUqVMHV65cUeoxS8O9t4u+54H/RncnJiZKbJdWtjSFrzldunTBH3/8gc6dO+Onn35CcnJyiWW5W/PmzUs9/qBBg/DZZ59h1qxZyMvLK7HcTz/9hLNnz2LJkiXFRuopins/Fx3N+8UXXwAA7ty5AwD4+eefkZqaipMnT6Jfv35o164dpk2bhpUrV2Lz5s24ePGixDGLPucA8OnTJwBAzZo1pcYyb948/PLLL/j1118xfvx4heIsy927dxEeHo6hQ4eWej3j1KhRA927d8fdu3f5a3JRJiYmxV5zExMTWFhYFNte+PPKSU9Pxw8//IAJEybA1taW/4zm5uYCAJKTk5GRkSHT4ysr9lGjRmHx4sXYsWMH7O3t4ejoiIcPH/JTVdnZ2cl07L///ht2dnYYNGiQzPHcunUL0dHRfP+zwoq+J3R1dWFoaAh9ff1i27OzswEo9tmXF02zUQGKzrllbm4OoVCIYcOG4YcffpC6T926dWFgYCBTuZLIeh55KHJMaY+/pHmv3r17V2zbd999h8WLF2Pz5s3Izs6GSCSSOkxd2jmkHU/atvJQ9Hku/LxUxGtVs2ZNCIVCiQ72yoq9sM2bN4MxhpEjR0psd3NzQ6tWrbBt2zb88ssvAAqm1QCAbdu2Ydu2bcWOpU5zyuXl5cnd8d7c3BxaWlpSOzdz0y9YWlpKbC/6+VCEp6cnTp48iadPn6Jly5blOpZAIMCSJUvg7++PjRs3Si2ze/duBAcHY+DAgfjxxx/Ldb7CPD09pc7xxf5//nQtrYI6hMjISDRq1AhGRkYS5bgpKu7fvw8/Pz8ABfPm7d69GyKRCNra/33F3bt3D4D0KSvmzZuHoKAgBAUFYebMmQrHWZZNmzYBAMaMGSNT+cLnUMb7RpqPHz8iISEBy5cvx/Lly4vdb25ujl69euHgwYNyH1ta7NOnT8fkyZPx7NkzmJiYwMnJCd9++y2MjIzK/DHBOXHiBAYOHAhfX1+cPXsWTk5OZe4TEhKChg0bKm3KEkU++3KTua6tmpNlGHtpQ4A///xz1qRJkxKrmOUtV979S4pVWjVseY/JmOx90DhDhgxhzs7OzMHBgfXu3bvU83Iqsw+aPK9TSc+LMo5R9HF07NiRmZubl9qpvjzvMZFIxGxtbVmzZs2k3s81uR45coTvgD5v3jx2/vz5YreaNWuy1q1b8/v+8ccf/NQRIpGIGRsb8/213rx5wywtLZlYLGa//vorc3R0ZCYmJszb25vdu3ePMcbY6NGjmUAgYAYGBszIyIgfsBATE8N69uzJLCwsWP369SWaUQCwNWvWsLp165Y5zL+k94K3tzerXbs2y8zM5Lfl5+czDw8PqX3QZB3wUNo1x9/fnwFgL1++LLOsrMf19/dn1tbWrHnz5hJNnFFRUczQ0JC5u7uz9PR0mWKX1cmTJxkA9uuvv0psDw4OZgD4TuYdOnRgVlZWEn19GGNs48aNDIDEYAuuqb5oc1mXLl2KTbPBGGPz589ngOSUF4rGWZrs7GxWs2ZN1rJlyzLLcj59+sTs7OxY06ZNZd5HXllZWVI/nwEBAUxfX5+dP3+e/4zJQ9bY37x5w8zMzNjkyZPLPGbhz1B8fDxr1KgRc3BwKNatQtp73NnZmc2YMaPE4xVWUvNu0eZ/WT/7hWOSp4mTatAqyapVq9C2bVv4+vriu+++Q506dZCWlobnz5/jyJEjOHfunFzlynueioi9NPPnz0e3bt0QEBCASZMmIT8/H7/99huMjY35pofCJk2axE96umXLFpniXLBgAbp06QJ/f3/8+OOPyM/Px5IlS2BkZCT1HOWhjOekIl6r4OBgtG3bFq1atcLPP/+M+vXrIyEhAYcPH8Yff/wBExOTcp33+PHjiI+PR/v27aX+ouaaBJYvX46oqCj4+Pjgf//7n9Rf/02aNMGtW7cgFouhpaWFdu3a8bOyR0REwMrKCpcvXwZQMLlk27ZtIRAI4OrqivDwcNSoUQNz587F8OHDcefOHfz11184c+YM/v77b35KDLFYjB49emDo0KH4559/8OjRI3z++efw8PDgJ289efIkIiMjFZ62YtGiRfD390eHDh0wdepU6OrqYt26dbh//z52795d7pqP+/fv85P7JiYm4sCBAzh9+jT69OlTrLazcNnCnJ2dYWVlVep5lixZgubNm+P9+/f8tCZJSUno3bs3cnJyMH36dL4WqigrKyuJKUO0tbXh5+eHs2fPlnrOzp07o0ePHpg/fz7EYjFat26N8PBwzJs3D927d+dfx8mTJ6N3797w9/fHlClTYGlpiRs3bmDRokVo1KgR39QIFDQ7+vv747vvvkNqairq16+P3bt348SJE/j7778hFAr5ssuXL8ecOXPQpUsXdOvWrVgtWevWreWKEwAuXryITp06Yc6cOZgzZw6//eDBg/j06VOJtWdDhgyBo6MjvLy8YGlpiWfPnmH58uVISEjA1q1bS3wOU1NT8fDhw1KfZ06zZs2KNa3q6+tLTBnD2bp1K4RCYbH7pD0+WWO/f/8+QkJC4OXlBT09PURFRWHx4sUyrchQlI2NDS5evIiAgAC0a9cOp0+fLlY7xn32IiMj8eLFC6nNm+VR0Z99qkGTUXlr0Bgr6Og6atQoZmdnx3R0dJiVlRXz8fFhv/zyi0LlSiLL/vLUoJX3mJzQ0FDm4eHBdHV1maOjI1u8eDGbOHFisYlJOXXq1GFubm4yPWbO4cOHmaenp8Q5pE1UW94aNMZkf51Ke17Kewxpj+Phw4fsyy+/ZBYWFvzzMHLkSIlOyYq+x3r37i3TaDFtbW0GoNRf3pMnTy428MHKyoq9fPmSLV++nC1cuJDZ2dmx3Nxc9s033xQbacVYQUddAHzNipOTk0Rtxo0bN1iDBg0k9vn+++/ZggULGGMFNWhXr14t9TFzSnsvXL58mXXs2JEZGRkxAwMD1rp1a3bkyBGJMorWoBW+mZmZsaZNm7Lg4GCJ17O0UZwA2J9//lmsrLRr2ZAhQxgAvpZA1hGCRSdFBWSbZoOxgilbpk+fzhwcHJi2tjZzdHRkM2bMKNaJ/ty5c6xz586sdu3azMDAgDVs2JD9+OOP7OPHj8WOmZaWxiZOnMhq167NdHV1maenZ7FRk4wV1IiU9rgUiZN7zubOnSux3d/fnxkZGfHT3RS1aNEi1rRpU2ZmZsZP49GnTx9269atUp8/ZY3iLKqkWiRpj0/W2J88ecLatWvHatasyXR1dVn9+vXZ7NmzZa6ZlfYZSk5OZm3atGE1a9bk39PclDjc9Wf27NnMyclJpuOV9tilDaCR5bPPGI3iJBomNzeXNWrUiPn7+xe7LyoqigHg5+Qh1UOfPn3Ytm3bWO/evdnVq1dZ9+7d2fXr15mrqyt/sd+4cSNr1KgRMzU1ZWZmZgwAe/36NWOseIK2d+9epq2tzczMzPibkZER++GHHxhjBYlEadNFEEI0DzdXIJcMu7m5qcVqJPKiJk5SaUaPHg1/f3/Y2Njg3bt32LBhAx49eoRVq1bxZV68eIE3b95g5syZsLGxKdYRnVRtvr6+uHjxIm7fvg0vLy/4+vriwIEDiI2NRbNmzfD69WtMnjwZFy9eRPPmzZGZmQljY+MSO1Lb29vD1dW1xKY5afsQQjTT7du3ERYWhs2bN6Nnz54wMTEBAJmbgNUNTbNBKk1aWhqmTp2Kzp07Y/To0cjPz8exY8fw+eef82UWLFgAf39/pKenY//+/RJLgpCqz9fXF/v374ezszN0dXXRrl07bNiwAa1bt4a2tjbS09OhpaUFKysr5OXlYd68eRL7W1tb4+XLl/zfLVu2hEAgwKpVq5CTk4O8vDyEhYXhyZMnlf3QCCEVrH///pg5cyZ69uyJv/76S9XhlBslaKTS7Nu3D7GxscjJyUF6ejouXbqELl26SJTZunUr8vPzcf/+fbRp00ZFkRJVadasGYCCRA0Amjdvjvz8fP5vd3d3fPvtt/D09ETdunVRr149iU7f06dPx8yZM1GjRg3s2LED2traOHr0KC5fvgxHR0fUqlULP/30k8S6pISQquHVq1f49OkTdu7cWWzOSE0kYFzbACGEEEIIUQtUg0YIIYQQomYoQSOEEEIIUTOUoBFCCCGEqBlK0AghhBBC1AwlaIQQQgghaoYSNEIIIYQQNUMJGiGEEEKImqEEjRBCCCFEzVCCRgghhBCiZihBI4QQQghRM5SgEUIIIYSoGUrQCCGEEELUDCVohBBCCCFqhhI0QgghhBA1QwkaIYQQQoiaoQSNEEIIIUTNUIJGCCGEEKJmKEEjhBBCCFEzlKARQgghhKgZStAIIYQQQtQMJWiEEEIIIWqGEjRCCCGEEDVDCRohhBBCiJqhBI0QQgghRM1QgkYIIYQQoma0VR0AKSAWixEfHw8TExMIBAJVh0NItcQYQ1paGmxtbaGlpRm/X+naQYhqVdR1gxI0NREfHw8HBwdVh0EIARATEwN7e3tVhyETunYQoh6Ufd2gBE1NmJiYACh4gU1NTVUcDSHVU2pqKhwcHPjPoyagawchqlVR1w1K0NQE1zRhampKF1lCVEyTmgrp2kGIelD2dUMzOlkQQgghhFQjlKARQgghhKgZStAIIYQQQtSM3H3QxGIxcnNzKyKWai03NxdOTk7Izc1Fdna2qsMhRK3k5+dDJBKV+zja2toQCoUl3q+Jn0NNjJkQTaOrq1vpU+8IGGNM1sK5ubl49eoVxGJxRcZULYnFYsTExMDBwUFj5l8ipKIxxiASicAYU1oHXC0trRKTNE38HGpizIRoGi0tLdStWxe6urrF7ktNTYWZmRlSUlKUOlBH5ho0xhjevn0LoVBIF4IKkJ+fj6ysLNSpU6fUX/iEVCcfPnxAWloarKysYGhoWO4kTSwWQyQSQUtLS+qFVhM/h5oYMyGahJsM+u3bt3B0dKy0Ud4yJ2gikQiZmZmwtbWFoaFhRcZULeXn5wMA9PX16SJLCAo+E+np6ahVqxYsLCyUdlyRSIS8vDzo6ekVu9Bq4udQE2MmRNNYWVkhPj4eIpEIOjo6lXJOmavBuIuAtF+dhBCibHl5eQCg9B+EXO2/HL07CCHVHJf7cLlQZZC7nVKTJnAkhGg+uuYQQlRNFdch6khGCCGEEKJmKEEjhBBCCFEzlKARQgghhKgZStBU4PXr1/Dy8lKb4xBCNFtQUBD+/fdfVYdBCFEiuVcSUIbg4GCkpqbC1NQUgYGBqgiBEFKNFL7mTJ48WdXhEEJImVRSgxYcHIx58+YhODhYFacvlz///BMeHh5o0qQJfv75Z377kiVL4O7uDg8PD+zcuRNA8RquqVOnYuvWrcWOuWTJEjRp0gSDBg3Crl27+H2bNGmCkSNHolGjRvjuu+9w8OBBtGrVCi4uLrhy5Qo+fPiA3NxcDBkyBO7u7hgzZkylDgEm1Vf79u3VNtF58uQJoqOjJbZp6jXnp59+wpYtW/i/v/76a76m7H//+x/c3NzQo0cPJCUlAQB+/fVX/PnnnwCAIUOG4NtvvwVQ8PhXr15dydGT6ujdu3eIj4/Hu3fvpN6vrtcOdYyrWjVxXrt2DQKBAF26dCm1XEREBHR0dODr6yux/e7du/j9999x5coVREVF4aeffgIAhIeHY9++fQgPD8fFixcxZ84cxMfHyxQTt+/Nmzfxxx9/ICgoiN/30aNHmDFjBu7du4cLFy7g6tWruHnzJr788kusWbMGHz58wP379/Hjjz/i3r17+PDhA0JCQhR4ZirW+vXr4enpCVNTU5iamsLb2xvHjx8vsfyiRYsgEAiKfVjWrVuHunXrQl9fH82bN8fly5cl7r906RJ69OgBW1tbCAQCHDx4sNS4SjpPYXXq1IFAICh2++GHHyTKxcXFYejQobCwsIChoSGaNm2K27dvl3r+8pAldo6ynzdZjBw5Er1795a6vfAPm6quvNecL7/8Evv37wdQMC/chQsX0LlzZ9y6dQsnTpxAVFQUNm7ciLt37wIA2rZtiytXrgAAoqOj8fTpUwDAlStX0KZNG2U/vAqlTtcNRT4jaWlpmDx5MpycnGBgYAAfHx+EhYXJXUYZFi1ahBYtWsDExATW1tbo3bs3njx5Uq59Snp9EhISEB8fj4SEBIVipWvHf6pVgrZ582YMHjwY58+fL/YLu7CJEydi6tSpiIqKkpjM8sKFCxg4cCDMzMwAADVr1gRQcPHr168f9PX1UbNmTXTq1EnmD1nhfc3MzNCxY0d+XxcXF7i4uEAoFMLNzQ2ff/45AKBBgwZ4+/YtAKB+/fpo3rw5BAIBBg4ciGvXrsn/xFQwe3t7LF68GOHh4QgPD0fHjh3Rq1cvPHjwoFjZsLAwbNy4EZ6enhLb9+7di8mTJ2PWrFmIiIiAr68vvvjiC4nXMSMjA02aNMGaNWvKjKmk80gr9/btW/52+vRpAAVfnJykpCS0adMGOjo6OH78OB4+fIjly5ejRo0aZcYBFPxyk1azWt7YAeU/b+UhFotx9OhR9OrVq0LPo07Ke81p0aIFnj9/juTkZJw5cwa+vr7Q1dXFtWvX0KdPH+jq6sLGxoavqW/ZsiVu3bqFmJgYODo6wtzcHImJibh79y6aNGlS4Y9XmdTpuqHIZ2TMmDE4ffo0duzYgXv37qFz5874/PPPERcXJ1eZ0sh67bh48SJ++OEH3LhxA6dPn4ZIJELnzp2RkZGh8D4lvT7Pnz+XKXZ5VMdrB1CNErSMjAz+w9qxY8cS39S7du2Cubk5fvjhB6SlpeHly5dyn4tb2FlbW1tiYfmcnByZ9wUAPT09fruWlhb/t5aWFn/copPnqeOknj169EDXrl3RsGFDNGzYEL/++iuMjY1x48YNiXLp6en46quv8Oeff8Lc3FzivuDgYIwePRpjxoyBm5sbVq5cCQcHB6xfv54v88UXX+CXX35B3759S42ntPMUZWVlhdq1a/O3f//9F87OzvDz8+PLLFmyBA4ODtiyZQtatmyJOnXqoFOnTnB2dpb1KZKZPLEDyn3eSnPixAmYmZlh+/btJZa5evUqtLS00KpVKwAFXy4TJkzA5MmTYW5ujlq1amHjxo3IyMjA119/jebNmyMuLg5paWkSxxGLxYiOjkZkZCRu376Nx48fl/pFU9SLFy/w9OlTREREICoqCi9fvkRubq5EmefPnyMqKgq3b9/G3bt3ER0dXaz7wKdPn/DgwQPcuXMHd+/eLdakk5GRgT179qBHjx7w8vLCkiVL8PHjx2Lx/Pnnn9DW1oavry/S0tIQEREhcX/Pnj1x+PBh7N+/HwMGDACAEhePNzAwgJmZGfbv34+2bdvCx8cH27ZtQ926dTVuGSh1um7I+xnJyspCSEgIli5dinbt2qF+/foICgpC3bp1+XPLUkZZTpw4gZEjR6Jx48Zo0qQJtmzZgujo6FJr+cvap6TX5969e3LHJs+1o6zrhomJCZydnYvVtubk5GDixImwtraGvr4+2rZtWyG1lcqkcILGGENGRoZCNy65EIvFCu2vyBIte/fuRe3atdGyZUt89dVX2LJlS7HjZGRkYObMmViyZAns7e1hZmaGyMhI/v6OHTti7969SElJAVBwgQYKmhUOHDiAnJwcJCUl4fz582jRogWsra0RHx+PtLQ0pKen87UvhRXeNzU1FRcuXECLFi1kflzPnj3DnTt3wBjD/v374ePjU6zMwoULYWxsXOqtaLV/RcnPz8eePXuQkZEBb29vift++OEHdOvWja8p5OTm5uL27dvo3LmzxPbOnTsrVGNY0nnKkpubi7///hujRo2S+HI8fPgwvLy88OWXX8La2hrNmjXj+wEpmzyxK/t5K8mePXswYMAAbN++HcOHDy+x3OHDh9GjRw9+qSUA2LZtGywtLXHr1i1MmDAB3333Hb788kv4+PggJCQE+vr6iI2NRX5+Pn/Nefr0KeLj42FtbQ0nJyfk5+cjKioKKSkpyMjIQGZmJjIzM0u85giFQtSsWRN16tRB7dq1kZSUhHv37vFls7KyoKOjAxsbG9StWxdWVlZISUnBmzdv+LhTUlLw6tUrWFlZoXHjxnB0dERCQgLev3/Pl/nzzz9Rs2ZNBAQEYMyYMfj333/x5s0bJCcn82USEhIwd+5czJs3Dx06dICpqSnOnDmD9PR0vsyXX36JXbt28c2bANCmTRuEhoYiNzcX7969k/iibdOmDVasWIG2bdvy/1ekeZOuG4oTiUTIz8+Hvr6+xHYDAwO+CVqWMhWF+w7jWoHKu0/h10eWmn2OoteO0q4bd+7cQUBAAIYNG4bMzEz+GD/99BNCQkKwbds23LlzB/Xr10dAQAD/Pa6WmIyysrLYw4cPWVZWFmOMsfT0dAZAJbf09HRZw+b5+PiwuXPnMsYYS0tLY4aGhuz06dMSZWbMmMG+/fZb/m9vb282e/ZsiTJ//vkna9y4MWvSpAn7+eef+e2LFy9mjRs3Zu7u7uzvv//mty9fvpzVr1+fffHFF6x///5sy5Yt7NWrV6x58+bF9nV2dmbbt29njLFiZfr168fOnz/PGGNs+/btrG3btuzo0aOsSZMm7Ouvv2aNGzdmo0aNYiKRqNhjT0xMZM+ePSv1lpmZKeczKp+7d+8yIyMjJhQKmZmZGTt69KjE/bt372bu7u78+8vPz49NmjSJMcZYXFwcA8CuXr0qsc+vv/7KGjZsKPV8AFhoaGix7aWdpyx79+5lQqGQxcXFSWzX09Njenp6bMaMGezOnTtsw4YNTF9fn23btk3qcX799VdmZGTE37S0tJienp7EtkuXLpU7dmU+b0Vx5167di0zMzNj586dk7h/xIgRrFevXhLbGjZsyA4fPixxjLZt2/J/i0QiZmRkxIYNG8YYK7jm3Lt3j4WFhbG0tDSVXnNevHjBoqKi+FhfvHjBnj9/LvH43r17x6KiophYLGaMMdasWTM2efJkxth/15ydO3eyR48e8fuMGzeODRw4kP/b29ubfffdd+zFixcSx3Z0dOSfl/z8fCYSidjMmTOZi4sL6969O2vXrh07ePAgY4yxkJAQVqNGDZafn89ycnKYvr4+O3XqVJmvaVF03ZBO1s+It7c38/PzY3FxcUwkErEdO3YwgUAgcW5ZyhSNXZFrR2FisZj16NFD4rNXlpL2kfb6REZGsrCwMBYZGSn1WOW9dpR13WCMsbdv3zIA7Pr164yxgnxFR0eH7dy5ky+Tm5vLbG1t2dKlSyXiKknRHKiwlJQUBoClpKSUuL8iVDLNRmV78uQJrl27xo+GMjY2Rq9evbB582b+V9fLly+xceNG3L9/n9/P3d1dogYNKOgzMGbMmGLnmD59OqZPn15se2BgoNSpRMLDwyX2nTp1KiIiItCsWTMABZ3TC5f5559/+P97enpixYoV0NHRKRafNDVr1pTrl5I0QUFBmDdvXqllwsLCSpyXzcXFBZGRkUhOTkZISAhGjBiBixcvolGjRoiJicGkSZNw6tSpYr8mCyvapMNKaOYpiaznKcmmTZvwxRdfwNbWVmK7WCyGl5cXFi5cCABo1qwZHjx4gPXr10v9VThu3Di+qQoAvvrqK/Tr10+i+cTOzk5psZf3eStJSEgIEhIScOXKFbRs2bLUso8ePUJsbGyxWo7Cv7aFQiEsLCzg4eEhsQ0oqG3Q0dEpd8yKSklJ4fueAgWveeGaQKCg60Fubi5yc3Px+vVrREREYNWqVQD+u+bs27cPLi4uEIvFeP36Nfbs2YNLly7xx3B3d8fz588latAASNTecaPk+vTpgz59+vDbuWtH3759+feSrq4usrKyFHrMdN0onx07dmDUqFGws7ODUCjEZ599hiFDhuDOnTtylSlMkWtHUePHj8fdu3flqqUraR9pr88ff/wBR0fHUo9X3mtHWdeNWrVqAQBfo/3ixQvk5eVJ1CTr6OigZcuWePToURmPXnUUTtAMDQ2LXURkxXVyt7GxwbNnzxQ6tzw2bdqEFi1aoGHDhvw27o2dlJQEc3NzTJkyBYmJibC3t+fLiMXiMt/sZUlOTsa+ffswduzYch2nPBYuXMgnDyU5fvx4sRFkhY0fPx6DBg0q9Rh16tQp8T5dXV3Ur18fAODl5YWwsDCsWrUKf/zxB27fvo3379+jefPmfPn8/HxcunQJa9asQUZGBoRCYbE+Pu/fv+c/iLIo6zw5OTkl9tN58+YNzpw5gwMHDhS7z8bGBo0aNZLY5ubmVuKI2qJffAYGBrC2tuafH2XFbmlpqZTnrSRNmzbFnTt3sGXLFrRo0aLUL73Dhw/D398fBgYGEtuLJl0CgUBqIsYYg6GhId6/f4/Hjx+jcePGEn00X7x4AW1tbTg5OeHp06cwMDCAg4MDf3/ha86TJ08QExODpKQkiMViGBoaon79+tDW1uabS5s0aYLo6GikpKRALBbDyMhI4v1tZmaGmJgYpKamwsTEBDk5Ofyotby8PGzatAlNmjSBqakpMjIyYGhoiH79+mHIkCGYOHEiRCIRpkyZguTkZD6xAgquOTY2NsjLyyvxuaxdu7bE65efn8+P4gSUd82h60b5ODs74+LFi8jIyEBqaipsbGwwcOBA1K1bV64yhSly7ShswoQJOHz4MC5duiTxXafoPtJen127dpU52rK8146yrhvc8biuDez/uzOpKllXlMIJmkAggJGRkUL7cr88tbS0FD6GrEQiEbZv317sDRMQEAATExPs3LkTLi4uuHr1KiIiIqCt/d9TEhYWhlGjRiExMREWFhYKnT85ORkbN26U62KZn5+v1A69RX91SVNWImppaQlLS0ulxcQY4wdNdOrUqVjH0q+//hqurq6YPn069PT00Lx5c5w+fVqixuD06dNyjeop6zylPedbtmyBtbU1unXrVuy+Nm3aFBuy/vTpUzg5OckcW1kUiV1XV1cpz1tJnJ2dsXz5crRv3x5CobDUEW6HDh2SWvMsD4FAgJo1a8LQ0BCMMf7aIRaLIRKJkJuby/8aTk9Pl/hlzHXw5645jo6OqFOnDkQiEeLj4/H+/XvUr18fYrEYBgYGMDIygouLC0QiEXJychAbG4uYmBj+NbW0tEROTg6ePXsGxhiEQiFq1aqF+Ph45OfnY/v27Zg+fTrMzMzw+PFjMMZQp04dGBsb48SJE8jJycHVq1exc+dOODo68iN+uWtO4X5qRRWtuStKWdccum4oh5GREYyMjJCUlISTJ09i6dKlCpUpD8YYJkyYgNDQUFy4cKHEBFAZ+xQdcCNNZV876tevD11dXVy5cgVDhgwBUPBDKjw8XO3mPiusyjdx/vvvv0hISIC7u7tE8yUA+Pr6YtOmTcjJycG0adPQtGlTiftNTU0BAJGRkejUqRN+/fVXWFtb45tvvsGQIUNgYmKCP/74A8HBwdDR0cGpU6cQHx+PnJwczJ8/H3379sWsWbPw8OFDNG3aFF9++SVmzZqFLVu2YP369cjOzkbv3r0xf/58vH79GkOGDEG7du1w69YthIWFSdQQlIcymirKY+bMmfjiiy/g4OCAtLQ07NmzBxcuXMCJEycAACYmJnB3d5fYx8jICBYWFvz2wMBADBs2DF5eXvD29sbGjRsRHR2NcePG8fukp6dLDPF+9eoVIiMjUbNmTTg6Osp0HgBYs2YNQkNDcfbsWQAFCcCWLVswYsQIiQSeM2XKFPj4+GDhwoUYMGAAbt26hY0bN2Ljxo1Sn4/09HSJ2uc9e/YAgMQv/Zo1a0JXV5f/W9HYlfG8laZhw4Y4f/482rdvD21tbaxcubJYmffv3yMsLEwp86sJhUJYWVkhNjYW2tra0NXVxbt37yAQCODq6gqhUIjXr19DX18ftWvX5vcr+roJhULo6elBS0sL+vr6uHv3LjIyMor9StfR0YGBgQGEQiGePHkCGxsb6OrqQiAQwN7eHnZ2dsjLy4O2tjY/2vT06dNISEiAh4cH0tPToaOjg/z8fGhra6N169Y4fPgw/v33X0ybNg3u7u6oVasWX6PDXXNevnwp1zUnOTkZS5YsQf/+/eW65vTq1QstW7bEzZs3i11z6Lrx3/tfljJFP3snT54EYwwuLi54/vw5pk2bBhcXF3z99df8cWQpU5gi1w6gYCDFrl27cOjQIZiYmPDlzczM+Pd80fjL2qek12ft2rVSYy+qMq8dRkZG+O677zBt2jT+NVu6dCkyMzMxevToch27QsnaWa20DnLysrOzYwCYnZ1duY9Vlu7du5fZAVhbW1vqwAOxWMwMDQ3ZsmXLGGOMXbhwgQ0fPpwxxlibNm1Y+/btGWOM9enTh92+fZslJiYyxhhLTk5mLi4uTCwWF+vs/+DBA9a/f38mEolYfn4+6969O7t27Rp7/vw5EwqF7M6dO2U+prI6YaqbUaNGMScnJ6arq8usrKxYp06dyuy0LK3D5tq1a/njfPbZZ+zixYsS958/f17q6ztixAi5zjN37lzm5OTE/33y5EkGgD158qTE4xw5coS5u7szPT095urqyjZu3Fhi2blz55b5nuQGhJRGltgZq5zn7eHDh8za2poFBgYyxhgbNmwY69evH2OMsb/++ou1adNGpvidnJzYihUrGGP/XXPCwsLYp0+f+DL5+fnszZs3LCIigoWHh7NHjx5JfH4fP37M3rx5I3Hcwtec/Px8lpmZyfLz8xljjOXk5LCwsDCWmprKRCIRCwsLKzbYJjU1lYWFhbHs7OwSn5OXL1+yhw8fynXNef78OXv69Cl/DLFYzAwMDNiMGTMYY7Jdc0QiETt//rzc15xXr14xoVAoMfhBnajTdUOWMkU/e3v37mX16tVjurq6rHbt2uyHH35gycnJEueWpUxhil47Siq7ZcuWEuMva5+SXh9ZBwlw5L12lHXdKBx/4cEcWVlZbMKECczS0pLp6emxNm3asFu3bpV63MJUMUigyidoypSZmclcXV1ZdHQ0Gzx4MOvTpw/7+PEjc3Z2ZiKRiM2ePZt5enoyT09PZmBgwOLj44tdLH///XdmZ2fHmjRpwpo0acKcnZ3Zjh072PPnz1ndunWljsIsStMSNFL9BAQEsB9++IExxliPHj3YkiVL5D5GRVxzbG1t2bt379inT59YVlYWS0lJYY8ePWJ3797lR0eGhYWxhIQElpmZybKzs1lycjK7f/++xOjL3NxcvkxGRgZ78+YNCw8Pl0gUs7Ky2MePH1lWVhafjEVEREgkeWlpaSwsLIzFx8ezzMxMFh8fz8LDw1laWhpjTPZrToMGDeS+5rx69Yq5ubmV+7klpLDyfj8p49pREWgUp5orOglkZmYmPwnkpUuXcPXqVdy4cQMGBgZwdXWVOjEtYwxjx47FnDlzJLa/ePFCoZGFhKiTpKQkXLt2DRcuXOCbkdq2bYvBgwerOLL/JCcnIzMzE2KxGDo6OjAzM0O9evWgpaXF91VLTExEXFwcxGIxdHV1YW5uLtFkypWJjY0FAL7PWuE+tYwxJCQkIDs7GwKBACYmJnB1dZVoRjQ2Nka9evUQHx+P+Ph46OnpoV69ejA2NgYg2zXn6tWrePz4MYYOHSrXNef169dyD7gipKJowrWjsqkkQQsMDERqairf30IRz549Q1ZWFt//w8TEBPb29nzbu0gkwsuXL5GVlcUP0a9RowY/nJnz6dMnvH37Fjk5OdDW1oa1tXWxC/H79+/x/v175OTkwMXFBcuXL8fx48eRkZGBAQMGYPDgwbhz5w60tLTw4MEDPHjwAE+fPoVYLIaZmZnETOgdO3bEwIEDMWHCBJibmyM2NrbYyDZCNNWoUaMQFhaGH3/8ke+Iza1Zq0qFrzkNGjRATk4O3wdNmoYNG5Y6aERHRwdubm6lntPAwKDY6F5pyurrxU02e/ToUf6aM3r0aKSmpsLCwgIGBgb8NQco6JtF1xyiadT12qFKKkvQysvU1BQ2NjbQ0dFBXl4eYmJi8OLFC4mLJpeQaWtrIycnB9HR0RCJRKhXrx6A/2YDd3BwgJmZGbKysvDmzRtoaWnB2toaQEFyFhsbizp16sDIyAgdO3ZEaGgo7O3tYWxsjI8fP6Jly5awt7fHiRMnMHr0aHh6esLd3R1aWlqwsLDAZ599Bg8PDwwaNAizZs3C9OnT0b59e4jFYpiYmPAdPQnRdKGhoaoOQarC15zCy69pgjZt2mDz5s1wd3eHSCTCx48f0aZNG/j6+mLt2rVo3rw57O3t+Xmg6JpDNJG6XjtUScCYbOsmZWdn49WrV6hbt65aNsUlJyfj+fPn+Oyzz0r8VZyQkICEhAR+kruXL1+CMSaxZiJXxsPDAwKBAI8ePYKxsbHEnErR0dHIzMyEq6srAODjx4+IiYmRmM+oLGKxWGKpKW4uo2bNmpU5xUZUVBTy8vKgo6OjcQsgEyKrirrmiMXiEmvQ8vPz+QmjNWXtSk2MmVRdVfX7qbTrUWpqKszMzJCSklKulsGiqkQfNJFIhMTERBgbG5eYnOXm5iI5OZnv2wGUPRu4np4eGGNSy3Dr+3H3cQkW+/8JNe3s7Ert38HNBk4IIYQQUpRGJ2ixsbF4//49P9N3gwYNipV5+fIlkpOT+f5g8swGrqenB1NTU3z8+BE1atSAoaEhMjMz8fHjRzDGIBKJoKurC319fdStWxcGBgbIz8/nZztv1KhRib/8y5oNnBBCCCHVl1olaNxIptK4ubnxI6Vq1aoFS0tL5ObmIj4+Hq9evUL9+vUllm5wcHCAjY2N3LOBc8ewtbWFSCTiZwPX0dGBpaUlPzkmUDASq3DNnLGxMR4+fIj379+XONFnWbOBE0IIIaT6UqsEzcrKCubm5qWWKTxEnZvpW19fX2I28MLJkqKzgXOjQbW0tFCnTh04Ojryo0E/fPgALS0tqbPKA/8tg5WdnV3ep4QQQggh1ZDcCZqMYwoUwiVT5SFLfEXLCAQCPiH79OkTjIyMisWhpaUlUaZGjRolLrLKGENmZibNMUSIElTkNYcQQmShiuuQzAkaNzooNzdX5XPoZGRk8DVlQqEQOTk5/CSPXPNnSkoK8vLyYGRkBC0tLWRnZyM2NhbGxsZ8LVxeXh6SkpJgYmICxhg+fvyIT58+8aMzgYKRGxkZGTAyMkJ+fj7evXuH7OxsiYVj4+PjYWRkBH19fb4PWlZWllIXyyakuuF+JGVmZir1msNNs1HSDyxCCCmKWwS+MkdKy5ygaWtrw9DQEB8+fICOjo5K+1Dl5uZKzPStra0NY2Nj2Nra8k9iXl4eEhISkJOTw/cdMzU1haWlJd/0mJeXhw8fPiAmJgYAYGhoiDp16kAoFPJlsrOz+YlsuabLunXrgjHGl8nJycGHDx8gEon4xZeLHqcs3Azm2dnZZb4BuEy+cAyEVEXGxsZISEiAWCyGoaFhuZMqsVjMf06lHUuez6G60MSYSdVVFb+fxGIxPnz4AENDwxK7NlUEmedBAwoSo1evXmncRI+aQCwWIyYmBg4ODmUmv7GxscjPz4dQKIS9vX0lRUhI5eNGSzPGlFbjpaWlVWIiI8/nUF1oYsyk6qqq309aWlqoW7cu39WpsIqaB02uBA0ouBhwtVREedLT0+Hl5YXw8HCJQQ7S+Pn5ISEhAbVq1cLFixcrKUJCVCc/Px8ikajcx9HW1i61lkmez6G60MSYSdVVVb+fdHV1S/wBpDYT1XJNeES5cnNz8ebNG35etdLExcUhLi4OIpGIXgtClEiez6G60MSYSdVF30/KQ/XhhBBCCCFqhhI0QgghhBA1QwkaIYQQQoiaoQSNEEIIIUTNqNVST4QQQog6Cw4ORmpqKkxNTREYGKjqcEgVRgkaIYQQIqPg4GDExcXBzs6OEjRSoaiJkxBCCCFEzVCCRgghhBCiZihBI4QQQghRM5SgEUIIIYSoGUrQCCGEEELUDCVohBBCCCFqhhI0QgghhBA1QwkaIYQQQoiaoQSNEEIIIUTNUIJGCCGEEKJmKEEjhBBCCFEzlKARQgghhKgZStAIIYQQQtQMJWiEEEIIIWqGEjRCCCGEEDVDCRohhBBCiJqhBI0QQgghRM1QgkYIIYQQoma0VR0AIYQQ9REcHIzU1FSYmpoiMDBQ1eEQUm1RgkYIIYQXHByMuLg42NnZUYJGiApREychhBBCiJqhBI0QQgghRM1QgkYIIYQQomYoQSOEEEIIUTOUoBFCCCGEqBlK0AghhBBSbsnJyXj//r2qw6gyNDZB69mzJxwdHaGvrw8bGxsMGzYM8fHxUssmJibC3t4eAoEAycnJEvfdu3cPfn5+MDAwgJ2dHebPnw/GmESZixcvonnz5tDX10e9evWwYcOGYucICQlBo0aNoKenh0aNGiE0NFRpj5UQQghRd1evXkVeXp6qw6gyNDZB69ChA/bt24cnT54gJCQEL168QP/+/aWWHT16NDw9PYttT01Nhb+/P2xtbREWFobVq1dj2bJlCA4O5su8evUKXbt2ha+vLyIiIjBz5kxMnDgRISEhfJnr169j4MCBGDZsGKKiojBs2DAMGDAAN2/eVP4DJ4QQQtTQhw8f+P8Xregg8tPYiWqnTJnC/9/JyQk///wzevfujby8POjo6PD3rV+/HsnJyZgzZw6OHz8ucYydO3ciOzsbW7duhZ6eHtzd3fH06VMEBwcjMDAQAoEAGzZsgKOjI1auXAkAcHNzQ3h4OJYtW4Z+/foBAFauXAl/f3/MmDEDADBjxgxcvHgRK1euxO7duyv4mSCEEEJU7+PHj/z/xWKxCiOpGjS2Bq2wT58+YefOnfDx8ZFIzh4+fIj58+dj+/bt0NIq/lCvX78OPz8/6Onp8dsCAgIQHx+P169f82U6d+4ssV9AQADCw8P5qtySyly7dq3EmHNycpCamipxI4QQQjRV4Rq0/Px8FUZSNWh0gjZ9+nQYGRnBwsIC0dHROHToEH9fTk4OBg8ejN9++w2Ojo5S93/37h1q1aolsY37+927d6WWEYlE/K+Fkspwx5Bm0aJFMDMz428ODg4yPmpCCCFE/VCCplxqlaAFBQVBIBCUegsPD+fLT5s2DRERETh16hSEQiGGDx/Ot3vPmDEDbm5uGDp0aKnnFAgEEn9z+xfermiZotsKmzFjBlJSUvhbTExMqXESQggh6owSNOVSqz5o48ePx6BBg0otU6dOHf7/lpaWsLS0RMOGDeHm5gYHBwfcuHED3t7eOHfuHO7du4d//vkHwH9JlaWlJWbNmoV58+ahdu3axWq5uCHCXI1YSWW0tbVhYWFRapmitWqF6enpSTStEkIIIZqscB80StDKT60SNC7hUgSXgOXk5AAomPYiKyuLvz8sLAyjRo3C5cuX4ezsDADw9vbGzJkzkZubC11dXQDAqVOnYGtryyeC3t7eOHLkiMS5Tp06BS8vL76/m7e3N06fPi0xcOHUqVPw8fFR6LEQQgghmoZq0JRLrRI0Wd26dQu3bt1C27ZtYW5ujpcvX2LOnDlwdnaGt7c3APBJGIfL7N3c3FCjRg0AwJAhQzBv3jyMHDkSM2fOxLNnz7Bw4ULMmTOHb54cN24c1qxZg8DAQHzzzTe4fv06Nm3aJDE6c9KkSWjXrh2WLFmCXr164dChQzhz5gyuXLlSCc8GIYQQonqUoCmXWvVBk5WBgQEOHDiATp06wcXFBaNGjYK7uzsuXrwoV7OhmZkZTp8+jdjYWHh5eeH7779HYGAgAgMD+TJ169bFsWPHcOHCBTRt2hQLFizA77//zk+xAQA+Pj7Ys2cPtmzZAk9PT2zduhV79+5Fq1atlPq4CSGEEHWUm5srMRsBJWjlp5E1aB4eHjh37pxc+7Rv317qxHkeHh64dOlSqfv6+fnhzp07pZbp379/iRPlEkIIIVVZ4f5nQEGCJhaLpU5xRWSjkQkaIYQQ+QQHByM1NRWmpqYSrQRVXXV93JWNa94UCAR8ZcjHjx9hbW2tyrA0GiVohBBSDQQHByMuLg52dnbVKlGpro+7snEJmlAohEgkAgDExsZSglYOVPdICCGEkHLhmjgLN2nGxsaqKpwqgRI0QgghhJQLV4NGCZryUIJGCCGEkHIp3MTJoQStfChBI4QQQki5UA2a8lGCpmEYY8jNzVV1GIQQQgiP+qApHyVoGmb06NESszUTQuTTs2dPODo6Ql9fHzY2Nhg2bBji4+Ollk1MTIS9vT0EAgGSk5Ml7rt37x78/PxgYGAAOzs7zJ8/v9hcixcvXkTz5s2hr6+PevXqYcOGDcXOERISgkaNGkFPTw+NGjVCaGio0h4rIZWFatCUjxI0DePr66vqEAjRaB06dMC+ffvw5MkThISE4MWLFyVOMj169Gh4enoW256amgp/f3/Y2toiLCwMq1evxrJlyxAcHMyXefXqFbp27QpfX19ERERg5syZmDhxIkJCQvgy169fx8CBAzFs2DBERUVh2LBhGDBgAG7evKn8B05IBSopQZM2QTyRESNqISUlhQFgKSkppZZ7//49A8AAsFq1alVSdIRUXYcOHWICgYDl5uZKfA7XrVvH/Pz82NmzZxkAlpSUxO+zbt06ZmZmxrKzs/ltixYtYra2tkwsFjPGGPvpp5+Yq6urxLm+/fZb1rp1a/7vAQMGsC5dukiUCQgIYIMGDZI5flmvHXZ2dgwAs7OzU0o5TaHsx1PVnh9lsba2ZgD4f7lbYmKiqkOrcLJ+BuVFNWgaxsrKCrq6ugCA7OxsFUdDiGb79OkTdu7cCR8fH+jo6PDbHz9+jPnz52P79u1Sl6q5fv06/Pz8JNb+DQgIQHx8PF6/fs2X6dy5s8R+AQEBCA8PR15eXqllrl27VmLMOTk5SE1NlbgRokpisRiJiYkA/qtB4/6lZk7FUYKmgQwMDAAAWVlZKo6EEM00ffp0GBkZwcLCAtHR0Th06JDE/aNHj8Zvv/0GR0dHqfu/e/cOtWrVktjG/f3u3btSy4hEIr5DdUlluGNIs2jRIpiZmfE3BwcHGR4xIRUnKSmJXxydS8y46TYoQVMcJWgaSF9fHwCQm5tbbIFaQqqjoKAgCASCUm/h4eF8+WnTpiEiIgKnTp2CUCjE8OHDJfrKNGzYEEOHDi31nAKBQOJvbv/C2xUtU3RbYTNmzEBKSgp/i4mJKTVOQioa1//M1NSUf+9SglZ+tBanBtLW/u9lO3LkCL7++msVRkOI6o0fPx6DBg0qtUydOnX4/1taWsLS0hINGzaEm5sbHBwccOPGDTRu3BgAcPDgQf5zxiVVlpaWmDVrFubNm4fatWsXq+V6//49gP9q0koqo62tDQsLi1LLFK1VK0xPT0+iaZUQVeMqCqysrPiuN5SglR8laBru4MGDlKCRao9LuBTBJWA5OTn8tqtXr8LY2BgAEBYWhlGjRuHy5ctwdnYGAHh7e2PmzJnIzc3l+4SeOnUKtra2fCLo7e2NI0eOSJzr1KlT8PLy4vu7eXt74/Tp05gyZYpEGR8fH4UeCyGqwNWgWVlZ8TW6lKCVHzVxarhTp04hIyND1WEQohFu3bqFNWvWIDIyEm/evMH58+cxZMgQODs7w9vbmy/XqFEjuLu7w93dHXXr1gUAuLm5wdraGgAwZMgQ6OnpYeTIkbh//z5CQ0OxcOFCBAYG8k0848aNw5s3bxAYGIhHjx5h8+bN2LRpE6ZOncqfZ9KkSTh16hSWLFmCx48fY8mSJThz5gwmT55ceU8KIeVUOEHjUIJWfpSgaTChUIjs7GycPHlS1aEQohEMDAxw4MABdOrUCS4uLhg1ahTc3d1x8eJFuZoNzczMcPr0acTGxsLLywvff/89AgMDERgYyJepW7cujh07hgsXLqBp06ZYsGABfv/9d/Tr148v4+Pjgz179mDLli3w9PTE1q1bsXfvXrRq1Uqpj5uQisQ1cRauxaYErfyoiVODGRgYID09HQcPHkTfvn1VHQ4has/DwwPnzp2Ta5/27dtLnWzTw8MDly5dKnVfPz8/3Llzp9Qy/fv3L3GiXEI0gbQaNJpmo/yoBk2DcaM5jxw5ws+rRAghhFSm0po409LSaK4+BVGCpsF0dXVhZWWF5OTkMn/JE0IIIRWBS9AKN3FqaWnB3NwcANWiKYoSNA0mEAjQs2dPAKAFlgkhhKhE4Wk2CrO3twdACZqiKEHTcH369AFQMN2GtH4yhBBCSEWS1sQJUIJWXjRIQMN16tQJRkZGiIuLw+3bt+Hl5aXqkEgVEBwcjNTUVJiamkqMTCSkutOEJfYq8/PLGCszQaPVLhRDCZqG09fXxxdffIF//vkHoaGhlKARpQgODkZcXBzs7OwoQSPk/z158gSfPn0CAIhEIhVHU7LK/PxmZGTwqwcUnSy6tBo0+hFYNmrirAIKN3MSQgipGIsXL+b/TyPnC3D9z/T09PjVNzhlJWjz5s1DcHBwxQepoShBqwK6du0KbW1tPHz4EE+fPlV1OIQQUuW8fv0aO3bs4P/Ozc1VYTTqo3DzJreKBof6oJUPJWhVQI0aNdCxY0cAVItGCCEVYcmSJcjPz+f/phq0AiX1PwMoQSsvStCqiN69ewOg6TYIIUTZ4uLisHnzZgAFy3wBBTVoNHJe+jJPHC5BS05ORnp6eqXGVRVQglZF9OrVCwBw48YNvH37VsXREEJI1bFs2TLk5ubC19cXRkZGAApGL758+VLFkaleaTVopqamMDExAVCQ5BL5UIJWRdja2vILLB8+fFjF0RBCSNXw/v17/PHHHwCA2bNnS/Szun37tqrCUhulJWgANXOWByVoVQg3mpOaOQkhlSE4OBhBQUFVeiTeihUrkJWVhRYtWsDf31/ivvDwcBVFpRzKeP2kLfNUGCVoiqN50KqQ3r174+eff8a5c+eQkpLC95UghJCKUNXny/v06RPWrFkDoHjtGVA1ErTyvn4lLfPEoQRNcVSDVoW4uLjA1dUVeXl5OHbsmKrDIYQQjbZ69Wqkp6fD09MT3bt3L3b/nTt3IBaLVRCZ+qAmzopDCVoVQ5PWEkJI+aWmpmLVqlUAgFmzZkFLq/jXZUpKCl68eFHZoakVStAqDiVoVQw33caxY8f45TcIIYTIZ926dUhKSoKrqyv69etX7H4dHR0ANFCgtGk2AMDBwQEAJWiK0NgErWfPnnB0dIS+vj5sbGwwbNgwxMfHSy2bmJgIe3t7CAQCJCcnS9x37949+Pn5wcDAAHZ2dpg/f36xuW0uXryI5s2bQ19fH/Xq1cOGDRsk7t+6dSsEAkGxmyoSJC8vL9jZ2SE9PR3nzp2r9PMTQoimy8jIwPLlywEAM2fOhFAoLFZGV1cXgOb3QyuPvLw8/juVatCUT2MTtA4dOmDfvn148uQJQkJC8OLFC/Tv319q2dGjR8PT07PY9tTUVPj7+8PW1hZhYWFYvXo1li1bJjGi5dWrV+jatSt8fX0RERGBmTNnYuLEiQgJCZE4lqmpKd6+fStx09fXV+6DloGWlhY/Jxo1cxJCiPz+/PNPfPz4EXXr1sXgwYOlluFq0KpzgsbVnmlpacHc3FxqGS5B+/jxI7XqyEljE7QpU6agdevWcHJygo+PD37++WfcuHGj2PIb69evR3JyMqZOnVrsGDt37kR2dja2bt0Kd3d39O3bFzNnzkRwcDBfi7ZhwwY4Ojpi5cqVcHNzw5gxYzBq1CgsW7ZM4lgCgQC1a9eWuJUmJycHqampEjdl4fqhHTp0SGJpEkIIIaXLzs7Gb7/9BgCYMWMGtLWlT3bA1aBV54ECXP+zmjVrSq1lBAqWIjQ0NARAk9XKS2MTtMI+ffqEnTt3wsfHh/9VAwAPHz7E/PnzsX37dqkdPK9fvw4/Pz/o6enx2wICAhAfH4/Xr1/zZTp37iyxX0BAAMLDwyWSwfT0dDg5OcHe3h7du3dHREREqTEvWrQIZmZm/I1rp1cGPz8/mJmZ4f3797hx44bSjksIIVXd1q1bER8fD3t7ewwfPrzEctra2jAwMEBaWhqePXtWiRGqj7Km2AAKKi+omVMxGp2gTZ8+HUZGRrCwsEB0dDQOHTrE35eTk4PBgwfjt99+g6Ojo9T93717h1q1akls4/5+9+5dqWVEIhH/5nR1dcXWrVtx+PBh7N69G/r6+mjTpk2pH9oZM2YgJSWFv8XExMj/BJRAR0eHHxJOk9YSQuSRm5sLANVyncm8vDwsXrwYAPDTTz9J/HgvSiAQoGnTpgCq70CBskZwcihBU4xaJWhBQUFSO9sXvhVu7582bRoiIiJw6tQpCIVCDB8+nL+ozJgxA25ubhg6dGip5yw68SC3f+HtZZVp3bo1hg4diiZNmsDX1xf79u1Dw4YNsXr16hLPq6enB1NTU4mbMhWebqM6XmgJIfJLT09HYmIiACAzM1PF0VS+nTt34s2bN7C2tsaYMWPKLO/l5QWg+vZDowStYqnVSgLjx4/HoEGDSi1Tp04d/v+WlpawtLREw4YN4ebmBgcHB9y4cQPe3t44d+4c7t27h3/++QfAf0mVpaUlZs2ahXnz5qF27dp8TRnn/fv3AP6rSSupjLa2NiwsLKTGqKWlhRYtWqi02jsgIAB6enp48eIF7t+/Dw8PD5XFQgjRDEuWLOH7UxXtz1vV5efnY+HChQCAqVOnwsDAoMx9KEErfZknDiVoilGrBI1LuBTBJWA5OTkAgJCQEGRlZfH3h4WFYdSoUbh8+TKcnZ0BAN7e3pg5cyZyc3P5Dp+nTp2Cra0tnwh6e3vjyJEjEuc6deoUvLy8JPq7FY0lMjJSpUmRsbExOnfujCNHjuDgwYOUoBFCShUdHS0x+Km6JWj79+/Hs2fPULNmTYwbN06mfZo3bw4AiIiIQH5+fokd5asqWfqgAZSgKUqtmjhldevWLaxZswaRkZF48+YNzp8/jyFDhsDZ2Rne3t4AAGdnZ7i7u/O3unXrAgDc3NxgbW0NABgyZAj09PQwcuRI3L9/H6GhoVi4cCECAwP55stx48bhzZs3CAwMxKNHj7B582Zs2rRJYlTovHnzcPLkSbx8+RKRkZEYPXo0IiMjZf6QVxRu0lrqh0YIKcuMGTOQnZ3NJxl5eXnVZnSiWCzGr7/+CgCYPHkyTExMZNrP1dUVhoaGSE9Px9OnTysyRLVETZwVSyMTNAMDAxw4cACdOnWCi4sLRo0aBXd3d1y8eLHUTp1FmZmZ4fTp04iNjYWXlxe+//57BAYGSiwaW7duXRw7dgwXLlxA06ZNsWDBAvz+++8SM0snJydj7NixcHNzQ+fOnREXF4dLly6hZcuWSn3c8urRowe0tLQQERGBN2/eqDQWQoj6unnzJnbt2gWBQICaNWsCKGgJePnypYojqxyHDx/G/fv3YWpqigkTJsi8n1AoxGeffQagejZzUoJWsdSqiVNWHh4ecs+S3759e6md5T08PHDp0qVS9/Xz88OdO3dKvH/FihVYsWKFXPFUBisrK7Rt2xaXLl3CoUOHMHHiRFWHRAhRM4wx/kfpiBEjcPr0af6+qKgo1K9fX1WhVQrGGH755RcABf2ga9SoIdf+zZs3x5UrV3D79m0MGzasAiJUX2Ut88ThErSEhASJLkWkdBpZg0ZkR82chJDS7Nu3D9euXYOhoSHfzMeJiopSUVSV5+TJk7h9+zYMDQ0xefJkufevzgMFZK1Bs7S0hK6uLhhjJS7JSIrTyBo0IrvevXsjMDAQly5dQmJiYokjTwkh1U92djamT58OoGBeSVtbW4n7q3qCxhjDggULABT0Ny4r0ZCmug4UEIvFUgcJBAYGIjU1VWLqKG6y2pcvXyI2NlZiNgZSMkrQqri6deuiSZMmiIqKwpEjRzBy5EhVh0QIURMrV67EmzdvYG9vL3U5vMjIyMoPqhJdvHgR165dg56eHn788UeFjtGwYUMYGxsjPT0djx8/RuPGjZUcpXpKTk7mlxIs3MRZuA93YYUTNCIbuRK0kp54aQovOE5Uq0+fPoiKisLBgwcpQSOEACjoD8TN+7Vo0SJ+vcTCoqOjkZSUVOJC2JqO63s2evToYrWHsuIGCly6dAnh4eHVJkHjas9MTExkGpxHAwXkJ1eCVtb6kpyiM+8T1erduzeCgoJw8uRJZGRkwMjISNUhEUJUbM6cOUhLS0OLFi0wZMiQYvcLhULk5+fj7t278PPzU0GEFev69es4e/YstLW18dNPP5XrWM2bN8elS5dw+/ZtjBgxQkkRqjdZ+59xKEGTn1wJ2vnz5ysqDlKBPD09UbduXbx69QqnTp3il4EihFRP9+7dw19//QWgoLVDS6v4eDEdHR3k5+cjKiqqSiZo3ICI4cOHw8nJqVzHqo4DBShBq3g0irMaEAgE/GjOgwcPqjQWQohqcdNqiMVifPnll2jbtq3UctxKKVWxH1pERASOHj0KLS0t/Pzzz+U+HjdQIDIyEiKRqNzH0wSyTrHBoQRNfuVK0JKTk7F8+XKMGTMG33zzDYKDg5GSkqKs2IgScQnakSNHqt0SLoSQ/2RnZ+PMmTPQ1dXFkiVLSizHJWhVcSQn1/ds0KBBaNCgQbmP16BBA5iYmCArKwuPHj0q9/E0AdWgVTyFE7Tw8HA4OztjxYoV+PTpEz5+/IgVK1bA2dm51EldiWq0adMGlpaWSEpKwuXLl1UdDiFERVJTUwEULGnELYEnDZegPXjwoErVCj148AAHDhwAAMycOVMpx9TS0uJr0apLM6eiCdrbt2+r1PupIimcoE2ZMgU9e/bE69evceDAAYSGhuLVq1fo3r27QpP9kYolFArRs2dPADRpLSHVmUgkgpWVFWbNmlVqOaFQCGNjY+Tk5ODJkyeVFF3F40au9u3bV6kjLrkE7fbt20o7pjrjEjRZmzitra2hra0NsViMd+/eVWRoVUa5atCmT58Obe3/xhlwo2Gqyy8ITcMNDjh48KDUZa8IIVVX4YXPFyxYIDGRqDQCgQBNmjQBUHX6oT179gx79uwBAMyePVupx65uAwWkTVJbGqFQyE9lQs2cslE4QTM1NUV0dHSx7TExMTAxMSlXUKRifP755zAyMkJsbGy1+ZVHCCnANW1qa2tj9OjRMu3DJWhVpR/a4sWLIRaL0a1bNzRr1kypx+YStMjIyGrRz1feJk6A+qHJS+EEbeDAgRg9ejT27t2LmJgYxMbGYs+ePRgzZgwGDx6szBiJkujr6+OLL74AQKM5CalOXr58iYyMDACAmZmZRMtHaapSgiYSibB9+3YAKLN5VxHOzs4wMzNDTk4OHj58KNe+wcHBCAoK0qgJ3ilBq3gKL/W0bNkyCAQCDB8+HCKRCIwx6Orq4rvvvsPixYuVGSNRot69e+Off/7BwYMH+ZFMhJCqzcnJCTVq1EBycjL09fVl3q8qJWjp6ekQiUTo1KkTvL29lX58gUCA5s2b49y5cwgPD+efO1kEBwcjLi4OdnZ2cq3YU5mCg4P5NTYDAwPl7oMGUIImL4Vr0HR1dbFq1SokJSUhMjISkZGR+PTpE1asWCHTsg9ENbp16wZtbW08ePAAz549U3U4hJBKIBQKFVpBxMPDA1paWkhISND4jt1cDaKy+54VVpUHCgQHB2PevHkIDg5GZmYmsrKyAMhXg+bg4ACAEjRZlWux9OzsbNy/fx/v37+HWCzG69ev+fu4EYNEvdSoUQMdOnTA6dOncfDgQUybNk3VIVUZRX9hEqLpDA0N0aBBAzx58gRRUVGoXbu2qkMqlzZt2lToqgjVZaAAV3umq6srV59zqkGTj8IJ2okTJzBs2DAkJiYWu08gEPCr3BP107t3b5w+fRqhoaGUoCmRJjRTECKvJk2a8AlaQECAqsORW+HvotmzZ1foWtFcghYVFYXc3Fzo6upW2LlUqXD/M3meT0rQ5KNwE+f48eMxYMAAvH37FmKxWOJGyZl669WrFwDgxo0bePv2rYqjIYSoM03vh5aeng6gYOLdik4w69atC3Nzc+Tm5uLBgwcVei5VkneZJw6XoMXFxdFUTzJQOEF7//49AgMDUatWLWXGQyqBnZ0dWrZsCcYYDh8+rOpwCCFqTJMTtKSkJL7vmYmJSYXWngH/DRQAqnYzpyIjOAGgdu3a0NLSgkgkkpiXj0incILWv39/XLhwQYmhkMpUeNJaQggpSdOmTQEAjx8/RnZ2doWeS9nTTWzatImvqZFn9Gp5VOWBAhxFEzRtbW3Y2NgAALW0yUDhPmhr1qzBl19+icuXL8PDw4Nft40zceLEcgdHKk7v3r0xY8YMnD17lu/YTgghRdna2sLCwgKJiYl48OABn4BUBGX349y7dy///4quPeNUh4ECikyxwbG3t0dcXBwlaDJQOEHbtWsXTp48CQMDA1y4cEHizS8QCChBU3Ourq5wdXXF48ePcezYMQwaNEjVIRFC1BC35NO5c+cQFRVVoQmaMr1+/VolSRKXoN29exc5OTlVctopeZd5Ksze3h43b96kBE0GCjdxzp49G/Pnz0dKSgpev36NV69e8beXL18qM0ZSQXr37g2AmjkJIaXTxH5o//zzDwBU+khKJycn1KxZE3l5ebh//36lnruyKNrECfw3UIAStLIpnKDl5uZi4MCB0NJS+BBExbgE7dixY8jJyVFtMIQQtcX1Q9OkRdO5BM3AwKBSzysQCKp8MyclaJVD4exqxIgREu37RPO0aNECtra2SEtLw7lz51QdDiFETRWuQdOE6RGio6Nx8+ZNCASCSk/QgKrfD03RaTYAStDkoXAftPz8fCxduhQnT56Ep6dnsUECmrToa3WlpaWFXr16Yf369QgNDeUXUieEkMLc3Nygo6ODlJQUREdHw8nJSdUhlerAgQMAAF9fX7x48aLSz1/VR3JSDVrlULgG7d69e2jWrBm0tLRw//59RERE8DdNqgav7rjpNg4dOkQfGEKIVLq6unBzcwOgGf3Q9u/fD6BgOihV4GrQ7t27V+FTk1Q2xhiSkpIAUIJW0RSuQTt//rwy4yAq4ufnBzMzM7x//x43b96Ej4+PqkMihKihpk2b4u7du4iMjFTrtZbj4uJw7do1AEDfvn2xZMmSSo/BwcEBlpaW+PjxI+7du4cWLVpUegwVhZtgViAQoGbNmnLvb2trq+yQqiy5a9BmzpyJW7duVUQsRAV0dXXRvXt3AEBoaKiKoyGEqCtNGcnJNW+2adMGdnZ2KomhKg8U4BK0mjVrQigUyr2/rq4urUAkI7kTtLdv36J79+6wsbHB2LFjcfToURoBqOG40ZyhoaEa0QGYEFL5NCVBU3XzJqeqJ2iKNG9yuGZOUjq5E7QtW7YgISEB+/btQ40aNfDjjz/C0tISffv2xdatW/nRHURzdOnSBXp6enjx4kWVXuCXEKI4LkF78eIF0tLSVByNdG/fvsWVK1cAFDRvqlJVHSjA9R2jBK3iKTRIQCAQwNfXF0uXLsXjx49x69YttG7dGn/++Sfs7OzQrl07LFu2DHFxccqOl1QAY2Nj+Pv7A6BJawkh0llaWvJNhnfv3lVxNNJxrQCtWrWCo6OjSmPhatDu37+PrKwslcaiTFwNmiJTbHAoQZONUmaZdXNzw08//YSrV68iJiYGI0aMwOXLl7F7925lHJ5UgsLNnIQQIo26N3NyzZtffvmliiMB7OzsYG1tjfz8fLVNaBVBTZyVR+nLAFhbW2P06NE4dOgQpk6dquzDkwrSs2dPaGlp4c6dO4iOjlZ1OIQQNaTOCVpCQgIuXboEAOjXr5+Ko6m6AwUoQas8cidoffv2LfM2YMAATJw4EUeOHKmImAEUJBSOjo7Q19eHjY0Nhg0bhvj4eKllExMTYW9vD4FAgOTkZIn77t27Bz8/PxgYGMDOzg7z58+X6Cj/9u1bDBkyBC4uLtDS0sLkyZOlniMkJASNGjWCnp4eGjVqpHE1UVZWVmjTpg0AauYkhEinzgnawYMHIRaL4eXlhTp16qg6HABVc6AANXFWHrkTNDMzszJvBgYGePbsGQYOHIg5c+ZURNzo0KED9u3bhydPniAkJAQvXrwocdTO6NGj4enpWWx7amoq/P39YWtri7CwMKxevRrLli2TWAUhJycHVlZWmDVrFn9xKur69esYOHAghg0bhqioKAwbNgwDBgzAzZs3lfNgKwk3aS0laKQqox93iuPW5Lx7967aTTSqTs2bnKo4UEDZNWg0c0ApWAX6999/mYODQ0Wegnfo0CEmEAhYbm6uxPZ169YxPz8/dvbsWQaAJSUlSdxnZmbGsrOz+W2LFi1itra2TCwWFzuHn58fmzRpUrHtAwYMYF26dJHYFhAQwAYNGiRz/CkpKQwAS0lJKbOsnZ0dA8Ds7OxkPr4sXrx4wQAwoVDIPn78qNRjVwcV9bqoQlV6LEUFBwez69evs9evX7OrV68yb29v5u3tzRgr/jns1asX++KLL4pdO1JSUlitWrXYoEGD2L1791hISAgzMTFhy5Yt48u8evWKTZw4kW3bto01bdpU6rXj2rVrTCgUsoULF7JHjx6xhQsXMm1tbXbjxg2ZH4+s1w5ZX9PSyolEImZgYMAAsMePHyv9faLo8d6/f8+EQiEDwJ4/f66UYyojxri4OAaAaWlpsYyMDKUcU5kxynNerqy2tjYDwE6ePKlwfJmZmQwAA8BsbGwUPo66kOf7Wx4K90H7+++/S7xv2rRpAAomCuSqeCvSp0+fsHPnTvj4+EisCfrw4UPMnz8f27dvh5ZW8Yd6/fp1+Pn5QU9Pj98WEBCA+Ph4vH79WubzX79+HZ07d5bYFhAQwM9mLU1OTg5SU1MlbqpWr149eHp6Ij8/H//++6+qwyGkQkyZMgWtW7eGk5MTfHx88PPPP+PGjRvIy8uTKLd+/XokJydL7Uu7c+dOZGdnY+vWrXB3d0ffvn0xc+ZMBAcH8zUCderUwapVqzB8+HCYmZlJjWXlypXw9/fHjBkz4OrqihkzZqBTp05YuXJlifGr8tohFArh4eEBQL2aObml6po1awZnZ2dVh8OztbWFjY0NxGJxpS2BmJ+fj8TERACASCRS+vGVUYNmYGDAfydXRIxVhcIJ2vjx46V+iU+ZMoVP3mrUqMHP6lwRpk+fDiMjI1hYWCA6OhqHDh3i78vJycHgwYPx22+/lTjc+t27d8VmNOb+fvfuncxxlHSc0o6xaNEiiWZhBwcHmc9XkaiZk1QnJf24e/z4sdr+uFP1tUMd+6GpY/Mmp7KbOfft28ev//nhwweld7VRRh80APwqBOrWVK5OFE7Q9uzZg6FDh/KjZgBgwoQJ2Ldvn8LrdAYFBUEgEJR6K9zZctq0aYiIiMCpU6cgFAoxfPhw/tfrjBkz4ObmhqFDh5Z6ToFAIPE3t3/R7WWRdpzSjjFjxgykpKTwt5iYGJnPFRgYiLlz5yIwMFCuGGXBTbdx8uRJZGZmKv34hKiD0n7cAQX9VtX1x115rh3KwCVolVUjVJbExEScPXsWgHqM3iyqMgcK5OfnY/78+fzfYrEYHTp0wOHDh5V+rvLUoAGUoMlC4cXSu3Tpgg0bNqB37944deoUNm/ejEOHDuH8+fNo2LChQsccP348Bg0aVGqZwqNzLC0tYWlpiYYNG8LNzQ0ODg64ceMGvL29ce7cOdy7dw///PMPgP8SL0tLS8yaNQvz5s1D7dq1i10I379/DwByrRVW0nFKO4aenp7Er295VERixmnSpAnq1KmD169f49SpU3zCRog6CwoKwrx580otExYWxn9ZTps2DaNHj8abN28wb948DB8+XKJFoGHDhmr746481w5l4AYKqEsN2uHDh5Gfnw9PT0+Fv3vkERgYiNTUVJiamspUvjJr0Pbt24fHjx9DIBCAMQY9PT1kZWWhT58+WLt2LcaNG6eU8xgbG0NfX79cx9DWLkg/qImzZAonaAAwaNAgJCUloW3btrCyssLFixdRv359hY/HJVyK4C6O3LqgISEhErM3h4WFYdSoUbh8+TLfR8Hb2xszZ85Ebm4udHV1AQCnTp2Cra2tXMO0vb29cfr0aUyZMoXfdurUKfj4+Cj0WFRJIBCgd+/eWLlyJUJDQylBIxpBWT/uGjduDKCgiZ/7AlG3H3eqxo2Ij4uLQ+3atVUcTeU3b8r7A5lL0B49eoT09HQYGxtXRFjIz8/HggULABQkUGlpabCwsECXLl2wefNmfPfdd4iJicEvv/wi94+IospbewZQDZos5ErQSnpjWltbo1mzZli3bh2/rfBUFcp269Yt3Lp1C23btoW5uTlevnyJOXPmwNnZGd7e3gBQrKMot0aom5sbatSoAQAYMmQI5s2bh5EjR2LmzJl49uwZFi5ciDlz5ki8gbmq/PT0dHz48AGRkZHQ1dVFo0aNAACTJk1Cu3btsGTJEvTq1QuHDh3CmTNn+DXhNE2fPn2wcuVKHDlyBCKRiP+iIkRdKfPHHQBcvXqV/yKlH3eSTExMUK9ePbx8+VLltR9JSUk4c+YMANUvjl4SGxsb2NnZIS4uDpGRkWjbtm2FnGf//v149OgRzM3Noa+vj7S0NAgEAvz1119wdHREUFAQFi5ciJiYGPz111/8+1YR5e1/BlCCJgu5vnkjIiKkbnd2dkZqaip/f3mz87IYGBjgwIEDmDt3LjIyMmBjY4MuXbpgz549clX9m5mZ4fTp0/jhhx/g5eUFc3NzBAYGFktEmzVrxv//9u3b2LVrF5ycnPjOwD4+PtizZw9mz56N//3vf3B2dsbevXvRqlUrpTzeytamTRtYWlri48ePuHz5Mjp06KDqkAhRirJ+3HFJWqNGjfgmLPpxV1yTJk3w8uVL5ObmqjSOI0eOIC8vD40bN4arq6tKYylN8+bNERcXh9u3b1dIgla471lgYCA2bNjA3ycQCDB37lw4ODhg7Nix2LFjB96+fYuQkBCFz6eMGjRq4pSBUiftIAqrqHlUFDVq1CgGgE2YMEHVoWiMqjR3WFV6LIXdvXuXdejQgdWsWZPp6emxOnXqsHHjxrHY2FjGmPTP4fnz54vNg8Ydy9fXl+np6bHatWuzoKCgYvMn4v/neip8c3Jykiizf/9+5uLiwnR0dJirqysLCQmR6zFV5jxonHnz5jEA/JxoqpoHrXv37gwACwoKUtoxK8L8+fMZADZ06FCp95c3xt27dzMArEaNGiw5ObnE4x07dowZGRkxAKxJkyasdu3acs+DBoCNGDFCoTgLs7Gx4Y+Xmppa7uOpUkV9f1PbFZGqd+/e2Lx5Mw4ePIhVq1ZVeK0oUR+MMWRkZAD4b0h9VeHh4YFz587JtU/79u2lznbu4eEhMYpdGmn7FdW/f3+1bZ4rCTeSU5W1HykpKTh16hQA9W3e5FTkQIGitWclzbkHAF988QUuXryIbt26ISoqim9mlJcymjgLT1/z5s0buLu7l/uYVY3SF0snVcPnn38OIyMjxMTE4M6dO6oOh1SSnJwcfPPNN/yyRunp6aoNiKglLkErOrlvZfr333+Rm5sLV1dXvslYXXEJ2uPHj5GWlqbUY//zzz949OgRatSogYkTJ8oUy/Xr1+Hi4sL3/5I30VZGE2dhb968UerxqgpK0IhUBgYG6NKlCwCatLa6SEhIQMeOHbFp0yZ+W3p6OpKSklQYFVFHTk5OpdbUVIbCozfVvYa/Vq1acHBwAGOsxL7cipCn9qywunXr4urVq/zkzPImjZSgVQ5K0EiJuCk21HnxZqIc4eHh8PLywrVr12BmZgYLCwsABU10FTkim2gmgUDA16KpQlpaGk6cOAFA/Zs3ORXRzPnPP//g4cOHMteeFWZhYcEndJmZmXj79q3M+yo7QZNn9Y3qhBI0UqJu3bpBW1sbDx48wLNnz1QdDqkgu3btgq+vL2JjY+Hi4oJbt25JTEK5atUqfPr0SYUREnWkygTt6NGjyMnJQYMGDfi1QdWdslcUKFx7NmXKFIVqNAvPerBmzRqZ91NGH7TCqAZNunIlaGfPnsXMmTMxZswYjBo1SuJGNJ+5uTnat28PAMWWwiGaLz8/H9OnT8dXX32F7OxsdO3aFTdv3pSYjV1HRwdpaWlYvny5CiMl6qhnz578/yt7ug1uhRhNaN7kKDtBK0/tmTTr16+Xuc8pNXFWDoUTtHnz5qFz5844e/YsPn78iKSkJIkbqRq4xdOpmbNqSU5ORo8ePbB06VIABes7Hj58uNivcBMTEwDA77//zs8HRghQMJDIwMAAQMH7qbJGdGZkZODYsWMANKd5E/ivifPp06dITU0t17HEYrFE7Rk3P5+ihEIhkpKSsHnz5hLLFB6RTE2clUPhBG3Dhg3YunUrbt68iYMHDyI0NFTiRqoG7lfy9evX5VoEmqivJ0+eoHXr1jh+/DgMDAywe/duLFy4UOqQe319fTRr1gzp6elYtmyZCqIl6oxL6PPy8rBixYpKOeexY8eQlZWFevXq8euCagJLS0s4OTkBQLlHxiu79oz7IbZixYoSE+3CM/7Lug6prBISEpCdna3UY1YFCidoubm5ar0cCVEOe3t7tGjRAowxHD58WNXhkHI6fvw4WrVqhSdPnsDe3h5XrlwpdQ1LgUDAL0K+Zs0afPjwobJCJSoSGBiIuXPnyrTmZOGkfs6cOXj+/HlFhgZAM5s3OcoYKCAWi/nP5OTJk8tdewYAhoaGsLS0xOvXr3HgwIESzwsUzF+mzOedO1Z0dLTSjllVKJygjRkzBrt27VJmLERNcc2cFTHdRnBwMIKCgmikYAVjjGHp0qXo1q0bUlJS0KZNG4SHh+Ozzz4rc9/u3bvDy8sLGRkZ+O233yohWqJKgYGBCAoKkmtRcD09PWRnZ2PcuHEyTc6rqMzMTPz7778ANKt5k6OMfmhc7ZmZmRkmTZqklLgEAgHGjx8PAPjtt9+kvoaFEzRl4pJ8auYsTuFnOjs7G8HBwfDz88OECRP4NSylrWVJNBs33cbZs2fL3XeiqODgYMybN48StAqUlZWFoUOHYvr06WCM4ZtvvsG5c+dQq1YtmfYXCAQICgoCAKxduxbv37+vwGiJJqpRowb09fVx9uxZbNu2rcLOc+LECWRmZsLJyYmvjdIk5U3QlN33rLDvv/8e+vr6CA8Pl7pCBpegKbr6QEm449FAgeIUTtDu3r2Lpk2bQktLC/fv30dERAR/4xYIJlWDm5sbXFxckJubi+PHj6s6HCKH2NhY+Pr6YteuXdDW1sbatWvxxx9/QFdXV67jdO3aFS1btkRmZiY/sIAQjra2Nt/sFhgYiISEhAo5D9e82b9/f41r3gTA11g/f/6cX61DHiEhIXjw4IFSa884VlZWGDlyJABI7W9aUTVo3KLpVINWnMLP9Pnz50u8ybvWHVF/XC0arSqgOa5duwYvLy/cvn0bFhYWOH36NL7//nuFvtgK16KtW7eOBoyQYgIDA9GsWTMkJSUpPXkACmqCjxw5AqCg/5kmsrCwQN26dQHIP1CgcN8zZdeecQIDAyEQCPDvv//i0aNHEvdxgwQqqomTatCKo4lqiUy4fmjcBJFEvW3atAnt27dHQkICPD09ER4ezs9pp6guXbqgVatWyMrKwpIlS5QTKKkytLW18ddff0EoFGLv3r18XzFlOXXqFNLT0+Hg4ICWLVsq9diVSdGBAhVZe8Zp0KAB/2O86NyHFd0HjRK04uR6pgMDA5GRkcH/v7QbqVpatGgBGxsbpKWl4fz586oOh5QgLy8PEyZMwJgxY5CXl4d+/frh6tWrqFOnTrmPXXhE54YNG+RaGoZUD5999hmmTJkCAPjuu++UujA417zZr18/jWze5CjSD60iRm6WZOrUqQCAHTt2SNSUq6qJszoPJJPrmY6IiEBeXh7//5Ju1Aet6tHS0kKvXr0A0KS16ioxMREBAQH8ki3z58/Hvn37YGxsrLRzdO7cGT4+PsjOzsbixYuVdlxSdcybNw/16tVDbGwsZs6cqZRj5uTk8NP8aGrzJkeRBK1w7dnkyZMrKLICPj4+8Pb2Rm5ursTyTxU9SCA+Pp7PLwqrzgPJ5ErQzp8/z2fu1Aet+uGaOQ8dOsR/WIl6uHfvHlq0aIHz58/D2NgYBw8exP/+9z+l/9otXIv2xx9/IC4uTqnHJ5rP0NAQf/zxB4CCUb/Xr18v9zFPnz6N1NRU2NraonXr1uU+nipxAwVevnwp06o7hUduVnTtGYerRVu3bh2//FNF1aBpaWlBT08PYrEYsbGx5TpWVattoz5oRGbt27eHmZkZEhIScOPGDVWHQ/7fgQMH4O3tjVevXqFevXq4fv06X9tZETp16oS2bdsiJyeHatGIVJ9//jlGjBgBxhjGjBlT7rU6CzdvKjtBqGzm5uZwdnYGIFs/tAMHDuD+/fuVUnvG6dWrF+rXr4+kpCRs2bIFQMUNEhAIBPwKC+UdyVnVats0+51OKpWuri66desGgEZzqgOxWIygoCD069cPGRkZ6NSpE27dugV3d/cKPW/hWrSNGzeW+1cvqZqWL18OKysrPHz4sFyJfG5uLg4dOgRA85s3ObI2cxbuezZp0qRKqT0DCpodub7kK1asQE5ODj95bUUkyFyCRgMFJFGCRuTCjfAJDQ2t0BnDSenS09PRv39/iYv3iRMnYGFhUSnn79ChA9q1a4fc3FwsWrSoUs5JNIuFhQV+//13AMCvv/5abNoGWZ09exbJycmoXbt2lVleUNaRnFztmampaaXVnnFGjBgBCwsLvHr1Cn/99Re/vSISNG4QE82FJokSNCKXLl26QE9PD8+fP8fDhw9VHU619PLlS3h7eyM0NBS6urrYvHkzVq5cyY+GqgyFa9H+/PNPWkePSDVw4EB07doVubm5+OabbxTqu8o1b/bt21fpHdRVRZYatKIjN83NzSslNo6hoSF++OEHAOD7wAGokBG0VIMmHSVoRC4mJib4/PPPAVAzpyqcO3cOLVq0wP3791G7dm1cuHABX3/9tUpiad++PTp06IC8vDwsXLhQJTEQ9SYQCLB+/XoYGRnh6tWr/OABWeXl5fHXmarSvAn8N1Dg9evXSExMlFomNDRUZbVnnB9++AH6+voVvrwbJWjSUYJG5Fa4mZNUDsYYVq9ejc6dO+PTp09o0aIFwsPD4e3trdK4uF/4mzdvposrkcrR0ZFvBp8+fbpcI3/Pnz+PT58+wcrKCr6+vhUVYqUzMzNDgwYNAEhv5iza96yya8841tbWGDFiRIWfh5o4pVNKgiYSifDgwQPs3bsX//vf//jpGEjV1LNnTwgEAty+fRsxMTGqDqfKy8nJwTfffIOJEyciPz8fQ4cOxcWLF2FnZ6fq0ODr64tOnTohLy8Pv/76q6rDIWrq+++/R6tWrZCWlobvv/9e5v6rVbF5k1NaM2doaCju3bun0tozDrf8U0XiatBiYmL40aJEgQTt5cuXOHToEH799VcMHjwYHh4eMDIygqenJ0aOHImjR4/C1NS0ImIlasLa2hpt2rQBQM2cFe3du3fo2LEjNm3aBC0tLSxbtgzbt2+HgYGBqkPjcb/0t2zZglevXqk4GqKOhEIh/vrrL2hra+Pw4cMICQkpcx+RSMTX0lel5k1OSQMFitae1axZs9JjK6xhw4YVOm0PANja2kJbWxsikYhWKClErgRt6NChaNCgAfr164clS5Zg3759qFu3Lv7++288ePAA6enpuHPnDrZt21ZR8RI1wdWSUoJWccLDw9GiRQtcu3YNZmZmOHbsGH788Ue1W+amTZs28Pf3h0gkolo0UiJ3d3fMmDEDADBhwoQyJ2m9ePEiPn78CAsLC/j5+VVGiJWqpBo0dao946xatQqGhoYVdnyhUAgHBwcA1MxZmFwJ2j///IPVq1cjPT0d8fHxGD9+PE6dOoWwsDA4OTlVuSpoUjKuH9rFixdL7ORKFLdr1y74+voiNjYWrq6uuHXrFgICAlQdVom4X/xbt27FixcvVBwNkSYwMBBz585V6VrJM2fOhIuLC969e4effvqp1LJc82afPn0qdYRyZWnWrBkAIDo6mm/WY4zxIybVofaM4+joWOH94GigQHFyJWjTpk3D8OHDoa+vD2NjY6xatQpXr17F+fPn0ahRI5w4caKi4iRqpl69evD09ER+fj6OHj2q6nCqjPz8fEyfPh1fffUVsrOz0a1bN9y4cQMNGzZUdWil8vb2RpcuXZCfn49ffvlF1eEQKQIDAxEUFKTSBE1fXx9//vknAOCvv/7ChQsXpJZjjOHAgQMAqmbzJgCYmprCxcUFAPg1KLOzs3H37l2YmJioTe1ZZaEErTi5ErQFCxYUW3i5efPmuHXrFiZPnoyBAwdiyJAh+PDhg1KDJOqJq0WjZk7lSE5ORo8ePbB06VIAwIwZM3Do0CGYmZmpODLZcLVoO3bswPPnz1UcDVFXvr6+GDduHABg7NixyMrKKlYmNzcX79+/h7m5OTp06FDZIVYarpmTWworNTUVgHrVnlUWGslZnFJGcQoEAkyaNAkPHz5ETk4OXF1dlXFYoua4fmgnTpxAZmamiqPRbE+ePEGrVq1w/PhxGBgYYM+ePVi4cKFGdRto2bIlunbtivz8fCxYsEDV4RA1tnjxYtja2uLZs2dS3ytc0ta7d2/o6OhUdniVhhsowNWgiUQimJiYYMqUKaoMSyWoBq04uRI0Hx8ffP/999i4cSNu3rxZ7JePnZ0dQkJCsH37dqUGSdRTkyZN4OTkhKysLJw+fVrV4WisY8eOoWXLlnj69CkcHBxw5coVDBw4UNVhKSQoKAgA8Pfff+Pp06eqDeb/BQcHIygoqMosoFwVmJmZYe3atQCA3377DVFRURL3c98tVbV5k1O0Bg2onrVnANWgSSNXgtarVy8kJydj1apVaNu2LUxNTeHm5oZBgwZh8eLFOHHiBN6+fcsvqE2qNoFAQJPWlgNjDEuXLkX37t2RmpqKtm3bIiwsjJ9lXBO1aNEC3bt3h1gsVptatODgYMybN48SNDXTu3dv9OvXDyKRCGPGjJGY/0osFsPMzAydOnVSYYQVr1mzZhAIBPwSWAKBoFrWngH/1aBFR0fTOs//T64Ebfr06di1axcePHiAGzduoFatWmjWrBn09PSwc+dOdO3aFfb29qhVq1ZFxUvUDNfMeeTIEYhEIhVHozkyMzPx1VdfYfr06WCMYezYsTh79myV+OxwtWi7du3C48ePVRsMUWurV6+GmZkZwsPD+YXVOb169YKurq6KIqscxsbGEl2CjI2Nq2XtGQDY29tDIBAgOzu7wpeW0hQK90EbO3Ys1q5di127dmHbtm24d+8e/v33X9jY2OCbb75RZoxEjbVp0wYWFhb49OkTLl++rOpwNEJMTAx8fX2xe/duaGtrY926ddiwYUOV+TJq3rw5evXqBbFYLLHIMiFF2djY4LfffgMAzJ49W+JHXlVv3uRwzZwAYGRkpMJIVEtXV5dfHYWaOQsonKA9evQInp6eEtu6du2KdevW4ebNm+UOjGgGbW1t9OzZEwCN5pTF1atX0aJFC9y5cweWlpY4c+YMvvvuO7WbfLa8uFq0PXv24OHDh6oNhqi10aNHw8/PD5mZmfj48SOAgqY+f39/FUdWOfr27cv/X5MGBVUEdRsooOr+qwonaK1atcKGDRuKbffw8EBERES5gpJFz5494ejoCH19fdjY2GDYsGGIj4+XWjYxMZGvPk1OTpa47969e/Dz84OBgQHs7Owwf/58ifbvt2/fYsiQIXBxcYGWlpbUuWm2bt0KgUBQ7Jadna3Mh6y2Ck+3QX0HSvbXX3+hQ4cOSEhIgKenJ8LCwqrkDOkA0LRpU/Tp00di4k1CpNHS0sLGjRuhp6fH90PT19eHnp6eiiOrHL1794aNjY2qw1AL6pigqbL/qsIJGtcsM3LkSNy9exdisRjZ2dlYtmxZpVTTdujQAfv27cOTJ08QEhKCFy9eoH///lLLjh49ulhtH1Aw54y/vz9sbW0RFhaG1atXY9myZRIvRk5ODqysrDBr1iw0adKkxHhMTU3x9u1biZu+vn75H6gG8Pf3h6GhIaKjoyslOdc0eXl5mDBhAr755hvk5eWhf//+uHbtGj9qqariatH27duHBw8eqDYYotYaNmyIOXPm8H+r01qzlUFLSykzXmk8GskpSeF3hZubG27evImYmBg0bdoUBgYGMDExwebNm7Fo0SJlxijVlClT0Lp1azg5OcHHxwc///wzbty4wc8nw1m/fj2Sk5MxderUYsfYuXMnsrOzsXXrVri7u6Nv376YOXMmgoOD+ZqgOnXqYNWqVRg+fHipE4YKBALUrl1b4laanJwcpKamStw0lYGBAbp06QKAmjmL+vjxIwICArBmzRoABZM979u3r1r0NfH09ES/fv3AGOMnsSWkJNOmTeNrzarLj1siSd1q0FRN7gRt5syZuHXrFgDA1dUVZ8+exatXr7B//36Ehobi5cuXGDJkiNIDLc2nT5+wc+dO+Pj4SExq+PDhQ8yfPx/bt2+X+gvl+vXr8PPzk6hKDwgIQHx8vNwZfHp6OpycnGBvb4/u3buXWZO0aNEimJmZ8TduoVhNRdNtFHfv3j20aNEC58+fh7GxMQ4ePIjZs2dXuf5mpZk7dy4AYP/+/bh3756KoyHqTEdHB5aWlgBQrT4j5D9UgyZJ7gTt7du36N69O2xsbDB27FgcO3YMtWvXRs+ePfntlWX69OkwMjKChYUFoqOjcejQIf6+nJwcDB48GL/99hscHR2l7v/u3bti0xpwf797907mOFxdXbF161YcPnwYu3fvhr6+Ptq0aYNnz56VuM+MGTOQkpLC32JiYmQ+nzrq3r07hEIh7t+/T8v8ADhw4AC8vb3x+vVrODs748aNG+jVq5eqw6p0Hh4e/Gg8rsmTEEKkKVyDRv2ZFUjQtmzZgoSEBOzbtw81atRAYGAgLC0t0bdvX2zdupUfhaOIoKAgqZ3tC9/Cw8P58tOmTUNERAROnToFoVCI4cOH8y/qjBkz4ObmhqFDh5Z6zqK/1Lj95fkF17p1awwdOhRNmjSBr68v9u3bh4YNG2L16tUl7qOnpwdTU1OJmyYzNzdH+/btAVAzZ2pqKvr164eMjAx8/vnnuHXrFho3bqzqsFRm7ty5EAgEOHDgACIjI1UdDqlmAgMDMXfuXJUuEk9kw1WmpKenIykpScXRqJ5CfdAEAgF8fX2xdOlSPH78GLdu3ULr1q3x559/ws7ODu3atcOyZcsQFxcn13HHjx+PR48elXpzd3fny1taWqJhw4bw9/fHnj17cOzYMdy4cQMAcO7cOezfvx/a2trQ1tbmZ6S2tLTkm11q165drKaMmyCvPBOGamlpoUWLFqXWoFVF3KS11TVB42YDT0tLAwBMnjwZx48fr7YTT3IaN27ML11FfdFIZQsMDERQUBAlaBrAwMCA/+6lZk5AW94dEhMTYWFhIbHNzc0Nbm5u+Omnn/DhwwccPnwYhw8fBgCpnfNLYmlpyfdBkBdX85WTkwMACAkJkVgrNCwsDKNGjcLly5fh7OwMAPD29sbMmTORm5vLTxJ66tQp2NralmuEHWMMkZGR8PDwUPgYmqhXr14YP348rl27hoSEhCoxK76s7t+/jw8fPvB/b9myBSNHjlRdQGpmzpw52Lt3Lw4ePIiIiAg0a9ZM1SERQtSQk5MTEhIS8ObNG41e9k4Z5K5Ba9CgAdauXcvXFhRlZWWF0aNH49ChQ3IlZ/K4desW1qxZg8jISLx58wbnz5/HkCFD4OzsDG9vbwCAs7Mz3N3d+VvdunUBFCST1tbWAIAhQ4ZAT08PI0eOxP379xEaGoqFCxciMDBQookzMjISkZGRSE9Px4cPHxAZGSkx+ea8efNw8uRJvHz5EpGRkRg9ejQiIyMxbty4Cnn86sre3h4tWrQAY4xP0Ks6xhjWrl0LLy8vfhZ0KysrSs6KcHNzw+DBgwFQXzRCSMloJOd/5E7Qpk6dihkzZqBp06a4ePFiRcRUJgMDAxw4cACdOnWCi4sLRo0aBXd3d1y8eFGuyQ3NzMxw+vRpxMbGwsvLC99//z0CAwOLVYU3a9YMzZo1w+3bt7Fr1y40a9YMXbt25e9PTk7G2LFj4ebmhs6dOyMuLg6XLl1Cy5YtlfaYNUXhSWuruo8fP/K1hjk5Ofx7r6os2aRsc+bMgZaWFg4fPozbt2+rOhxCiBqikZz/UWiajWfPnsHLywudOnXCwIEDERsbWxGxlcjDwwPnzp1DYmIisrOz8erVK6xfv55fx0ua9u3bgzGGGjVqFDvWpUuXkJ2djbdv3/IdmgtjjBW7FX7zrFixAm/evEFOTg7ev3+PkydP8jV51Q2XoJ05c0aj53Yry5kzZ+Dp6YkjR45AV1cXq1atKtb0TyS5uLjwU/Bw/UAJIaQwqkH7j0KDBGrVqoXNmzcjLCwM7969g6urKxYsWMD3/yLVl5ubGxo2bIjc3FycOHFC1eEoXW5uLqZPn47OnTvj7du3cHNzw61btzBx4kSau0kGc+bMgVAoxNGjR/n5FAkhhMPVoFGCVo6VBICCpr+LFy9i69at2Lp1K1xdXWmi0mpOIBBU2Ulrnz17hjZt2mDp0qVgjGHcuHEIDw8vdQkwIqlBgwb81DfUF40QUhRXg0ZNnOVM0Dj9+/fHo0eP8O233+Lrr7+Gv7+/Mg5LNBQ33cbRo0erRK0qYwxbt25Fs2bNEB4ejpo1a+LAgQNYv349DA0NVR2exvnf//4HoVCI48eP89PiEEII8F+ClpSUVKW7yciiXAlaTk4OIiMjsWPHDvzvf//D5cuXoauri3PnzikrPqKBWrZsCRsbG6SlpeH8+fOqDqdckpOTMWTIEHz99dfIyMhA+/btERUVxSehRH7Ozs4YPnw4AKpFI4RIMjEx4eeOrO7NnHInaPPmzUP//v3h6uoKY2NjfPbZZ5g0aRJu3LiBunXrYsGCBbh8+XJFxEo0hJaWFr+skSaP5rx27RqaNm2KPXv2QCgU4tdff8WZM2dgb2+v6tA03uzZs6GtrY2TJ0/i+vXrqg6HEKJGaKBAAbknqj1w4AA8PT0xatQoeHh4wMPDg76wSDG9e/fGhg0bcOjQIaxbt07qYvXqSiQSYeHChZg/fz7y8/NRr1497Nq1C61atVJ1aFVGvXr1MGLECGzatAlz587FqVOnVB0SIaQSBQYGIjU1Veoyh05OToiIiKAETZ7CPj4+aNOmDZo2bYomTZrA09MTBgYGFRUb0WAdOnSAqakp3r17h5s3b2rMtCPR0dH46quvcOXKFQDA0KFDsXbtWo1fK1UdzZ49G9u2bcPp06dx5coVtG3bVtUhEUIqSWlLb9FcaAXkqtbo1asXkpOTsWrVKrRt2xampqZwc3PDoEGDsHjxYpw4cQJv376tqFiJBtHV1UW3bt0AaE4z5z///IMmTZrgypUrMDExwY4dO7Bjxw5KzipInTp1MGrUKAA0Lxoh5D/UxFlArgRt+vTp2LVrFx48eIAbN26gVq1aaNasGfT09LBz50507doV9vb21WoNRlKywtNtcGulqqOMjAyMGTMGX375JZKTk9GqVStERETw00GQijNr1izo6Ojg3LlzuHTpkqrDIYSoAUrQCsjdB40zduxYrF27lu8MDgDHjh3D2LFjaR1CAgD44osvoKuri2fPnuHRo0do1KiRqkMq5s6dOxg8eDCePn0KgUCAmTNnYu7cudDR0VF1aNWCo6MjRo8ejQ0bNmDu3LkaP+qXEHVQWv8uTVC4ibM6X4sV7rn96NEjeHp6Smzr2rUr1q1bh5s3b5Y7MKL5TExM8PnnnwNQv0lrxWIxli9fjtatW+Pp06ews7PDuXPn8Msvv1TrC4IqzJw5E7q6urhw4QIuXLig6nAI0XiBgYEICgoqtZ+XOuNq0N6/f6/WrS8VTeEErVWrVtiwYUOx7R4eHoiIiChXUKTq4OYLU6d+aO/evcMXX3yBqVOnIi8vD3369EFUVBTat2+v6tCqJQcHB4wZMwZAQV+06nxBJoQA5ubmMDExAVAwqr66UjhBW7duHTZs2ICRI0fi7t27EIvFyM7OxrJly2BkZKTMGIkG69GjBwQCAcLDwxETE6PqcHDs2DF4enri1KlTMDAwwB9//IGQkBBa6FzFZsyYAV1dXVy6dIkmuiakmhMIBHwtWn5+voqjUR2FEzQ3NzfcvHkTsbGxaNq0KQwMDGBiYoLNmzdj0aJFyoyRaLBatWqhTZs2AIBDhw6pLI7s7GxMmjQJ3bp1w4cPH+Dp6Ynw8HCMHTuWFjlXA/b29vj2228BUC0aIQSUoKGcSz25urrizJkzeP36Nfbv34/Q0FC8fPkSQ4YMUVZ8pArgRnOqqpnz4cOHaNWqFX7//XcAwOTJk3Hz5k21HLRQnf3888/Q19fH1atXcebMGVWHQwhRIW6gADVxlpOjoyN69uyJ7t27w8bGRhmHJFUIl6BduHABnz59qrTzMsbwxx9/wMvLC3fv3oWVlRWOHj2KFStWQF9fv9LiILKxtbWlWjRCCACqQQOUlKARUhpnZ2d4eHggPz8fR48erZRzJiYmol+/fhg3bhyysrLQuXNn3L17F127dq2U8xPFTJ8+Hfr6+rh+/Tot/0RINVaRCVpwcDCCgoIQHBys9GMrEyVopFIUnrS2op0/fx5NmjRBaGgodHR0sHz5chw/fhy1a9eu8HOT8rGxscF3330HoOJq0Xr27AlHR0fo6+vDxsYGw4YNQ3x8vNSyiYmJsLe3h0AgQHJyssR99+7dg5+fHwwMDGBnZ4f58+dLxHvgwAH4+/vDysoKpqam8Pb2xsmTJ4udIyQkBI0aNYKenh4aNWqkdlPSEKIKFdnEGRwcjHnz5lGCRgjw33QbJ06cQGZmZoWcIy8vD7NmzUKnTp0QFxcHFxcX3Lx5E4GBgRq1WHt1N336dBgYGODmzZs4fvy40o/foUMH7Nu3D0+ePEFISAhevHiB/v37Sy07evToYvM9AkBqair8/f1ha2uLsLAwrF69GsuWLZO44F+6dAn+/v44duwYbt++jQ4dOqBHjx4S0xBdv34dAwcOxLBhwxAVFYVhw4ZhwIABNJckqfa4GjSxWKziSFSIEbWQkpLCALCUlBRVh1IhxGIxc3JyYgDYoUOH+O12dnYMALOzsyvX8Z8/f85atmzJADAAbMyYMSw9Pb28YctFWY9FHaj6sUydOpUBYF5eXkwsFpfrWGU9lkOHDjGBQMByc3MlPofr1q1jfn5+7OzZswwAS0pK4vdZt24dMzMzY9nZ2fy2RYsWMVtb21LjbdSoEZs3bx7/94ABA1iXLl0kygQEBLBBgwbJ/PhUee1Q9vtE1e87VVHV45bnvJUdo1gsZvr6+vw1XZkxKrtcRX0GqVqBVAqBQFBhzZx///03mjVrhlu3bqFGjRrYv38//vzzT5qPT4NNmzYNhoaGCA8Pr9B+i58+fcLOnTvh4+MjsYLE48ePMX/+fGzfvl1q7ev169fh5+cHPT09fltAQADi4+Px+vVrqecSi8VIS0tDzZo1JY7TuXNniXIBAQG4du1aiTHn5OQgNTVV4kaIIgIDAzF37ly1XHGg8Fxo1RUlaKTScAnakSNHlNKvIDU1FUOHDsWwYcOQlpYGX19fREVFldhcRTSHtbU1xo8fDwAICgpSel+06dOnw8jICBYWFoiOji42R9/o0aPx22+/wdHRUer+7969Q61atSS2cX+/e/dO6j7Lly9HRkYGBgwYUOZxSjoGACxatAhmZmb8zcHBoeQHSkgp1H1JKErQCKkkbdu2hYWFBRITE3HlypVyHevGjRto2rQpdu7cCaFQiPnz5+P8+fMlfqESzTNt2jQYGRnh9u3bOHLkSKllg4KCIBAIpN7i4uIAALm5uRLHjoiIwKlTpyAUCjF8+HCJJLBhw4YYOnRoqecsOsExt7+0iY93796NoKAg7N27F9bW1mUep7TJk2fMmIGUlBT+pg4rdBBSEbiBArKIj49HRkZGxQWjApSgkUqjra2NHj16AFB80tr8/HwsXLgQbdu2xatXr1CnTh1cunQJ//vf/yAUCpUYLVE1S0tLTJgwAUDZtWjjx4/Ho0ePpN64hKhwE6alpSUaNmwIf39/7NmzB8eOHcONGzf4+w8ePAhtbW1oa2ujU6dO/D5z584FANSuXbtYLdf79+8BoFiN2N69ezF69Gjs27cPn3/+ucR9JR2n6DEK09PTg6mpqcSNkKpIlhq0jIwMzJs3Dw0aNCg20lrTaas6AFK99O7dG1u3bkVoaChWrFgh176xsbEYNmwYLly4AAAYNGgQNmzYADMzswqIlKiDqVOnYs2aNYiIiMChQ4f+r717j6qqzP8H/j7cDoiCKF5AQI1SILFlonLQIpciziK1abnwMqIGTjqhgzJjiqKC3xnE8VYxWtmYZqOICoZTOoLjBRQvqKAYamaaVzQ1PEgKIc/vD39nx5HD4SKw9zm8X2vtFWefZz/787DdTx/25Xmk2+TPcnZ2hrOzs8HvdIlZTVeldIlfWVmZtO7w4cNo3bo1ACA3Nxfh4eHIzs6Gp6cnAECj0WDevHkoLy+HjY0NACAjIwOurq56f/UnJycjPDwcycnJCAkJqbZvjUaDzMxMzJo1S1qXkZGBgIAAg7EqTXR0NLRaLZNEahLGErTKykps3LgR8+fPr3GYHJPXqK8cUIOZ+1ucOr/88oto1aqVACBOnTpV57dk0tLShJOTkwAgWrduLb744ovnfruvsZnTG2hKasv8+fMFANG7d2/x5MmTem9ftS3Hjh0TSUlJIi8vT1y5ckXs27dPDBo0SHh6eorHjx8bPA/3799f7S3O4uJi0alTJzFu3DhRUFAg0tLShIODg1i+fLlUZvPmzcLKykqsXr1a3Lp1S1qKi4ulMocPHxaWlpYiMTFRnDt3TiQmJgorKytx9OjROrfPnPoOJf27a06m0G45Yjx06JDBtzj37dsn+vTpI33XvXt3sWrVKumzq6ur0XpN5S1OJmgKYU6dbG1+//vfCwBi4cKFtZ4ApaWlYurUqdKJ5+fnJy5evNjMEdeNKXSydbVixQqxaNEisWLFCrlDEffu3RMODg4CgNi+fXu9t696XM6cOSMGDx4s2rVrJ9RqtejWrZuYNm2auH79uhDC8HloKEETQogzZ86I1157TajVatG5c2cRFxen90dDYGCg9O+26jJp0iS9erZt2yZ69uwprK2thZeXl0hNTa1X+8yp7zCnc6g+TKHdcsR47do1vaTr/PnzYuTIkdI6R0dHsWzZMvH48WNRWVkpLCwsBADRoUMHo/UyQaN6MadOtjYbN24UAISvr6/REyA/P194eXkJAEKlUok5c+aIsrIyGSKuG1PoZE3VggULBADRq1evel9Fq89xMcXz0BRjrklLPYdMod1yxFhRUSElY3Z2dsLKykoAEJaWlmL69Onip59+0iuvVqulxM0YU0nQ+JIANbuQkBBYWlqioKDA4HAbQgh8+OGH6N+/P86fPw8XFxdkZmYiMTFRet6HWpZZs2bB0dERZ8+eRWpqqtzhEFEzsLS0lF7+evToESoqKjBixAicPXsWSUlJ1Z471f3/4ddff232WJsCEzRqdu3atUNgYCCApyddVXfu3EFISAhmzpyJ8vJyjBw5EmfOnJHepKOWycnJCTNnzgQAxMfHt+zpX4haEN1LPtbW1ti7dy927twJLy8vo2WrDqljypigkSx0c3M+fvxYWrdnzx707t0bu3fvhq2tLVavXo2vvvqqxrfzqGWZOXMmHB0d8e2332Lbtm1yh0NEzcDJyQkA0KFDh1r/UNddQauoqEBJSUmTx9bUmKCRLEaNGgXgt790Hjx4gOHDh+P27dvo1asXcnNz8d577xkdsJNalrZt2+Ivf/kLgKfjoj158kTmiIioqemmWqvL/wuqjoV56tSpJoupuTBBI1m4u7vDz89P+vzw4UMATwccPX78OHr16iVXaKRgUVFRcHJywvnz55GSkiJ3OESkULm5uXKH8NyYoJFsqg46amFhgZ07dyIpKQl2dnbyBUWK5uDgIF1FW7x4Ma+iEZFBTNBkNHLkSHh4eMDW1hYuLi4ICwurcTThe/fuwc3NDSqVqtpUEAUFBQgMDISdnR26dOmCxYsX600pk5aWhqCgIHTo0AEODg7QaDTYs2dPtX2kpqbCx8cHarUaPj4+2LFjR6O21xyFhYVJl687duwoTQNFZMyMGTPQrl07XLhwAcnJyXKHQ0QKxARNRoMHD8bWrVtx4cIFpKam4tKlSxg9erTBshEREejdu3e19VqtFkFBQXB1dUVubi6SkpKwfPlyrFy5UiqTlZWFoKAg7Nq1CydPnsTgwYMxYsQI5OXlSWWOHDmCMWPGICwsDKdPn0ZYWBhCQ0Nx7Nixxm+4GfHw8EDnzp0BgPNoUp05ODjgr3/9K4CnV9EMDdVCRC3b5cuXcffuXbnDeD6NOqqajNLT04VKpRLl5eV669esWSMCAwPF//73v2qjga9Zs0Y4OjqKx48fS+uWLFkiXF1djU4j5OPjI+Lj46XPoaGhYvjw4XplgoODxdixY+scvzkNNlkfpjBAY12ZU1uUTqvVivbt2wsA4osvvjBalgPVmo6Weg6ZQrvlml2kPr8bXVndgLa7d+9+rjo5UG0juH//PjZt2oSAgABpHBQAKCwsxOLFi7Fx40bpVlpVR44cQWBgINRqtbQuODgYN2/exJUrVwzuq7KyEiUlJWjXrp1ePcOGDdMrFxwcjJycnBpjLisrg1ar1VuIqG7atGmD2bNnA+BVNKLmEB0djbi4OERHR8sdSq10eYCp3+Y06QRtzpw5sLe3R/v27XH16lWkp6dL35WVlWHcuHFYtmwZPDw8DG5fVFSETp066a3TfS4qKjK4zYoVK1BaWorQ0NBa66mpDgBYsmQJHB0dpcXd3d14Y4lIT2RkJDp06IBLly7hyy+/lDscIlII3XhoTNAaUVxcHFQqldHlxIkTUvnZs2cjLy8PGRkZsLS0xMSJE6UH/GNiYuDt7Y0JEyYY3eezY6votjc05kpycjLi4uKQkpKCjh071lqPsXFbYmJi8ODBA2m5du2a0TiJSF/r1q3x/vvvAwD+7//+z2ymdyGi51P1Cpqo8tKfqbGSO4Cqpk+fjrFjxxot061bN+lnZ2dnODs7o0ePHvD29oa7uzuOHj0KjUaDffv2oaCgANu3bwfwW+Ll7OyM+fPnIz4+Hp07d652levOnTsAUO2KWEpKCiIiIrBt2zYMHTpU77ua6nm2jqrUarXerVUiqr8//elPWLZsGS5fvoyNGzciIiJC7pCISGbW1tawtLREUVERbty4ATc3N7lDahBFXUFzdnaGl5eX0cXW1tbgtroErKysDMDTYS9Onz6N/Px85Ofn41//+hcAIDs7G5GRkQAAjUaDrKwsvXm7MjIy4OrqqpcIJicnY/Lkydi8eTNCQkKq7Vuj0SAzM1NvXUZGBgICAhr+yyCiWtnb22POnDkAgL/97W9mMwcfETWchYWFNNi5Kd/mVFSCVlfHjx/HP//5T+Tn5+PHH3/E/v37MX78eHh6ekKj0QAAPD090atXL2np3r07AMDb21u6PTl+/Hio1WpMnjwZZ8+exY4dO5CQkIDo6Gjp9mRycjImTpyIFStWwN/fH0VFRSgqKsKDBw+keKKiopCRkYGlS5fi/PnzWLp0Kfbu3StN7kxETWfatGno1KkTrly5gi+++ELucIhIAfr16weACVqzs7OzQ1paGoYMGYKePXsiPDwcvXr1wsGDB+t129DR0RGZmZm4fv06/Pz88N577yE6OlrvLZVPP/0UFRUViIyMhIuLi7RERUVJZQICArBlyxasX78evXv3xoYNG5CSkoIBAwY0aruJqLpWrVph7ty5AHgVjYie0iVox48flzmShlPUM2h15evri3379tVrmzfeeMPgw4K+vr7IysqqcbsDBw7Uqf7Ro0fXOFAuETWtqVOn4h//+AeuXr2Kzz//HNOmTZM7JCKSkS5BO3HiBCorKw0OtVUb3SNTcjHJK2hERFXZ2dkhJiYGAPD3v/9d9o6ViOTVq1cv2Nra4sGDB/j+++/rvX15eTnu378v/SwHJmhEZBb++Mc/okuXLrh+/TrWrVsndzhEJCNra2v06dMHQMOeQ/vmm29QWVkp1SUHJmhEZBZsbW2lq2gJCQl4/PixzBERkZye50WB9evXSz8bG9O0KTFBIyKzMWXKFLi5ueHGjRvS0DpE1DI1NEErKirCrl27miKkemGCRkRmQ61WY968eQCeTqf26NEjmSMiIrnoErS8vLx6zdf773//G0+ePJGmjJILEzQiMivh4eHw8PDAzZs3sXbtWrnDISKZvPTSS3BwcMCjR4/w7bff1mkbIYR0e7NVq1ZNGV6tmKARkVlRq9WYP38+ACAxMdGk5+IjooazsLCAn58fgLrf5szNzUVhYSHs7OxgZ2fXlOHVigkaEZmdyZMno2vXrigqKkJpaanc4RCRTOr7HJru6tnbb7/doLHTGhMTNCIyOzY2NoiNjQUAlJSUyBwNEcmlPgnao0ePkJycDAB45513mjSuujDJmQSIiGozadIkJCQk4PLly3KHQnUUHR0NrVYLBwcHuUMhM6FL0M6cOYNHjx4ZvW2Znp6OBw8eoGvXrhg8eHBzhVgjJmhEZJasra0RGxuLiIgIAJAGnSTlqjoPckvCxLTpuLu7o2PHjrhz5w7y8/Oh0WhqLKu7vTlp0iTZb28CTNCIyIyFhYXh3XffxZMnT/gsGilWS01Mm4NKpUK/fv3wzTffIDc3t8YE7dq1a8jMzATwNEFTAvlTRCKiJmJtbY02bdrIHQYRyaguz6Ft3LgRQggEBgbihRdeaK7QjGKCRkRmTTeWERM1opaptgRNCIENGzYAUMbLATpM0IjIrMk1jx4RKYMuQbtw4QIePHhQ7ftDhw7h+++/R+vWrTF69OjmDq9GTNCIiIjIbHXo0AHdunUDAJw8ebLa97qXA0JDQ2Fvb9+coRnFBI2IiIjMWk23OR8+fIitW7cCUNbtTYAJGhEREZm5mhK01NRUlJaW4sUXX8TAgQPlCK1GTNCIiIjIrNWUoOlub06ePFlxz6syQSMiIiKz1rdvX6hUKly9ehVPnjwBAFRUVODgwYNQqVSYOHGizBFWxwSNiIiIzFqbNm3g5eUFAPj1118BAL/88gsAICgoCO7u7rLFVhMmaERERGT2dLc5y8vLAfyWoCnt5QAdJmhERERk9p5N0J48eQJHR0eMGjVKzrBqxASNiIiIzJ4uQdPd4gSAcePGwc7OTq6QjGKCRkRERGbvlVdegZWVFSorK6V1Sr29CQBWcgdAZC6io6Oh1Wrh4OAgdyhERPQMW1tb9O7dG6dOnQIAWFlZSVfVlIgJGlEjiY6OljsEIiIyol+/flKC1qpVK8WNfVYVb3ESERFRi9C/f3/p51atWskYSe2YoBEREVGLEBISAktLSwCQ/qtUTNCIiIioRejUqRM6d+4sdxh1wgSNiIiISGGYoBEREREpDN/iJCIiIpNnbkMdMUEjIiIik2duQx3xFicRERGRwphsgjZy5Eh4eHjA1tYWLi4uCAsLw82bNw2WvXfvHtzc3KBSqVBcXKz3XUFBAQIDA2FnZ4cuXbpg8eLFEEJI36elpSEoKAgdOnSAg4MDNBoN9uzZo1fHhg0boFKpqi2PHz9u9HYTERGR+TPZBG3w4MHYunUrLly4gNTUVFy6dAmjR482WDYiIgK9e/eutl6r1SIoKAiurq7Izc1FUlISli9fjpUrV0plsrKyEBQUhF27duHkyZMYPHgwRowYgby8PL26HBwccOvWLb3F1ta2cRtNRERELYLJPoM2a9Ys6eeuXbti7ty5eOutt/Drr7/C2tpa+u7jjz9GcXExFi5ciN27d+vVsWnTJjx+/BgbNmyAWq1Gr1698N1332HlypWIjo6GSqXCBx98oLdNQkIC0tPT8Z///Ad9+vSR1qtUqnqNrVJWVoaysjLps1arrfO2REREZN5M9gpaVffv38emTZsQEBCgl5wVFhZi8eLF2LhxIywsqjf1yJEjCAwMhFqtltYFBwfj5s2buHLlisF9VVZWoqSkBO3atdNb//DhQ3Tt2hVubm548803q11he9aSJUvg6OgoLe7u7vVoMREREZkzk07Q5syZA3t7e7Rv3x5Xr15Fenq69F1ZWRnGjRuHZcuWwcPDw+D2RUVF6NSpk9463eeioiKD26xYsQKlpaUIDQ2V1nl5eWHDhg3YuXMnkpOTYWtri4EDB+LixYs1xh4TE4MHDx5Iy7Vr1+rcbiIiIjJvikrQ4uLiDD5sX3U5ceKEVH727NnIy8tDRkYGLC0tMXHiROkB/5iYGHh7e2PChAlG9/nsTPa67Q3NcJ+cnIy4uDikpKSgY8eO0np/f39MmDABr7zyCl577TVs3boVPXr0QFJSUo37VavVcHBw0FuIiIiIAIU9gzZ9+nSMHTvWaJlu3bpJPzs7O8PZ2Rk9evSAt7c33N3dcfToUWg0Guzbtw8FBQXYvn07gN8SL2dnZ8yfPx/x8fHo3LlztStld+7cAYBqV9ZSUlIQERGBbdu2YejQoUZjtLCwQL9+/YxeQSMiIiKqiaISNF3C1RC6BEz34H1qaioePXokfZ+bm4vw8HBkZ2fD09MTAKDRaDBv3jyUl5fDxsYGAJCRkQFXV1e9RDA5ORnh4eFITk5GSEhInWLJz8+Hr69vg9pCRERELZuiErS6On78OI4fP45BgwbByckJP/zwAxYuXAhPT09oNBoAkJIwnbt37wIAvL290bZtWwDA+PHjER8fj8mTJ2PevHm4ePEiEhISsHDhQukWZ3JyMiZOnIgPP/wQ/v7+0hU3Ozs7ODo6AgDi4+Ph7++Pl156CVqtFh999BHy8/OxevXq5vh1EBERkZlR1DNodWVnZ4e0tDQMGTIEPXv2RHh4OHr16oWDBw/qvZFZG0dHR2RmZuL69evw8/PDe++9h+joaL3pIj799FNUVFQgMjISLi4u0hIVFSWVKS4uxrvvvgtvb28MGzYMN27cQFZWFvr379+o7SYiIqKWwSSvoPn6+mLfvn312uaNN97QmyGgal1ZWVk1bnfgwIFa6161ahVWrVpVr3iIiIjIOHObAL0+TPIKGhFRQzXXNHGHDh3CwIED0b59e9jZ2cHLy8vgH3Kpqanw8fGBWq2Gj48PduzY0ajtJTJl0dHRiIuLM7uJ0OuCCRoRtSjNNU2cvb09pk+fjqysLJw7dw6xsbGIjY3F2rVrpTJHjhzBmDFjEBYWhtOnTyMsLAyhoaE4duxY4zeciEyKSd7iJCJqKGPTxFX1vNPE9enTR286uG7duiEtLQ3Z2dl49913AQAffPABgoKCEBMTA+Dp+I0HDx7EBx98gOTkZIPxc5o4opaBV9CIqMWqaZq48+fPN/o0cXl5ecjJyUFgYKBePcOGDdMrFxwcjJycnBpj5jRxRC0DEzQianGMTRMHPL212VjTxLm5uUGtVsPPzw+RkZGYMmVKrfXUNNUcwGniiFoKJmhEZPKMTRN348YNAEB5eblU3tg0cQDQo0ePRpsmLjs7GydOnMAnn3xi8NaloXoMTTWnw2niiFoGPoNGRCbP2DRxgYGBuHPnjt4tzJqmiXv55ZcBAF999RWsrJ52j887TVz37t0BPB3S5/bt24iLi8O4ceMAoMZ6nq2DiFoeJmhEZPKMTROnS8xquir17DRxAHD48GG0bt0awPNNE2doX1X3o9FokJmZqffiQkZGBgICAmprMhGZOSZoRNRi1DZNnC558vHxkW4dNnSauNWrV8PDwwNeXl4Ano6Ltnz5csyYMUOKJyoqCq+//jqWLl2KUaNGIT09HXv37sWhQ4ea61dCRArFBI2IWgzdNHGLFi1CaWkpXFxcMHz4cGzZsgVqtVrv6pYxumniIiMj4efnBycnp2rTxFVWViImJgaXL1+GlZUVPD09kZiYiKlTp0plAgICsGXLFsTGxmLBggXw9PRESkoKBgwY0OhtJyLTwgSNiFqM5pwmbsaMGXpXy2oyevToGgfKJaKWi29xEhERESkMr6ARERERPUPuidqZoBERERE9Q+4J2pmgkazk/guFiIhIiZigkazk/guFiIhIifiSABEREZHCMEEjIiIiUhgmaEREREQKwwSNiIiISGGYoBEREREpDBM0IiIiIoVhgkZERESkMEzQiIiIiBSGCRoRERGRwjBBIyIiIlIYJmhERERECsMEjYiIiEhhmKARERERKQwTNCIiIiKFYYJGREREpDBM0IiIiIgUhgkaERERkcIwQSMiIiJSGJNN0EaOHAkPDw/Y2trCxcUFYWFhuHnzpsGy9+7dg5ubG1QqFYqLi/W+KygoQGBgIOzs7NClSxcsXrwYQgjp+0OHDmHgwIFo37497Ozs4OXlhVWrVlXbR2pqKnx8fKBWq+Hj44MdO3Y0anuJiIio5TDZBG3w4MHYunUrLly4gNTUVFy6dAmjR482WDYiIgK9e/eutl6r1SIoKAiurq7Izc1FUlISli9fjpUrV0pl7O3tMX36dGRlZeHcuXOIjY1FbGws1q5dK5U5cuQIxowZg7CwMJw+fRphYWEIDQ3FsWPHGr/hREREZPZUourlIhO2c+dOvPXWWygrK4O1tbW0/uOPP0ZKSgoWLlyIIUOG4Oeff0bbtm2l72JiYnD79m2o1WoAQGJiIpKSknD9+nWoVCqD+3r77bdhb2+PL7/8EgAwZswYaLVa7N69WyozfPhwODk5ITk5uU7xa7VaODo64sGDB3BwcGjIr4CIDHBzc8ONGzfQpUsXXL9+3WhZUzwPTTFmIjnVp0+oi6Y6B032ClpV9+/fx6ZNmxAQEKCXnBUWFmLx4sXYuHEjLCyqN/XIkSMIDAyUkjMACA4Oxs2bN3HlyhWD+8rLy0NOTg4CAwP16hk2bJheueDgYOTk5NQYc1lZGbRard5CREREBJh4gjZnzhzY29ujffv2uHr1KtLT06XvysrKMG7cOCxbtgweHh4Gty8qKkKnTp301uk+FxUV6a13c3ODWq2Gn58fIiMjMWXKlFrrebaOqpYsWQJHR0dpcXd3r1ujiYiIyOxZyR1AVXFxcYiPjzdaJjc3F35+fgCA2bNnIyIiAj/++CPi4+MxceJEfP3111CpVIiJiYG3tzcmTJhgtL5nb2Pq7vg+uz47OxsPHz7E0aNHMXfuXLz44osYN26c0XpqukUKADExMYiOjpY+a7VaJmlETSA6OhparZa3/4gIgOn0CYpK0KZPn46xY8caLdOtWzfpZ2dnZzg7O6NHjx7w9vaGu7s7jh49Co1Gg3379qGgoADbt28H8Fvi5ezsjPnz5yM+Ph6dO3eudpXrzp07AFDtilj37t0BAL6+vrh9+zbi4uKkBK2mep6toyq1Wq13a5WImkbVP4SIiEylT1BUgqZLuBpCl4CVlZUBeDrsxaNHj6Tvc3NzER4ejuzsbHh6egIANBoN5s2bh/LyctjY2AAAMjIy4OrqqpcIGtqXbj+6ejIzMzFr1ixpXUZGBgICAhrUFiIiImrZFJWg1dXx48dx/PhxDBo0CE5OTvjhhx+wcOFCeHp6QqPRAICUhOncvXsXAODt7S29xTl+/HjEx8dj8uTJmDdvHi5evIiEhAQsXLhQuj25evVqeHh4wMvLC8DTcdGWL1+OGTNmSHVHRUXh9ddfx9KlSzFq1Cikp6dj7969OHToUFP/KoiIiMgMmWSCZmdnh7S0NCxatAilpaVwcXHB8OHDsWXLlnrdNnR0dERmZiYiIyPh5+cHJycnREdH613+rKysRExMDC5fvgwrKyt4enoiMTERU6dOlcoEBARgy5YtiI2NxYIFC+Dp6YmUlBQMGDCgUdtNRERELYPZjINm6jiWEZH8TPE8NMWYicwJx0EjIiIiaiGYoBEREREpDBM0IiIiIoVhgkZERESkMEzQiIiIiBSGCRoRERGRwjBBIyIiIlIYJmhERERECsMEjYiIiEhhmKARERERKYxJzsVpjnQzbmm1WpkjIWq5dOefKc2Ax76DSF5N1W8wQVOIkpISAIC7u7vMkRBRSUkJHB0d5Q6jTth3EClDY/cbnCxdISorK3Hz5k20adMGKpXKaFmtVgt3d3dcu3bN5CdHZluUqaW2RQiBkpISuLq6wsLCNJ4AqWvf0VKPqSkwp/a0xLY0Vb/BK2gKYWFhATc3t3pt4+DgYPIngA7bokwtsS2mcuVMp759R0s8pqbCnNrT0trSFP2GafyJSERERNSCMEEjIiIiUhgmaCZIrVZj0aJFUKvVcofy3NgWZWJbzI85/R7MqS2AebWHbWk8fEmAiIiISGF4BY2IiIhIYZigERERESkMEzQiIiIihWGCRkRERKQwTNAUYM2aNejevTtsbW3Rt29fZGdnGy1/8OBB9O3bF7a2tnjhhRfwySefVCuTmpoKHx8fqNVq+Pj4YMeOHU0Vvp76tCUtLQ1BQUHo0KEDHBwcoNFosGfPHr0yGzZsgEqlqrY8fvy4qZtSr7YcOHDAYJznz5/XKyfXcQHq157JkycbbM/LL78slZHr2GRlZWHEiBFwdXWFSqXCV199Ves2Sj5nGsqc+g2AfYdS+w72GzKeM4JktWXLFmFtbS0+++wzUVhYKKKiooS9vb348ccfDZb/4YcfRKtWrURUVJQoLCwUn332mbC2thbbt2+XyuTk5AhLS0uRkJAgzp07JxISEoSVlZU4evSootoSFRUlli5dKo4fPy6+++47ERMTI6ytrcWpU6ekMuvXrxcODg7i1q1bektTq29b9u/fLwCICxcu6MVZUVEhlZHruDSkPcXFxXrtuHbtmmjXrp1YtGiRVEauY7Nr1y4xf/58kZqaKgCIHTt2GC2v5HOmocyp32hIe9h3KLNPZ7/RuMeFCZrM+vfvL6ZNm6a3zsvLS8ydO9dg+ffff194eXnprZs6darw9/eXPoeGhorhw4frlQkODhZjx45tpKgNq29bDPHx8RHx8fHS5/Xr1wtHR8fGCrHO6tsWXSf7888/11inXMdFiOc/Njt27BAqlUpcuXJFWifXsamqLh2tks+ZhjKnfkMI9h1K7TvYb8h7zvAWp4zKy8tx8uRJDBs2TG/9sGHDkJOTY3CbI0eOVCsfHByMEydO4NdffzVapqY6G0ND2vKsyspKlJSUoF27dnrrHz58iK5du8LNzQ1vvvkm8vLyGi1uQ56nLX369IGLiwuGDBmC/fv3630nx3EBGufYrFu3DkOHDkXXrl311jf3sWkIpZ4zDWVO/QbAvkNHaX0H+w35zxkmaDK6e/cunjx5gk6dOumt79SpE4qKigxuU1RUZLB8RUUF7t69a7RMTXU2hoa05VkrVqxAaWkpQkNDpXVeXl7YsGEDdu7cieTkZNja2mLgwIG4ePFio8ZfVUPa4uLigrVr1yI1NRVpaWno2bMnhgwZgqysLKmMHMcFeP5jc+vWLezevRtTpkzRWy/HsWkIpZ4zDWVO/QbAvkOpfQf7DfnPGatGqYWei0ql0vsshKi2rrbyz66vb52NpaH7TU5ORlxcHNLT09GxY0dpvb+/P/z9/aXPAwcOxKuvvoqkpCR89NFHjRe4AfVpS8+ePdGzZ0/ps0ajwbVr17B8+XK8/vrrDaqzsTV03xs2bEDbtm3x1ltv6a2X89jUl5LPmYYyp37jefbNvqNpsd/4TXOfM7yCJiNnZ2dYWlpWy7bv3LlTLSvX6dy5s8HyVlZWaN++vdEyNdXZGBrSFp2UlBRERERg69atGDp0qNGyFhYW6NevX5P+tfU8banK399fL045jgvwfO0RQuDzzz9HWFgYbGxsjJZtjmPTEEo9ZxrKnPoNgH2HIUroO9hvyH/OMEGTkY2NDfr27YvMzEy99ZmZmQgICDC4jUajqVY+IyMDfn5+sLa2NlqmpjobQ0PaAjz963fy5MnYvHkzQkJCat2PEAL5+flwcXF57phr0tC2PCsvL08vTjmOC/B87Tl48CC+//57RERE1Lqf5jg2DaHUc6ahzKnfANh3GKKEvoP9hgLOmUZ51YAaTPca87p160RhYaGYOXOmsLe3l956mTt3rggLC5PK6179nTVrligsLBTr1q2r9urv4cOHhaWlpUhMTBTnzp0TiYmJzfpKdl3bsnnzZmFlZSVWr16t97p1cXGxVCYuLk7897//FZcuXRJ5eXninXfeEVZWVuLYsWOKasuqVavEjh07xHfffSfOnj0r5s6dKwCI1NRUqYxcx6Uh7dGZMGGCGDBggME65To2JSUlIi8vT+Tl5QkAYuXKlSIvL0969d+UzpmGMqd+oyHtYd+hzD5dh/0Gh9kwG6tXrxZdu3YVNjY24tVXXxUHDx6Uvps0aZIIDAzUK3/gwAHRp08fYWNjI7p16yY+/vjjanVu27ZN9OzZU1hbWwsvLy+9k70p1actgYGBAkC1ZdKkSVKZmTNnCg8PD2FjYyM6dOgghg0bJnJychTXlqVLlwpPT09ha2srnJycxKBBg8Q333xTrU65josQ9f93VlxcLOzs7MTatWsN1ifXsdENS1DTvxtTO2caypz6DSHYdyi172C/Id85oxLi/z/1RkRERESKwGfQiIiIiBSGCRoRERGRwjBBIyIiIlIYJmhERERECsMEjYiIiEhhmKARERERKQwTNCIiIiKFYYJGREREpDBM0IiIiIgUhgkaUSOIjY2FWq3G+PHj5Q6FiEwI+w6qCad6ImoEWq0WX375JaZPn46LFy/ixRdflDskIjIB7DuoJryCRtQIHBwcEB4eDgsLCxQUFMgdDhGZCPYdVBMmaESNpKKiAq1atcLZs2flDoWITAj7DjKECRpRI4mNjcXDhw/ZyRJRvbDvIEP4DBpRIzh58iQCAgIQFBSEy5cv49tvv5U7JCIyAew7qCZM0IieU2VlJfr374/AwEAMGDAAf/jDH1BaWgobGxu5QyMiBWPfQcbwFifRc0pKSsJPP/2ExYsXw9fXFxUVFbhw4YLcYRGRwrHvIGOYoBE9hxs3bmDBggVYs2YN7O3t8dJLL0GtVvNZEiIyin0H1YYJGtFz+POf/4zf/e53CAkJAQBYWVnB29ubnSwRGcW+g2pjJXcARKbq66+/xr59+3Du3Dm99b6+vuxkiahG7DuoLviSABEREZHC8BYnERERkcIwQSMiIiJSGCZoRERERArDBI2IiIhIYZigERERESkMEzQiIiIihWGCRkRERKQwTNCIiIiIFIYJGhEREZHCMEEjIiIiUhgmaEREREQK8/8AKMJtgh1UI6YAAAAASUVORK5CYII=", - "text/plain": [ - "
" - ] - }, - "execution_count": 10, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "gwat.collect_alchemlyb()\n", - "gwat.analyze_alchemlyb()\n", - "gwat.plot()" - ] - }, - { - "cell_type": "code", - "execution_count": 16, + "execution_count": 18, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top] Created topology 'system.top' that includes 'martini_v3.0.0_small_molecules_v1.itp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation' (newly created)...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation] Solvating with water '/home/awsm/MDPOW/doc/examples/martini/octanol.gro'...\n", - " :-) GROMACS - gmx editconf, 2023.2 (-:\n", + "mdpow.fep : INFO [FEP/water] Converting EDR -> XVG.bz2\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 4.0\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg\n", "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"C is not a high-level language.\" (Brian Kernighan, C author)\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", - " :-) GROMACS - gmx solvate, 2023.2 (-:\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx solvate -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -cp boxed.gro -cs /home/awsm/MDPOW/doc/examples/martini/octanol.gro -o solvated.gro\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg\n", "\n", - "Reading solute configuration\n", - "Reading solvent configuration\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "Initialising inter-atomic distances...\n", - "Generating solvent configuration\n", - "Will generate new solvent configuration of 2x2x2 boxes\n", - "Solvent box contains 5943 atoms in 1981 residues\n", - "Removed 828 solvent atoms due to solvent-solvent overlap\n", - "Removed 3 solvent atoms due to solute-solvent overlap\n", - "Sorting configuration\n", - "Found 1 molecule type:\n", - " OCO ( 3 atoms): 1704 residues\n", - "Generated solvent containing 5112 atoms in 1704 residues\n", - "Writing generated configuration to solvated.gro\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", - "Output configuration contains 5115 atoms in 1705 residues\n", - "Volume : 399.981 (nm^3)\n", - "Density : 389.199 (g/l)\n", - "Number of solvent molecules: 1704 \n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", - "Processing topology\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg\n", "\n", - "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/#system.top.1#\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"C is not a high-level language.\" (Brian Kernighan, C author)\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", - "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/octanol.gro\n" + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 130 time 520.000 " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Note that major changes are planned in future for editconf, to improve usability and utility.\n", - "Read 3 atoms\n", - "Volume: 4050 nm^3, corresponds to roughly 1822500 electrons\n", - "No velocities found\n", - " system size : 0.210 0.160 0.248 (nm)\n", - " diameter : 0.270 (nm)\n", - " center : 2.987 0.606 2.315 (nm)\n", - " box vectors : 15.000 15.000 18.000 (nm)\n", - " box angles : 90.00 90.00 90.00 (degrees)\n", - " box volume :4050.00 (nm^3)\n", - " shift : 3.216 5.597 0.609 (nm)\n", - "new center : 6.203 6.203 2.924 (nm)\n", - "new box vectors : 8.270 8.270 8.270 (nm)\n", - "new box angles : 60.00 60.00 90.00 (degrees)\n", - "new box volume : 399.98 (nm^3)\n", "\n", - "WARNING: Masses and atomic (Van der Waals) radii will be guessed\n", - " based on residue and atom names, since they could not be\n", - " definitively assigned from the information in your input\n", - " files. These guessed numbers might deviate from the mass\n", - " and radius of the atom type. Please check the output\n", - " files if necessary. Note, that this functionality may\n", - " be removed in a future GROMACS version. Please, consider\n", - " using another file format for your input.\n", "\n", - "NOTE: From version 5.0 gmx solvate uses the Van der Waals radii\n", - "from the source below. This means the results may be different\n", - "compared to previous GROMACS versions.\n", + "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg\n", "\n", - "++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n", - "A. Bondi\n", - "van der Waals Volumes and Radii\n", - "J. Phys. Chem. 68 (1964) pp. 441-451\n", - "-------- -------- --- Thank You --- -------- --------\n", "\n", - "Adding line for 1704 solvent molecules with resname (OCO) to topology file (/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top)\n" + "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "gromacs.cbook: INFO system total charge qtot = 0\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation] After solvation: total charge qtot = 0 = 0\n", - "gromacs.cbook: INFO system total charge qtot = 0\n", - "gromacs.setup: INFO Building the main index file 'main.ndx'...\n", - " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx make_ndx -f ionized.tpr -o main.ndx\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg\n", "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "Reading structure file\n", - "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", - "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", - "GROMACS reminds you: \"You Leave Me Dry\" (P.J. Harvey)\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", - " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx make_ndx -f ionized.tpr -n main.ndx -o main.ndx\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "\n", - "Reading structure file\n", - "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", - "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "Back Off! I just backed up main.ndx to ./#main.ndx.1#\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg\n", "\n", - "GROMACS reminds you: \"You Leave Me Dry\" (P.J. Harvey)\n", "\n", - " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx trjconv -ur compact -center -boxcenter tric -pbc mol -f ionized.gro -s ionized.tpr -o compact.pdb -n main.ndx\n", - "\n", - "Will write pdb: Protein data bank file\n", - "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", - "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", - "Group 0 ( System) has 5115 elements\n", - "Group 1 ( Other) has 5115 elements\n", - "Group 2 ( BENZ) has 3 elements\n", - "Group 3 ( OCO) has 5112 elements\n", - "Group 4 ( __main__) has 3 elements\n", - "Group 5 (__environment__) has 5112 elements\n", - "Select a group: Group 0 ( System) has 5115 elements\n", - "Group 1 ( Other) has 5115 elements\n", - "Group 2 ( BENZ) has 3 elements\n", - "Group 3 ( OCO) has 5112 elements\n", - "Group 4 ( __main__) has 3 elements\n", - "Group 5 (__environment__) has 5112 elements\n", - "Select a group: Reading frames from gro file 'This is an auto generated system', 5115 atoms.\n", - "Reading frame 0 time 0.000 \n", - "Precision of ionized.gro is 0.001 (nm)\n", - "Last frame 0 time 0.000 \n", - " -> frame 0 time 0.000 \n", - "Last written: frame 0 time 0.000\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg\n", "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"You Leave Me Dry\" (P.J. Harvey)\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", - " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -f /tmp/tmpwoe68rau.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -nov\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg\n", "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "NOTE 1 [file /tmp/tmpwoe68rau.mdp]:\n", - " For a correct single-point energy evaluation with nsteps = 0, use\n", - " continuation = yes to avoid constraining the input coordinates.\n", - "\n" + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 200 time 800.000 " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Note that major changes are planned in future for trjconv, to improve usability and utility.\n", - "Select group for centering\n", - "Selected 4: '__main__'\n", - "Select group for output\n", - "Selected 0: 'System'\n" + "\n", + "\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ + "Last energy frame read 250 time 1000.000 \n", "\n", - "NOTE 2 [file system.top, line 28]:\n", - " For energy conservation with LINCS, lincs_iter should be 2 or larger.\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", - "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", - "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg\n", "\n", - "NOTE 3 [file /tmp/tmpwoe68rau.mdp]:\n", - " NVE simulation with an initial temperature of zero: will use a Verlet\n", - " buffer of 10%. Check your energy drift!\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", - "There were 3 NOTEs\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", - "GROMACS reminds you: \"Research ! A mere excuse for idleness; it has never achieved, and will never achieve any results of the slightest value.\" (Benjamin Jowett, British theologian, 1817-93)\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg\n", "\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top', mdp='em.mdp' ...\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", - "gromacs.cbook: WARNING Not substituted in 'em.mdp': ['maxwarn', 'pp']\n", - "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", - "{'maxwarn': 1, 'pp': 'processed.top'}\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", - "{'maxwarn': 1, 'pp': 'processed.top'}\n", - " warnings.warn(wmsg, category=UsageWarning)\n", - " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx grompp -f em.mdp -o em.tpr -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -r /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -maxwarn 1 -pp processed.top\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg\n", "\n", - "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", - "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n" + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 140 time 560.000 " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -394305602\n", "\n", - "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", - "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", "\n", - "Excluding 1 bonded neighbours molecule type 'OCO'\n", - "Analysing residue names:\n", - "There are: 1705 Other residues\n", - "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", "\n", - "This run will generate roughly 0 Mb of data\n" + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", - "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Research ! A mere excuse for idleness; it has never achieved, and will never achieve any results of the slightest value.\" (Benjamin Jowett, British theologian, 1817-93)\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", - "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", - "(Note that energy minimization runs better with mdrun_d.)\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/run.py:423: AutoCorrectionWarning: No 'mdrun_d' binary found so trying 'mdrun' instead.\n", - "(Note that energy minimization runs better with mdrun_d.)\n", - " warnings.warn(wmsg, category=AutoCorrectionWarning)\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx mdrun -v -stepout 10 -deffnm em -c em.pdb\n", - "\n" + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 180 time 720.000 " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1843264573\n", "\n", - "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", - "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg\n", "\n", - "Excluding 1 bonded neighbours molecule type 'OCO'\n", - "Analysing residue names:\n", - "There are: 1705 Other residues\n", - "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", "\n", - "This run will generate roughly 1 Mb of data\n" + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "Reading file em.tpr, VERSION 2023.2 (single precision)\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "Last energy frame read 250 time 1000.000 \n", "\n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", "\n", - "Steepest Descents:\n", - " Tolerance (Fmax) = 1.00000e+01\n", - " Number of steps = 1000\n", - "Step= 0, Dmax= 1.0e-02 nm, Epot= 1.02801e+07 Fmax= 2.05315e+07, atom= 5083\n", - "Step= 1, Dmax= 1.0e-02 nm, Epot= 7.41994e+06 Fmax= 5.74654e+06, atom= 3110\n", - "Step= 2, Dmax= 1.2e-02 nm, Epot= 4.40326e+06 Fmax= 2.44532e+06, atom= 4997\n", - "Step= 3, Dmax= 1.4e-02 nm, Epot= 2.73794e+06 Fmax= 9.51879e+05, atom= 1685\n", - "Step= 4, Dmax= 1.7e-02 nm, Epot= 1.53428e+06 Fmax= 4.51665e+05, atom= 1684\n", - "Step= 5, Dmax= 2.1e-02 nm, Epot= 8.87445e+05 Fmax= 1.90248e+05, atom= 1990\n", - "Step= 6, Dmax= 2.5e-02 nm, Epot= 4.61156e+05 Fmax= 1.05731e+05, atom= 3691\n", - "Step= 7, Dmax= 3.0e-02 nm, Epot= 2.59013e+05 Fmax= 7.39295e+04, atom= 3626\n", - "Step= 8, Dmax= 3.6e-02 nm, Epot= 1.57144e+05 Fmax= 4.51091e+04, atom= 3691\n", - "Step= 9, Dmax= 4.3e-02 nm, Epot= 8.70638e+04 Fmax= 3.11807e+04, atom= 3047\n", - "Step= 10, Dmax= 5.2e-02 nm, Epot= 4.74060e+04 Fmax= 1.09883e+05, atom= 3020\n", - "Step= 11, Dmax= 6.2e-02 nm, Epot= 3.89493e+04 Fmax= 1.54250e+04, atom= 1088\n", - "Step= 12, Dmax= 7.4e-02 nm, Epot= 6.83724e+03 Fmax= 1.68745e+04, atom= 1088\n", - "Step= 13, Dmax= 8.9e-02 nm, Epot= -4.12860e+03 Fmax= 1.03436e+04, atom= 1088\n", - "Step= 14, Dmax= 1.1e-01 nm, Epot= -1.13032e+04 Fmax= 1.60196e+05, atom= 4\n", - "Step= 15, Dmax= 1.3e-01 nm, Epot= -1.48685e+04 Fmax= 1.22377e+04, atom= 4\n", - "Step= 16, Dmax= 1.5e-01 nm, Epot= -2.01121e+04 Fmax= 3.01369e+04, atom= 4\n", - "Step= 17, Dmax= 1.8e-01 nm, Epot= -2.17950e+04 Fmax= 4.10930e+04, atom= 2520\n", - "Step= 18, Dmax= 2.2e-01 nm, Epot= -2.41455e+04 Fmax= 2.58498e+04, atom= 4\n", - "Step= 19, Dmax= 2.7e-01 nm, Epot= -2.66240e+04 Fmax= 2.69402e+04, atom= 835\n", - "Step= 23, Dmax= 4.0e-02 nm, Epot= -2.72905e+04 Fmax= 1.12462e+04, atom= 5360\n", - "Step= 24, Dmax= 4.8e-02 nm, Epot= -2.82618e+04 Fmax= 8.89258e+03, atom= 3110\n", - "Step= 25, Dmax= 5.8e-02 nm, Epot= -2.94485e+04 Fmax= 7.02500e+03, atom= 835\n", - "Step= 26, Dmax= 6.9e-02 nm, Epot= -3.10718e+04 Fmax= 4.20735e+03, atom= 835\n", - "Step= 27, Dmax= 8.3e-02 nm, Epot= -3.33640e+04 Fmax= 1.18144e+04, atom= 835\n", - "Step= 28, Dmax= 9.9e-02 nm, Epot= -3.46020e+04 Fmax= 2.13260e+03, atom= 3110\n", - "Step= 29, Dmax= 1.2e-01 nm, Epot= -3.82089e+04 Fmax= 4.27695e+04, atom= 3110\n", - "Step= 30, Dmax= 1.4e-01 nm, Epot= -3.94408e+04 Fmax= 2.82754e+03, atom= 536\n", - "Step= 31, Dmax= 1.7e-01 nm, Epot= -3.97104e+04 Fmax= 1.20557e+05, atom= 413\n", - "Step= 33, Dmax= 1.0e-01 nm, Epot= -4.13529e+04 Fmax= 3.83121e+04, atom= 413\n", - "Step= 34, Dmax= 1.2e-01 nm, Epot= -4.20900e+04 Fmax= 3.46040e+03, atom= 5051\n", - "Step= 35, Dmax= 1.5e-01 nm, Epot= -4.35923e+04 Fmax= 8.93873e+03, atom= 5051\n", - "Step= 36, Dmax= 1.8e-01 nm, Epot= -4.39487e+04 Fmax= 3.05296e+03, atom= 413\n", - "Step= 37, Dmax= 2.1e-01 nm, Epot= -4.53159e+04 Fmax= 8.39938e+03, atom= 5051\n", - "Step= 39, Dmax= 1.3e-01 nm, Epot= -4.58889e+04 Fmax= 6.37810e+03, atom= 4135\n", - "Step= 40, Dmax= 1.5e-01 nm, Epot= -4.66503e+04 Fmax= 2.17876e+03, atom= 413\n", - "Step= 42, Dmax= 9.2e-02 nm, Epot= -4.73329e+04 Fmax= 3.49740e+03, atom= 4130\n", - "Step= 43, Dmax= 1.1e-01 nm, Epot= -4.76411e+04 Fmax= 5.47566e+03, atom= 5050\n", - "Step= 44, Dmax= 1.3e-01 nm, Epot= -4.79772e+04 Fmax= 6.20737e+03, atom= 1883\n", - "Step= 45, Dmax= 1.6e-01 nm, Epot= -4.80615e+04 Fmax= 1.18165e+04, atom= 1883\n", - "Step= 47, Dmax= 9.6e-02 nm, Epot= -4.85170e+04 Fmax= 1.25836e+03, atom= 2244\n", - "Step= 48, Dmax= 1.1e-01 nm, Epot= -4.93841e+04 Fmax= 4.12020e+03, atom= 1883\n", - "Step= 49, Dmax= 1.4e-01 nm, Epot= -4.98325e+04 Fmax= 6.95321e+02, atom= 1883\n", - "Step= 51, Dmax= 8.3e-02 nm, Epot= -5.06075e+04 Fmax= 4.29779e+03, atom= 5062\n", - "Step= 52, Dmax= 9.9e-02 nm, Epot= -5.08344e+04 Fmax= 1.55311e+03, atom= 1684\n", - "Step= 54, Dmax= 6.0e-02 nm, Epot= -5.10811e+04 Fmax= 2.58606e+03, atom= 1684\n", - "Step= 55, Dmax= 7.1e-02 nm, Epot= -5.12316e+04 Fmax= 1.94541e+03, atom= 1684\n", - "Step= 56, Dmax= 8.6e-02 nm, Epot= -5.14540e+04 Fmax= 3.79274e+03, atom= 1684\n", - "Step= 57, Dmax= 1.0e-01 nm, Epot= -5.15757e+04 Fmax= 2.28648e+03, atom= 1684\n", - "Step= 58, Dmax= 1.2e-01 nm, Epot= -5.17068e+04 Fmax= 5.86852e+03, atom= 1684\n", - "Step= 59, Dmax= 1.5e-01 nm, Epot= -5.17809e+04 Fmax= 4.05461e+03, atom= 1684\n", - "Step= 61, Dmax= 8.9e-02 nm, Epot= -5.21152e+04 Fmax= 1.19647e+03, atom= 5089\n", - "Step= 62, Dmax= 1.1e-01 nm, Epot= -5.24892e+04 Fmax= 1.98810e+03, atom= 1685\n", - "Step= 63, Dmax= 1.3e-01 nm, Epot= -5.25173e+04 Fmax= 3.38293e+03, atom= 1685\n", - "Step= 65, Dmax= 7.7e-02 nm, Epot= -5.28031e+04 Fmax= 1.59406e+03, atom= 15\n", - "Step= 66, Dmax= 9.2e-02 nm, Epot= -5.30527e+04 Fmax= 1.02223e+03, atom= 2171\n", - "Step= 67, Dmax= 1.1e-01 nm, Epot= -5.30732e+04 Fmax= 7.81743e+03, atom= 2171\n", - "Step= 68, Dmax= 1.3e-01 nm, Epot= -5.34332e+04 Fmax= 6.62480e+02, atom= 1684\n", - "Step= 70, Dmax= 8.0e-02 nm, Epot= -5.35749e+04 Fmax= 5.88957e+03, atom= 3179\n", - "Step= 71, Dmax= 9.6e-02 nm, Epot= -5.37497e+04 Fmax= 2.39396e+03, atom= 2567\n", - "Step= 72, Dmax= 1.1e-01 nm, Epot= -5.38901e+04 Fmax= 1.90550e+03, atom= 1079\n", - "Step= 73, Dmax= 1.4e-01 nm, Epot= -5.39738e+04 Fmax= 2.74704e+03, atom= 2366\n", - "Step= 75, Dmax= 8.3e-02 nm, Epot= -5.41336e+04 Fmax= 2.65971e+03, atom= 4446\n", - "Step= 77, Dmax= 5.0e-02 nm, Epot= -5.42250e+04 Fmax= 1.30975e+03, atom= 3046\n", - "Step= 78, Dmax= 5.9e-02 nm, Epot= -5.43393e+04 Fmax= 8.65460e+02, atom= 3046\n", - "Step= 79, Dmax= 7.1e-02 nm, Epot= -5.44704e+04 Fmax= 1.58444e+03, atom= 3046\n", - "Step= 80, Dmax= 8.6e-02 nm, Epot= -5.45726e+04 Fmax= 1.36866e+03, atom= 3046\n", - "Step= 81, Dmax= 1.0e-01 nm, Epot= -5.46030e+04 Fmax= 5.03876e+03, atom= 444\n", - "Step= 82, Dmax= 1.2e-01 nm, Epot= -5.47013e+04 Fmax= 2.52246e+03, atom= 2366\n", - "Step= 83, Dmax= 1.5e-01 nm, Epot= -5.47871e+04 Fmax= 3.43336e+03, atom= 1079\n", - "Step= 84, Dmax= 1.8e-01 nm, Epot= -5.49199e+04 Fmax= 1.89007e+03, atom= 2559\n", - "Step= 85, Dmax= 2.1e-01 nm, Epot= -5.49722e+04 Fmax= 3.24062e+03, atom= 2559\n", - "Step= 87, Dmax= 1.3e-01 nm, Epot= -5.50446e+04 Fmax= 4.58713e+03, atom= 2760\n", - "Step= 89, Dmax= 7.7e-02 nm, Epot= -5.51553e+04 Fmax= 1.82867e+03, atom= 4360\n", - "Step= 90, Dmax= 9.2e-02 nm, Epot= -5.52639e+04 Fmax= 5.26539e+02, atom= 2261\n", - "Step= 91, Dmax= 1.1e-01 nm, Epot= -5.53684e+04 Fmax= 5.66826e+03, atom= 4360\n", - "Step= 92, Dmax= 1.3e-01 nm, Epot= -5.55561e+04 Fmax= 4.54173e+02, atom= 4360\n", - "Step= 93, Dmax= 1.6e-01 nm, Epot= -5.55593e+04 Fmax= 4.81414e+03, atom= 4360\n", - "Step= 95, Dmax= 9.5e-02 nm, Epot= -5.57775e+04 Fmax= 5.16815e+03, atom= 4360\n", - "Step= 96, Dmax= 1.1e-01 nm, Epot= -5.59213e+04 Fmax= 8.86091e+02, atom= 2568\n", - "Step= 97, Dmax= 1.4e-01 nm, Epot= -5.59392e+04 Fmax= 4.13422e+03, atom= 2568\n", - "Step= 99, Dmax= 8.2e-02 nm, Epot= -5.60849e+04 Fmax= 5.59378e+02, atom= 2760\n", - "Step= 100, Dmax= 9.9e-02 nm, Epot= -5.61778e+04 Fmax= 7.36354e+02, atom= 2261\n", - "Step= 102, Dmax= 5.9e-02 nm, Epot= -5.63295e+04 Fmax= 3.84610e+02, atom= 2567\n", - "Step= 103, Dmax= 7.1e-02 nm, Epot= -5.63583e+04 Fmax= 1.33306e+03, atom= 2567\n", - "Step= 104, Dmax= 8.5e-02 nm, Epot= -5.64837e+04 Fmax= 6.59975e+02, atom= 2567\n", - "Step= 106, Dmax= 5.1e-02 nm, Epot= -5.65690e+04 Fmax= 2.71290e+02, atom= 2567\n", - "Step= 107, Dmax= 6.2e-02 nm, Epot= -5.65777e+04 Fmax= 1.65116e+03, atom= 3180\n", - "Step= 108, Dmax= 7.4e-02 nm, Epot= -5.67310e+04 Fmax= 4.94173e+02, atom= 2567\n", - "Step= 109, Dmax= 8.9e-02 nm, Epot= -5.67486e+04 Fmax= 1.94536e+03, atom= 2567\n", - "Step= 110, Dmax= 1.1e-01 nm, Epot= -5.68570e+04 Fmax= 4.43982e+02, atom= 3179\n", - "Step= 112, Dmax= 6.4e-02 nm, Epot= -5.69402e+04 Fmax= 4.47751e+02, atom= 3179\n", - "Step= 113, Dmax= 7.7e-02 nm, Epot= -5.69597e+04 Fmax= 9.20285e+02, atom= 2139\n", - "Step= 114, Dmax= 9.2e-02 nm, Epot= -5.70078e+04 Fmax= 9.37800e+02, atom= 2139\n", - "Step= 116, Dmax= 5.5e-02 nm, Epot= -5.71175e+04 Fmax= 2.86563e+02, atom= 1078\n", - "Step= 117, Dmax= 6.6e-02 nm, Epot= -5.71881e+04 Fmax= 4.72104e+02, atom= 2567\n", - "Step= 119, Dmax= 4.0e-02 nm, Epot= -5.72505e+04 Fmax= 3.34971e+02, atom= 3179\n", - "Step= 120, Dmax= 4.8e-02 nm, Epot= -5.72684e+04 Fmax= 6.68821e+02, atom= 1088\n", - "Step= 121, Dmax= 5.7e-02 nm, Epot= -5.73208e+04 Fmax= 5.89958e+02, atom= 1088\n", - "Step= 122, Dmax= 6.9e-02 nm, Epot= -5.73273e+04 Fmax= 1.00541e+03, atom= 1088\n", - "Step= 123, Dmax= 8.2e-02 nm, Epot= -5.73823e+04 Fmax= 9.18556e+02, atom= 1088\n", - "Step= 125, Dmax= 4.9e-02 nm, Epot= -5.74540e+04 Fmax= 3.33559e+02, atom= 1088\n", - "Step= 126, Dmax= 5.9e-02 nm, Epot= -5.75094e+04 Fmax= 7.16891e+02, atom= 1088\n", - "Step= 127, Dmax= 7.1e-02 nm, Epot= -5.75464e+04 Fmax= 5.50998e+02, atom= 1088\n", - "Step= 128, Dmax= 8.5e-02 nm, Epot= -5.75679e+04 Fmax= 1.20153e+03, atom= 1088\n", - "Step= 129, Dmax= 1.0e-01 nm, Epot= -5.76115e+04 Fmax= 6.52398e+02, atom= 1088\n", - "Step= 131, Dmax= 6.1e-02 nm, Epot= -5.76713e+04 Fmax= 2.53581e+02, atom= 1088\n", - "Step= 133, Dmax= 3.7e-02 nm, Epot= -5.77124e+04 Fmax= 3.86314e+02, atom= 1088\n", - "Step= 134, Dmax= 4.4e-02 nm, Epot= -5.77482e+04 Fmax= 3.73108e+02, atom= 1088\n", - "Step= 135, Dmax= 5.3e-02 nm, Epot= -5.77629e+04 Fmax= 5.31183e+02, atom= 1088\n", - "Step= 136, Dmax= 6.4e-02 nm, Epot= -5.77879e+04 Fmax= 6.43519e+02, atom= 2750\n", - "Step= 138, Dmax= 3.8e-02 nm, Epot= -5.78558e+04 Fmax= 1.85832e+02, atom= 2750\n", - "Step= 139, Dmax= 4.6e-02 nm, Epot= -5.78925e+04 Fmax= 1.09288e+03, atom= 2750\n", - "Step= 140, Dmax= 5.5e-02 nm, Epot= -5.79367e+04 Fmax= 2.69548e+02, atom= 2750\n", - "Step= 141, Dmax= 6.6e-02 nm, Epot= -5.79484e+04 Fmax= 1.95160e+03, atom= 2750\n", - "Step= 142, Dmax= 7.9e-02 nm, Epot= -5.80068e+04 Fmax= 2.88227e+02, atom= 2750\n", - "Step= 144, Dmax= 4.8e-02 nm, Epot= -5.80458e+04 Fmax= 3.98323e+02, atom= 2750\n", - "Step= 145, Dmax= 5.7e-02 nm, Epot= -5.80633e+04 Fmax= 5.81518e+02, atom= 2750\n", - "Step= 146, Dmax= 6.8e-02 nm, Epot= -5.80932e+04 Fmax= 6.58553e+02, atom= 2750\n", - "Step= 147, Dmax= 8.2e-02 nm, Epot= -5.80940e+04 Fmax= 7.38113e+02, atom= 2750\n", - "Step= 148, Dmax= 9.9e-02 nm, Epot= -5.80943e+04 Fmax= 1.21411e+03, atom= 2750\n", - "Step= 149, Dmax= 1.2e-01 nm, Epot= -5.81100e+04 Fmax= 9.10252e+02, atom= 2750\n", - "Step= 151, Dmax= 7.1e-02 nm, Epot= -5.82095e+04 Fmax= 2.71693e+02, atom= 1416\n", - "Step= 153, Dmax= 4.3e-02 nm, Epot= -5.82354e+04 Fmax= 3.70157e+02, atom= 1037\n", - "Step= 154, Dmax= 5.1e-02 nm, Epot= -5.82509e+04 Fmax= 5.47522e+02, atom= 1037\n", - "Step= 155, Dmax= 6.1e-02 nm, Epot= -5.82635e+04 Fmax= 5.14065e+02, atom= 1037\n", - "Step= 157, Dmax= 3.7e-02 nm, Epot= -5.83180e+04 Fmax= 1.92017e+02, atom= 5043\n", - "Step= 158, Dmax= 4.4e-02 nm, Epot= -5.83328e+04 Fmax= 9.64419e+02, atom= 4635\n", - "Step= 159, Dmax= 5.3e-02 nm, Epot= -5.83731e+04 Fmax= 3.20299e+02, atom= 4635\n", - "Step= 160, Dmax= 6.4e-02 nm, Epot= -5.83903e+04 Fmax= 9.33434e+02, atom= 4635\n", - "Step= 161, Dmax= 7.6e-02 nm, Epot= -5.84114e+04 Fmax= 4.89153e+02, atom= 4635\n", - "Step= 163, Dmax= 4.6e-02 nm, Epot= -5.84404e+04 Fmax= 3.90576e+02, atom= 2855\n", - "Step= 164, Dmax= 5.5e-02 nm, Epot= -5.84639e+04 Fmax= 3.89971e+02, atom= 285\n", - "Step= 166, Dmax= 3.3e-02 nm, Epot= -5.84896e+04 Fmax= 1.85394e+02, atom= 285\n", - "Step= 167, Dmax= 4.0e-02 nm, Epot= -5.85081e+04 Fmax= 6.35285e+02, atom= 285\n", - "Step= 168, Dmax= 4.7e-02 nm, Epot= -5.85385e+04 Fmax= 2.95014e+02, atom= 285\n", - "Step= 169, Dmax= 5.7e-02 nm, Epot= -5.85451e+04 Fmax= 9.77754e+02, atom= 285\n", - "Step= 170, Dmax= 6.8e-02 nm, Epot= -5.85778e+04 Fmax= 3.63391e+02, atom= 285\n", - "Step= 172, Dmax= 4.1e-02 nm, Epot= -5.86024e+04 Fmax= 2.02615e+02, atom= 5043\n", - "Step= 174, Dmax= 2.5e-02 nm, Epot= -5.86247e+04 Fmax= 2.03310e+02, atom= 2855\n", - "Step= 175, Dmax= 3.0e-02 nm, Epot= -5.86436e+04 Fmax= 2.96942e+02, atom= 285\n", - "Step= 176, Dmax= 3.5e-02 nm, Epot= -5.86611e+04 Fmax= 3.10824e+02, atom= 285\n", - "Step= 177, Dmax= 4.3e-02 nm, Epot= -5.86736e+04 Fmax= 4.93776e+02, atom= 285\n", - "Step= 178, Dmax= 5.1e-02 nm, Epot= -5.86940e+04 Fmax= 3.89987e+02, atom= 285\n", - "Step= 180, Dmax= 3.1e-02 nm, Epot= -5.87218e+04 Fmax= 1.06833e+02, atom= 5043\n", - "Step= 181, Dmax= 3.7e-02 nm, Epot= -5.87361e+04 Fmax= 6.44166e+02, atom= 4635\n", - "Step= 182, Dmax= 4.4e-02 nm, Epot= -5.87811e+04 Fmax= 3.19544e+02, atom= 4635\n", - "Step= 183, Dmax= 5.3e-02 nm, Epot= -5.87921e+04 Fmax= 4.90715e+02, atom= 4635\n", - "Step= 184, Dmax= 6.3e-02 nm, Epot= -5.87959e+04 Fmax= 7.74901e+02, atom= 285\n", - "Step= 185, Dmax= 7.6e-02 nm, Epot= -5.88137e+04 Fmax= 5.99807e+02, atom= 285\n", - "Step= 187, Dmax= 4.6e-02 nm, Epot= -5.88498e+04 Fmax= 1.62855e+02, atom= 1551\n", - "Step= 188, Dmax= 5.5e-02 nm, Epot= -5.88566e+04 Fmax= 5.94842e+02, atom= 1550\n", - "Step= 189, Dmax= 6.6e-02 nm, Epot= -5.88797e+04 Fmax= 7.11423e+02, atom= 285\n", - "Step= 190, Dmax= 7.9e-02 nm, Epot= -5.88856e+04 Fmax= 6.80859e+02, atom= 4635\n", - "Step= 192, Dmax= 4.7e-02 nm, Epot= -5.89348e+04 Fmax= 2.08451e+02, atom= 5043\n", - "Step= 193, Dmax= 5.7e-02 nm, Epot= -5.89433e+04 Fmax= 6.04278e+02, atom= 4635\n", - "Step= 194, Dmax= 6.8e-02 nm, Epot= -5.89509e+04 Fmax= 9.42196e+02, atom= 4635\n", - "Step= 195, Dmax= 8.2e-02 nm, Epot= -5.89724e+04 Fmax= 7.30556e+02, atom= 285\n", - "Step= 196, Dmax= 9.8e-02 nm, Epot= -5.89776e+04 Fmax= 5.60661e+02, atom= 285\n", - "Step= 198, Dmax= 5.9e-02 nm, Epot= -5.90097e+04 Fmax= 3.13266e+02, atom= 284\n", - "Step= 200, Dmax= 3.5e-02 nm, Epot= -5.90345e+04 Fmax= 2.61433e+02, atom= 284\n", - "Step= 201, Dmax= 4.2e-02 nm, Epot= -5.90393e+04 Fmax= 3.44039e+02, atom= 284\n", - "Step= 203, Dmax= 2.5e-02 nm, Epot= -5.90742e+04 Fmax= 6.14359e+01, atom= 4625\n", - "Step= 204, Dmax= 3.1e-02 nm, Epot= -5.90799e+04 Fmax= 4.51359e+02, atom= 4625\n", - "Step= 205, Dmax= 3.7e-02 nm, Epot= -5.91354e+04 Fmax= 1.74673e+02, atom= 2162\n", - "Step= 207, Dmax= 2.2e-02 nm, Epot= -5.91481e+04 Fmax= 1.95328e+02, atom= 2162\n", - "Step= 208, Dmax= 2.6e-02 nm, Epot= -5.91559e+04 Fmax= 2.55103e+02, atom= 2162\n", - "Step= 209, Dmax= 3.2e-02 nm, Epot= -5.91669e+04 Fmax= 2.86077e+02, atom= 2750\n", - "Step= 210, Dmax= 3.8e-02 nm, Epot= -5.91675e+04 Fmax= 3.50601e+02, atom= 2162\n", - "Step= 211, Dmax= 4.6e-02 nm, Epot= -5.91689e+04 Fmax= 4.72392e+02, atom= 2750\n", - "Step= 212, Dmax= 5.5e-02 nm, Epot= -5.91789e+04 Fmax= 4.46180e+02, atom= 2750\n", - "Step= 214, Dmax= 3.3e-02 nm, Epot= -5.92348e+04 Fmax= 9.62019e+01, atom= 1037\n", - "Step= 216, Dmax= 2.0e-02 nm, Epot= -5.92468e+04 Fmax= 2.07440e+02, atom= 1037\n", - "Step= 217, Dmax= 2.4e-02 nm, Epot= -5.92606e+04 Fmax= 2.08207e+02, atom= 1037\n", - "Step= 218, Dmax= 2.8e-02 nm, Epot= -5.92666e+04 Fmax= 2.65871e+02, atom= 1037\n", - "Step= 219, Dmax= 3.4e-02 nm, Epot= -5.92731e+04 Fmax= 3.31445e+02, atom= 1037\n", - "Step= 220, Dmax= 4.1e-02 nm, Epot= -5.92789e+04 Fmax= 3.56153e+02, atom= 1037\n", - "Step= 222, Dmax= 2.5e-02 nm, Epot= -5.93179e+04 Fmax= 5.21486e+01, atom= 1037\n", - "Step= 223, Dmax= 2.9e-02 nm, Epot= -5.93196e+04 Fmax= 4.67079e+02, atom= 5050\n", - "Step= 224, Dmax= 3.5e-02 nm, Epot= -5.93757e+04 Fmax= 1.66102e+02, atom= 5050\n", - "Step= 226, Dmax= 2.1e-02 nm, Epot= -5.93867e+04 Fmax= 1.66684e+02, atom= 5051\n", - "Step= 227, Dmax= 2.5e-02 nm, Epot= -5.93889e+04 Fmax= 2.47359e+02, atom= 1037\n", - "Step= 228, Dmax= 3.1e-02 nm, Epot= -5.93961e+04 Fmax= 2.66854e+02, atom= 1037\n", - "Step= 230, Dmax= 1.8e-02 nm, Epot= -5.94274e+04 Fmax= 5.09855e+01, atom= 5050\n", - "Step= 231, Dmax= 2.2e-02 nm, Epot= -5.94429e+04 Fmax= 3.58031e+02, atom= 5050\n", - "Step= 232, Dmax= 2.6e-02 nm, Epot= -5.94728e+04 Fmax= 1.08357e+02, atom= 5050\n", - "Step= 234, Dmax= 1.6e-02 nm, Epot= -5.94838e+04 Fmax= 1.43123e+02, atom= 5051\n", - "Step= 235, Dmax= 1.9e-02 nm, Epot= -5.94932e+04 Fmax= 1.72068e+02, atom= 5051\n", - "Step= 236, Dmax= 2.3e-02 nm, Epot= -5.95016e+04 Fmax= 2.04237e+02, atom= 5051\n", - "Step= 237, Dmax= 2.7e-02 nm, Epot= -5.95070e+04 Fmax= 2.48763e+02, atom= 5051\n", - "Step= 238, Dmax= 3.3e-02 nm, Epot= -5.95103e+04 Fmax= 2.89528e+02, atom= 5051\n", - "Step= 240, Dmax= 2.0e-02 nm, Epot= -5.95414e+04 Fmax= 5.12312e+01, atom= 5050\n", - "Step= 241, Dmax= 2.4e-02 nm, Epot= -5.95550e+04 Fmax= 3.89078e+02, atom= 5050\n", - "Step= 242, Dmax= 2.8e-02 nm, Epot= -5.95861e+04 Fmax= 1.10845e+02, atom= 5050\n", - "Step= 244, Dmax= 1.7e-02 nm, Epot= -5.95961e+04 Fmax= 1.58399e+02, atom= 5051\n", - "Step= 245, Dmax= 2.0e-02 nm, Epot= -5.96051e+04 Fmax= 1.78986e+02, atom= 5051\n", - "Step= 246, Dmax= 2.4e-02 nm, Epot= -5.96118e+04 Fmax= 2.22749e+02, atom= 5051\n", - "Step= 247, Dmax= 2.9e-02 nm, Epot= -5.96166e+04 Fmax= 2.61684e+02, atom= 5051\n", - "Step= 248, Dmax= 3.5e-02 nm, Epot= -5.96172e+04 Fmax= 3.13383e+02, atom= 5051\n", - "Step= 250, Dmax= 2.1e-02 nm, Epot= -5.96506e+04 Fmax= 4.86983e+01, atom= 5050\n", - "Step= 251, Dmax= 2.5e-02 nm, Epot= -5.96578e+04 Fmax= 4.31252e+02, atom= 5050\n", - "Step= 252, Dmax= 3.0e-02 nm, Epot= -5.96961e+04 Fmax= 1.11653e+02, atom= 5050\n", - "Step= 254, Dmax= 1.8e-02 nm, Epot= -5.97045e+04 Fmax= 1.70830e+02, atom= 5051\n", - "Step= 255, Dmax= 2.2e-02 nm, Epot= -5.97121e+04 Fmax= 1.91495e+02, atom= 5051\n", - "Step= 256, Dmax= 2.6e-02 nm, Epot= -5.97167e+04 Fmax= 2.38105e+02, atom= 5051\n", - "Step= 257, Dmax= 3.2e-02 nm, Epot= -5.97191e+04 Fmax= 2.79075e+02, atom= 5051\n", - "Step= 259, Dmax= 1.9e-02 nm, Epot= -5.97454e+04 Fmax= 4.23782e+01, atom= 1319\n", - "Step= 260, Dmax= 2.3e-02 nm, Epot= -5.97519e+04 Fmax= 3.81711e+02, atom= 1319\n", - "Step= 261, Dmax= 2.7e-02 nm, Epot= -5.97869e+04 Fmax= 1.28726e+02, atom= 1319\n", - "Step= 263, Dmax= 1.6e-02 nm, Epot= -5.97949e+04 Fmax= 1.65876e+02, atom= 1319\n", - "Step= 264, Dmax= 2.0e-02 nm, Epot= -5.98026e+04 Fmax= 1.75747e+02, atom= 1319\n", - "Step= 265, Dmax= 2.4e-02 nm, Epot= -5.98091e+04 Fmax= 2.40416e+02, atom= 1319\n", - "Step= 266, Dmax= 2.8e-02 nm, Epot= -5.98163e+04 Fmax= 2.55718e+02, atom= 1319\n", - "Step= 267, Dmax= 3.4e-02 nm, Epot= -5.98209e+04 Fmax= 3.39142e+02, atom= 1319\n", - "Step= 268, Dmax= 4.1e-02 nm, Epot= -5.98261e+04 Fmax= 3.75544e+02, atom= 1319\n", - "Step= 269, Dmax= 4.9e-02 nm, Epot= -5.98282e+04 Fmax= 4.73619e+02, atom= 1319\n", - "Step= 271, Dmax= 2.9e-02 nm, Epot= -5.98530e+04 Fmax= 6.18993e+01, atom= 1318\n", - "Step= 272, Dmax= 3.5e-02 nm, Epot= -5.98663e+04 Fmax= 6.46697e+02, atom= 1318\n", - "Step= 273, Dmax= 4.2e-02 nm, Epot= -5.98917e+04 Fmax= 1.65695e+02, atom= 1319\n", - "Step= 275, Dmax= 2.5e-02 nm, Epot= -5.98978e+04 Fmax= 2.94874e+02, atom= 1319\n", - "Step= 276, Dmax= 3.0e-02 nm, Epot= -5.99062e+04 Fmax= 2.35808e+02, atom= 1319\n", - "Step= 277, Dmax= 3.6e-02 nm, Epot= -5.99087e+04 Fmax= 4.06924e+02, atom= 1319\n", - "Step= 278, Dmax= 4.4e-02 nm, Epot= -5.99171e+04 Fmax= 3.61301e+02, atom= 1319\n", - "Step= 280, Dmax= 2.6e-02 nm, Epot= -5.99307e+04 Fmax= 8.87213e+01, atom= 1319\n", - "Step= 281, Dmax= 3.2e-02 nm, Epot= -5.99414e+04 Fmax= 4.18033e+02, atom= 1319\n", - "Step= 282, Dmax= 3.8e-02 nm, Epot= -5.99546e+04 Fmax= 2.32465e+02, atom= 1319\n", - "Step= 284, Dmax= 2.3e-02 nm, Epot= -5.99621e+04 Fmax= 1.65416e+02, atom= 1319\n", - "Step= 285, Dmax= 2.7e-02 nm, Epot= -5.99676e+04 Fmax= 3.08849e+02, atom= 1319\n", - "Step= 286, Dmax= 3.3e-02 nm, Epot= -5.99752e+04 Fmax= 2.63161e+02, atom= 1319\n", - "Step= 287, Dmax= 3.9e-02 nm, Epot= -5.99774e+04 Fmax= 4.18453e+02, atom= 1319\n", - "Step= 288, Dmax= 4.7e-02 nm, Epot= -5.99840e+04 Fmax= 4.04201e+02, atom= 1319\n", - "Step= 290, Dmax= 2.8e-02 nm, Epot= -5.99987e+04 Fmax= 7.64403e+01, atom= 1319\n", - "Step= 291, Dmax= 3.4e-02 nm, Epot= -6.00103e+04 Fmax= 4.72924e+02, atom= 1319\n", - "Step= 292, Dmax= 4.1e-02 nm, Epot= -6.00260e+04 Fmax= 2.28258e+02, atom= 1319\n", - "Step= 294, Dmax= 2.4e-02 nm, Epot= -6.00327e+04 Fmax= 2.01055e+02, atom= 1319\n", - "Step= 295, Dmax= 2.9e-02 nm, Epot= -6.00376e+04 Fmax= 3.03494e+02, atom= 1319\n", - "Step= 296, Dmax= 3.5e-02 nm, Epot= -6.00436e+04 Fmax= 3.08345e+02, atom= 1319\n", - "Step= 297, Dmax= 4.2e-02 nm, Epot= -6.00463e+04 Fmax= 4.17414e+02, atom= 1319\n", - "Step= 298, Dmax= 5.1e-02 nm, Epot= -6.00499e+04 Fmax= 4.61089e+02, atom= 1319\n", - "Step= 299, Dmax= 6.1e-02 nm, Epot= -6.00500e+04 Fmax= 5.76279e+02, atom= 1319\n", - "Step= 301, Dmax= 3.6e-02 nm, Epot= -6.00740e+04 Fmax= 6.92350e+01, atom= 1318\n", - "Step= 303, Dmax= 2.2e-02 nm, Epot= -6.00849e+04 Fmax= 2.97816e+02, atom= 1319\n", - "Step= 304, Dmax= 2.6e-02 nm, Epot= -6.00940e+04 Fmax= 1.74488e+02, atom= 1319\n", - "Step= 305, Dmax= 3.1e-02 nm, Epot= -6.00963e+04 Fmax= 3.76278e+02, atom= 1319\n", - "Step= 306, Dmax= 3.8e-02 nm, Epot= -6.01053e+04 Fmax= 2.84534e+02, atom= 1319\n", - "Step= 308, Dmax= 2.3e-02 nm, Epot= -6.01145e+04 Fmax= 1.02150e+02, atom= 1319\n", - "Step= 309, Dmax= 2.7e-02 nm, Epot= -6.01210e+04 Fmax= 3.51456e+02, atom= 1319\n", - "Step= 310, Dmax= 3.3e-02 nm, Epot= -6.01310e+04 Fmax= 2.05725e+02, atom= 1319\n", - "Step= 312, Dmax= 2.0e-02 nm, Epot= -6.01375e+04 Fmax= 1.32276e+02, atom= 1319\n", - "Step= 313, Dmax= 2.3e-02 nm, Epot= -6.01429e+04 Fmax= 2.71747e+02, atom= 1319\n", - "Step= 314, Dmax= 2.8e-02 nm, Epot= -6.01498e+04 Fmax= 2.17193e+02, atom= 1319\n", - "Step= 315, Dmax= 3.4e-02 nm, Epot= -6.01523e+04 Fmax= 3.63914e+02, atom= 1319\n", - "Step= 316, Dmax= 4.1e-02 nm, Epot= -6.01588e+04 Fmax= 3.39846e+02, atom= 1319\n", - "Step= 318, Dmax= 2.4e-02 nm, Epot= -6.01697e+04 Fmax= 7.37318e+01, atom= 1319\n", - "Step= 319, Dmax= 2.9e-02 nm, Epot= -6.01788e+04 Fmax= 4.13958e+02, atom= 1319\n", - "Step= 320, Dmax= 3.5e-02 nm, Epot= -6.01916e+04 Fmax= 1.86138e+02, atom= 1319\n", - "Step= 322, Dmax= 2.1e-02 nm, Epot= -6.01974e+04 Fmax= 1.78388e+02, atom= 1319\n", - "Step= 323, Dmax= 2.5e-02 nm, Epot= -6.02022e+04 Fmax= 2.51869e+02, atom= 1319\n", - "Step= 324, Dmax= 3.0e-02 nm, Epot= -6.02074e+04 Fmax= 2.70618e+02, atom= 1319\n", - "Step= 325, Dmax= 3.6e-02 nm, Epot= -6.02108e+04 Fmax= 3.49031e+02, atom= 1319\n", - "Step= 326, Dmax= 4.4e-02 nm, Epot= -6.02141e+04 Fmax= 4.02081e+02, atom= 1319\n", - "Step= 327, Dmax= 5.2e-02 nm, Epot= -6.02156e+04 Fmax= 4.86209e+02, atom= 1319\n", - "Step= 329, Dmax= 3.1e-02 nm, Epot= -6.02336e+04 Fmax= 5.71155e+01, atom= 1319\n", - "Step= 330, Dmax= 3.8e-02 nm, Epot= -6.02368e+04 Fmax= 6.64340e+02, atom= 1318\n", - "Step= 331, Dmax= 4.5e-02 nm, Epot= -6.02655e+04 Fmax= 1.83676e+02, atom= 1319\n", - "Step= 333, Dmax= 2.7e-02 nm, Epot= -6.02695e+04 Fmax= 2.91250e+02, atom= 1319\n", - "Step= 334, Dmax= 3.3e-02 nm, Epot= -6.02756e+04 Fmax= 2.63202e+02, atom= 1319\n", - "Step= 335, Dmax= 3.9e-02 nm, Epot= -6.02765e+04 Fmax= 4.03992e+02, atom= 1319\n", - "Step= 336, Dmax= 4.7e-02 nm, Epot= -6.02819e+04 Fmax= 3.98621e+02, atom= 1319\n", - "Step= 338, Dmax= 2.8e-02 nm, Epot= -6.02956e+04 Fmax= 7.60762e+01, atom= 1319\n", - "Step= 339, Dmax= 3.4e-02 nm, Epot= -6.03017e+04 Fmax= 4.77231e+02, atom= 1319\n", - "Step= 340, Dmax= 4.1e-02 nm, Epot= -6.03171e+04 Fmax= 2.15730e+02, atom= 1319\n", - "Step= 342, Dmax= 2.4e-02 nm, Epot= -6.03227e+04 Fmax= 2.03128e+02, atom= 1319\n", - "Step= 343, Dmax= 2.9e-02 nm, Epot= -6.03264e+04 Fmax= 2.89043e+02, atom= 1319\n", - "Step= 344, Dmax= 3.5e-02 nm, Epot= -6.03312e+04 Fmax= 3.08965e+02, atom= 1319\n", - "Step= 345, Dmax= 4.2e-02 nm, Epot= -6.03330e+04 Fmax= 4.00348e+02, atom= 1319\n", - "Step= 346, Dmax= 5.0e-02 nm, Epot= -6.03353e+04 Fmax= 4.58882e+02, atom= 1319\n", - "Step= 348, Dmax= 3.0e-02 nm, Epot= -6.03520e+04 Fmax= 5.05216e+01, atom= 1319\n", - "Step= 349, Dmax= 3.6e-02 nm, Epot= -6.03634e+04 Fmax= 5.51052e+02, atom= 1319\n", - "Step= 350, Dmax= 4.4e-02 nm, Epot= -6.03847e+04 Fmax= 2.08449e+02, atom= 1319\n", - "Step= 352, Dmax= 2.6e-02 nm, Epot= -6.03894e+04 Fmax= 2.48168e+02, atom= 1319\n", - "Step= 353, Dmax= 3.1e-02 nm, Epot= -6.03939e+04 Fmax= 2.78026e+02, atom= 1319\n", - "Step= 354, Dmax= 3.8e-02 nm, Epot= -6.03962e+04 Fmax= 3.63994e+02, atom= 1319\n", - "Step= 355, Dmax= 4.5e-02 nm, Epot= -6.04000e+04 Fmax= 3.95144e+02, atom= 1319\n", - "Step= 357, Dmax= 2.7e-02 nm, Epot= -6.04132e+04 Fmax= 6.51975e+01, atom= 1319\n", - "Step= 358, Dmax= 3.3e-02 nm, Epot= -6.04186e+04 Fmax= 4.91131e+02, atom= 1319\n", - "Step= 359, Dmax= 3.9e-02 nm, Epot= -6.04361e+04 Fmax= 1.93860e+02, atom= 1319\n", - "Step= 361, Dmax= 2.3e-02 nm, Epot= -6.04414e+04 Fmax= 2.04614e+02, atom= 1319\n", - "Step= 362, Dmax= 2.8e-02 nm, Epot= -6.04453e+04 Fmax= 2.67362e+02, atom= 1319\n", - "Step= 363, Dmax= 3.4e-02 nm, Epot= -6.04495e+04 Fmax= 3.00671e+02, atom= 1319\n", - "Step= 364, Dmax= 4.0e-02 nm, Epot= -6.04514e+04 Fmax= 3.83352e+02, atom= 1319\n", - "Step= 365, Dmax= 4.9e-02 nm, Epot= -6.04542e+04 Fmax= 4.30970e+02, atom= 1319\n", - "Step= 367, Dmax= 2.9e-02 nm, Epot= -6.04695e+04 Fmax= 6.18336e+01, atom= 1319\n", - "Step= 368, Dmax= 3.5e-02 nm, Epot= -6.04722e+04 Fmax= 5.46742e+02, atom= 1319\n", - "Step= 369, Dmax= 4.2e-02 nm, Epot= -6.04944e+04 Fmax= 1.96927e+02, atom= 1319\n", - "Step= 371, Dmax= 2.5e-02 nm, Epot= -6.04991e+04 Fmax= 2.32225e+02, atom= 1319\n", - "Step= 372, Dmax= 3.0e-02 nm, Epot= -6.05030e+04 Fmax= 2.73007e+02, atom= 1319\n", - "Step= 373, Dmax= 3.6e-02 nm, Epot= -6.05060e+04 Fmax= 3.36710e+02, atom= 1319\n", - "Step= 374, Dmax= 4.4e-02 nm, Epot= -6.05082e+04 Fmax= 3.96413e+02, atom= 1319\n", - "Step= 375, Dmax= 5.2e-02 nm, Epot= -6.05088e+04 Fmax= 4.76611e+02, atom= 1319\n", - "Step= 377, Dmax= 3.1e-02 nm, Epot= -6.05272e+04 Fmax= 5.16323e+01, atom= 1319\n", - "Step= 378, Dmax= 3.8e-02 nm, Epot= -6.05276e+04 Fmax= 6.14499e+02, atom= 1319\n", - "Step= 379, Dmax= 4.5e-02 nm, Epot= -6.05569e+04 Fmax= 2.03659e+02, atom= 1319\n", - "Step= 381, Dmax= 2.7e-02 nm, Epot= -6.05610e+04 Fmax= 2.60531e+02, atom= 1319\n", - "Step= 382, Dmax= 3.2e-02 nm, Epot= -6.05650e+04 Fmax= 2.79866e+02, atom= 1319\n", - "Step= 383, Dmax= 3.9e-02 nm, Epot= -6.05663e+04 Fmax= 3.74775e+02, atom= 1319\n", - "Step= 384, Dmax= 4.7e-02 nm, Epot= -6.05691e+04 Fmax= 4.11038e+02, atom= 1319\n", - "Step= 386, Dmax= 2.8e-02 nm, Epot= -6.05838e+04 Fmax= 5.79211e+01, atom= 1319\n", - "Step= 387, Dmax= 3.4e-02 nm, Epot= -6.05889e+04 Fmax= 4.89873e+02, atom= 1319\n", - "Step= 388, Dmax= 4.0e-02 nm, Epot= -6.06071e+04 Fmax= 1.97414e+02, atom= 1319\n", - "Step= 390, Dmax= 2.4e-02 nm, Epot= -6.06115e+04 Fmax= 2.17537e+02, atom= 1319\n", - "Step= 391, Dmax= 2.9e-02 nm, Epot= -6.06147e+04 Fmax= 2.68041e+02, atom= 1319\n", - "Step= 392, Dmax= 3.5e-02 nm, Epot= -6.06174e+04 Fmax= 3.21251e+02, atom= 1319\n", - "Step= 393, Dmax= 4.2e-02 nm, Epot= -6.06190e+04 Fmax= 3.79032e+02, atom= 1319\n", - "Step= 395, Dmax= 2.5e-02 nm, Epot= -6.06328e+04 Fmax= 4.36223e+01, atom= 1319\n", - "Step= 396, Dmax= 3.0e-02 nm, Epot= -6.06401e+04 Fmax= 4.74855e+02, atom= 1319\n", - "Step= 397, Dmax= 3.6e-02 nm, Epot= -6.06604e+04 Fmax= 1.57750e+02, atom= 1319\n", - "Step= 399, Dmax= 2.2e-02 nm, Epot= -6.06641e+04 Fmax= 2.12313e+02, atom= 1319\n", - "Step= 400, Dmax= 2.6e-02 nm, Epot= -6.06682e+04 Fmax= 2.24630e+02, atom= 1319\n", - "Step= 401, Dmax= 3.1e-02 nm, Epot= -6.06700e+04 Fmax= 3.00293e+02, atom= 1319\n", - "Step= 402, Dmax= 3.8e-02 nm, Epot= -6.06728e+04 Fmax= 3.31786e+02, atom= 1319\n", - "Step= 404, Dmax= 2.3e-02 nm, Epot= -6.06847e+04 Fmax= 4.53620e+01, atom= 1319\n", - "Step= 405, Dmax= 2.7e-02 nm, Epot= -6.06914e+04 Fmax= 4.01247e+02, atom= 1319\n", - "Step= 406, Dmax= 3.2e-02 nm, Epot= -6.07079e+04 Fmax= 1.48220e+02, atom= 1319\n", - "Step= 408, Dmax= 1.9e-02 nm, Epot= -6.07116e+04 Fmax= 1.84527e+02, atom= 1319\n", - "Step= 409, Dmax= 2.3e-02 nm, Epot= -6.07151e+04 Fmax= 2.06689e+02, atom= 1319\n", - "Step= 410, Dmax= 2.8e-02 nm, Epot= -6.07169e+04 Fmax= 2.67366e+02, atom= 1319\n", - "Step= 411, Dmax= 3.4e-02 nm, Epot= -6.07192e+04 Fmax= 2.96362e+02, atom= 1319\n", - "Step= 413, Dmax= 2.0e-02 nm, Epot= -6.07315e+04 Fmax= 4.34829e+01, atom= 1319\n", - "Step= 414, Dmax= 2.4e-02 nm, Epot= -6.07318e+04 Fmax= 3.67845e+02, atom= 1319\n", - "Step= 415, Dmax= 2.9e-02 nm, Epot= -6.07518e+04 Fmax= 1.31639e+02, atom= 1319\n", - "Step= 417, Dmax= 1.7e-02 nm, Epot= -6.07548e+04 Fmax= 1.63602e+02, atom= 1319\n", - "Step= 418, Dmax= 2.1e-02 nm, Epot= -6.07572e+04 Fmax= 1.88990e+02, atom= 1319\n", - "Step= 419, Dmax= 2.5e-02 nm, Epot= -6.07577e+04 Fmax= 2.32875e+02, atom= 1319\n", - "Step= 421, Dmax= 1.5e-02 nm, Epot= -6.07708e+04 Fmax= 3.30466e+01, atom= 2326\n", - "Step= 422, Dmax= 1.8e-02 nm, Epot= -6.07767e+04 Fmax= 3.04932e+02, atom= 2326\n", - "Step= 423, Dmax= 2.2e-02 nm, Epot= -6.07912e+04 Fmax= 9.78066e+01, atom= 1223\n", - "Step= 425, Dmax= 1.3e-02 nm, Epot= -6.07950e+04 Fmax= 1.25476e+02, atom= 1223\n", - "Step= 426, Dmax= 1.6e-02 nm, Epot= -6.07985e+04 Fmax= 1.45130e+02, atom= 1223\n", - "Step= 427, Dmax= 1.9e-02 nm, Epot= -6.08015e+04 Fmax= 1.89108e+02, atom= 1223\n", - "Step= 428, Dmax= 2.2e-02 nm, Epot= -6.08046e+04 Fmax= 2.04297e+02, atom= 1223\n", - "Step= 429, Dmax= 2.7e-02 nm, Epot= -6.08059e+04 Fmax= 2.74445e+02, atom= 1223\n", - "Step= 430, Dmax= 3.2e-02 nm, Epot= -6.08084e+04 Fmax= 2.93029e+02, atom= 1223\n", - "Step= 432, Dmax= 1.9e-02 nm, Epot= -6.08203e+04 Fmax= 4.92068e+01, atom= 1223\n", - "Step= 433, Dmax= 2.3e-02 nm, Epot= -6.08255e+04 Fmax= 3.74352e+02, atom= 1223\n", - "Step= 434, Dmax= 2.8e-02 nm, Epot= -6.08374e+04 Fmax= 1.59570e+02, atom= 1223\n", - "Step= 436, Dmax= 1.7e-02 nm, Epot= -6.08415e+04 Fmax= 1.18581e+02, atom= 1223\n", - "Step= 437, Dmax= 2.0e-02 nm, Epot= -6.08439e+04 Fmax= 2.38973e+02, atom= 1223\n", - "Step= 438, Dmax= 2.4e-02 nm, Epot= -6.08490e+04 Fmax= 1.78082e+02, atom= 1223\n", - "Step= 440, Dmax= 1.4e-02 nm, Epot= -6.08539e+04 Fmax= 7.59461e+01, atom= 1223\n", - "Step= 441, Dmax= 1.7e-02 nm, Epot= -6.08580e+04 Fmax= 2.27286e+02, atom= 1223\n", - "Step= 442, Dmax= 2.1e-02 nm, Epot= -6.08635e+04 Fmax= 1.44711e+02, atom= 1223\n", - "Step= 443, Dmax= 2.5e-02 nm, Epot= -6.08645e+04 Fmax= 2.95004e+02, atom= 1223\n", - "Step= 444, Dmax= 3.0e-02 nm, Epot= -6.08700e+04 Fmax= 2.32901e+02, atom= 1223\n", - "Step= 446, Dmax= 1.8e-02 nm, Epot= -6.08762e+04 Fmax= 7.04377e+01, atom= 1223\n", - "Step= 447, Dmax= 2.2e-02 nm, Epot= -6.08777e+04 Fmax= 3.43073e+02, atom= 1223\n", - "Step= 448, Dmax= 2.6e-02 nm, Epot= -6.08879e+04 Fmax= 1.24836e+02, atom= 1223\n", - "Step= 450, Dmax= 1.6e-02 nm, Epot= -6.08917e+04 Fmax= 1.42072e+02, atom= 1223\n", - "Step= 451, Dmax= 1.9e-02 nm, Epot= -6.08948e+04 Fmax= 1.81305e+02, atom= 1223\n", - "Step= 452, Dmax= 2.2e-02 nm, Epot= -6.08980e+04 Fmax= 2.14994e+02, atom= 1223\n", - "Step= 453, Dmax= 2.7e-02 nm, Epot= -6.09003e+04 Fmax= 2.53778e+02, atom= 1223\n", - "Step= 454, Dmax= 3.2e-02 nm, Epot= -6.09020e+04 Fmax= 3.13246e+02, atom= 1223\n", - "Step= 455, Dmax= 3.9e-02 nm, Epot= -6.09029e+04 Fmax= 3.64355e+02, atom= 1223\n", - "Step= 457, Dmax= 2.3e-02 nm, Epot= -6.09160e+04 Fmax= 4.65659e+01, atom= 1223\n", - "Step= 458, Dmax= 2.8e-02 nm, Epot= -6.09208e+04 Fmax= 4.79801e+02, atom= 1223\n", - "Step= 459, Dmax= 3.4e-02 nm, Epot= -6.09356e+04 Fmax= 1.97644e+02, atom= 1223\n", - "Step= 461, Dmax= 2.0e-02 nm, Epot= -6.09399e+04 Fmax= 1.28547e+02, atom= 1223\n", - "Step= 462, Dmax= 2.4e-02 nm, Epot= -6.09409e+04 Fmax= 3.01190e+02, atom= 1223\n", - "Step= 463, Dmax= 2.9e-02 nm, Epot= -6.09471e+04 Fmax= 1.97468e+02, atom= 1223\n", - "Step= 465, Dmax= 1.7e-02 nm, Epot= -6.09522e+04 Fmax= 1.00804e+02, atom= 1223\n", - "Step= 466, Dmax= 2.1e-02 nm, Epot= -6.09543e+04 Fmax= 2.63690e+02, atom= 1223\n", - "Step= 467, Dmax= 2.5e-02 nm, Epot= -6.09602e+04 Fmax= 1.78006e+02, atom= 1223\n", - "Step= 469, Dmax= 1.5e-02 nm, Epot= -6.09647e+04 Fmax= 7.47557e+01, atom= 1223\n", - "Step= 470, Dmax= 1.8e-02 nm, Epot= -6.09677e+04 Fmax= 2.55234e+02, atom= 1223\n", - "Step= 471, Dmax= 2.2e-02 nm, Epot= -6.09741e+04 Fmax= 1.22540e+02, atom= 1223\n", - "Step= 473, Dmax= 1.3e-02 nm, Epot= -6.09779e+04 Fmax= 1.02993e+02, atom= 1223\n", - "Step= 474, Dmax= 1.6e-02 nm, Epot= -6.09811e+04 Fmax= 1.64853e+02, atom= 1223\n", - "Step= 475, Dmax= 1.9e-02 nm, Epot= -6.09848e+04 Fmax= 1.64522e+02, atom= 1223\n", - "Step= 476, Dmax= 2.2e-02 nm, Epot= -6.09870e+04 Fmax= 2.23727e+02, atom= 1223\n", - "Step= 477, Dmax= 2.7e-02 nm, Epot= -6.09899e+04 Fmax= 2.47590e+02, atom= 1223\n", - "Step= 478, Dmax= 3.2e-02 nm, Epot= -6.09907e+04 Fmax= 3.14368e+02, atom= 1223\n", - "Step= 479, Dmax= 3.9e-02 nm, Epot= -6.09921e+04 Fmax= 3.58548e+02, atom= 1223\n", - "Step= 481, Dmax= 2.3e-02 nm, Epot= -6.10042e+04 Fmax= 6.45564e+01, atom= 2326\n", - "Step= 482, Dmax= 2.8e-02 nm, Epot= -6.10077e+04 Fmax= 4.22201e+02, atom= 2326\n", - "Step= 483, Dmax= 3.3e-02 nm, Epot= -6.10168e+04 Fmax= 1.82764e+02, atom= 1223\n", - "Step= 485, Dmax= 2.0e-02 nm, Epot= -6.10212e+04 Fmax= 1.44877e+02, atom= 1223\n", - "Step= 487, Dmax= 1.2e-02 nm, Epot= -6.10253e+04 Fmax= 6.19955e+01, atom= 1223\n", - "Step= 488, Dmax= 1.4e-02 nm, Epot= -6.10291e+04 Fmax= 2.01341e+02, atom= 1223\n", - "Step= 489, Dmax= 1.7e-02 nm, Epot= -6.10341e+04 Fmax= 1.01983e+02, atom= 1223\n", - "Step= 490, Dmax= 2.1e-02 nm, Epot= -6.10347e+04 Fmax= 2.78053e+02, atom= 1223\n", - "Step= 491, Dmax= 2.5e-02 nm, Epot= -6.10412e+04 Fmax= 1.59365e+02, atom= 1223\n", - "Step= 493, Dmax= 1.5e-02 nm, Epot= -6.10456e+04 Fmax= 9.52809e+01, atom= 1223\n", - "Step= 494, Dmax= 1.8e-02 nm, Epot= -6.10477e+04 Fmax= 2.16944e+02, atom= 1223\n", - "Step= 495, Dmax= 2.2e-02 nm, Epot= -6.10526e+04 Fmax= 1.62664e+02, atom= 1223\n", - "Step= 497, Dmax= 1.3e-02 nm, Epot= -6.10568e+04 Fmax= 5.81613e+01, atom= 1223\n", - "Step= 498, Dmax= 1.6e-02 nm, Epot= -6.10605e+04 Fmax= 2.30065e+02, atom= 1223\n", - "Step= 499, Dmax= 1.9e-02 nm, Epot= -6.10663e+04 Fmax= 9.80535e+01, atom= 1223\n", - "Step= 501, Dmax= 1.1e-02 nm, Epot= -6.10697e+04 Fmax= 9.64444e+01, atom= 1223\n", - "Step= 502, Dmax= 1.3e-02 nm, Epot= -6.10728e+04 Fmax= 1.33882e+02, atom= 1223\n", - "Step= 503, Dmax= 1.6e-02 nm, Epot= -6.10759e+04 Fmax= 1.50261e+02, atom= 1223\n", - "Step= 504, Dmax= 1.9e-02 nm, Epot= -6.10785e+04 Fmax= 1.83555e+02, atom= 1223\n", - "Step= 505, Dmax= 2.3e-02 nm, Epot= -6.10809e+04 Fmax= 2.23775e+02, atom= 1223\n", - "Step= 506, Dmax= 2.8e-02 nm, Epot= -6.10828e+04 Fmax= 2.58840e+02, atom= 1223\n", - "Step= 507, Dmax= 3.3e-02 nm, Epot= -6.10835e+04 Fmax= 3.24092e+02, atom= 1223\n", - "Step= 508, Dmax= 4.0e-02 nm, Epot= -6.10837e+04 Fmax= 3.73191e+02, atom= 1223\n", - "Step= 510, Dmax= 2.4e-02 nm, Epot= -6.10974e+04 Fmax= 4.94931e+01, atom= 2002\n", - "Step= 511, Dmax= 2.9e-02 nm, Epot= -6.10982e+04 Fmax= 4.71037e+02, atom= 1223\n", - "Step= 512, Dmax= 3.5e-02 nm, Epot= -6.11131e+04 Fmax= 2.19061e+02, atom= 1223\n", - "Step= 514, Dmax= 2.1e-02 nm, Epot= -6.11176e+04 Fmax= 1.18684e+02, atom= 1223\n", - "Step= 516, Dmax= 1.2e-02 nm, Epot= -6.11210e+04 Fmax= 9.84646e+01, atom= 1223\n", - "Step= 517, Dmax= 1.5e-02 nm, Epot= -6.11240e+04 Fmax= 1.54585e+02, atom= 1223\n", - "Step= 518, Dmax= 1.8e-02 nm, Epot= -6.11271e+04 Fmax= 1.58661e+02, atom= 1223\n", - "Step= 519, Dmax= 2.2e-02 nm, Epot= -6.11292e+04 Fmax= 2.11798e+02, atom= 1223\n", - "Step= 520, Dmax= 2.6e-02 nm, Epot= -6.11315e+04 Fmax= 2.37670e+02, atom= 1223\n", - "Step= 521, Dmax= 3.1e-02 nm, Epot= -6.11322e+04 Fmax= 2.99094e+02, atom= 1223\n", - "Step= 522, Dmax= 3.7e-02 nm, Epot= -6.11330e+04 Fmax= 3.44767e+02, atom= 1223\n", - "Step= 524, Dmax= 2.2e-02 nm, Epot= -6.11447e+04 Fmax= 5.97056e+01, atom= 2326\n", - "Step= 525, Dmax= 2.7e-02 nm, Epot= -6.11474e+04 Fmax= 4.00193e+02, atom= 2326\n", - "Step= 526, Dmax= 3.2e-02 nm, Epot= -6.11562e+04 Fmax= 1.77130e+02, atom= 1223\n", - "Step= 528, Dmax= 1.9e-02 nm, Epot= -6.11602e+04 Fmax= 1.38647e+02, atom= 1223\n", - "Step= 530, Dmax= 1.2e-02 nm, Epot= -6.11639e+04 Fmax= 6.03498e+01, atom= 1223\n", - "Step= 531, Dmax= 1.4e-02 nm, Epot= -6.11672e+04 Fmax= 1.89772e+02, atom= 1223\n", - "Step= 532, Dmax= 1.7e-02 nm, Epot= -6.11718e+04 Fmax= 1.00613e+02, atom= 1223\n", - "Step= 533, Dmax= 2.0e-02 nm, Epot= -6.11721e+04 Fmax= 2.60538e+02, atom= 1223\n", - "Step= 534, Dmax= 2.4e-02 nm, Epot= -6.11779e+04 Fmax= 1.57938e+02, atom= 1223\n", - "Step= 536, Dmax= 1.4e-02 nm, Epot= -6.11822e+04 Fmax= 8.63103e+01, atom= 1223\n", - "Step= 537, Dmax= 1.7e-02 nm, Epot= -6.11839e+04 Fmax= 2.13303e+02, atom= 1223\n", - "Step= 538, Dmax= 2.1e-02 nm, Epot= -6.11888e+04 Fmax= 1.49692e+02, atom= 1223\n", - "Step= 540, Dmax= 1.2e-02 nm, Epot= -6.11926e+04 Fmax= 6.22881e+01, atom= 1223\n", - "Step= 541, Dmax= 1.5e-02 nm, Epot= -6.11953e+04 Fmax= 2.08925e+02, atom= 1223\n", - "Step= 542, Dmax= 1.8e-02 nm, Epot= -6.12004e+04 Fmax= 1.03819e+02, atom= 1223\n", - "Step= 544, Dmax= 1.1e-02 nm, Epot= -6.12036e+04 Fmax= 8.21175e+01, atom= 1223\n", - "Step= 545, Dmax= 1.3e-02 nm, Epot= -6.12064e+04 Fmax= 1.39020e+02, atom= 1223\n", - "Step= 546, Dmax= 1.5e-02 nm, Epot= -6.12096e+04 Fmax= 1.32133e+02, atom= 1223\n", - "Step= 547, Dmax= 1.9e-02 nm, Epot= -6.12115e+04 Fmax= 1.88047e+02, atom= 1223\n", - "Step= 548, Dmax= 2.2e-02 nm, Epot= -6.12142e+04 Fmax= 2.00684e+02, atom= 1223\n", - "Step= 549, Dmax= 2.7e-02 nm, Epot= -6.12150e+04 Fmax= 2.62648e+02, atom= 1223\n", - "Step= 550, Dmax= 3.2e-02 nm, Epot= -6.12166e+04 Fmax= 2.94405e+02, atom= 1223\n", - "Step= 552, Dmax= 1.9e-02 nm, Epot= -6.12259e+04 Fmax= 5.23357e+01, atom= 2326\n", - "Step= 553, Dmax= 2.3e-02 nm, Epot= -6.12293e+04 Fmax= 3.43597e+02, atom= 2326\n", - "Step= 554, Dmax= 2.8e-02 nm, Epot= -6.12373e+04 Fmax= 1.53810e+02, atom= 1223\n", - "Step= 556, Dmax= 1.7e-02 nm, Epot= -6.12409e+04 Fmax= 1.21731e+02, atom= 1223\n", - "Step= 557, Dmax= 2.0e-02 nm, Epot= -6.12416e+04 Fmax= 2.24143e+02, atom= 1223\n", - "Step= 558, Dmax= 2.4e-02 nm, Epot= -6.12460e+04 Fmax= 1.91440e+02, atom= 1223\n", - "Step= 560, Dmax= 1.4e-02 nm, Epot= -6.12510e+04 Fmax= 5.48196e+01, atom= 1223\n", - "Step= 561, Dmax= 1.7e-02 nm, Epot= -6.12531e+04 Fmax= 2.69031e+02, atom= 1223\n", - "Step= 562, Dmax= 2.1e-02 nm, Epot= -6.12605e+04 Fmax= 1.00313e+02, atom= 1223\n", - "Step= 564, Dmax= 1.2e-02 nm, Epot= -6.12635e+04 Fmax= 1.10796e+02, atom= 1223\n", - "Step= 565, Dmax= 1.5e-02 nm, Epot= -6.12661e+04 Fmax= 1.44672e+02, atom= 1223\n", - "Step= 566, Dmax= 1.8e-02 nm, Epot= -6.12687e+04 Fmax= 1.67308e+02, atom= 1223\n", - "Step= 567, Dmax= 2.1e-02 nm, Epot= -6.12706e+04 Fmax= 2.02282e+02, atom= 1223\n", - "Step= 568, Dmax= 2.6e-02 nm, Epot= -6.12724e+04 Fmax= 2.45964e+02, atom= 1223\n", - "Step= 569, Dmax= 3.1e-02 nm, Epot= -6.12732e+04 Fmax= 2.88150e+02, atom= 1223\n", - "Step= 571, Dmax= 1.9e-02 nm, Epot= -6.12828e+04 Fmax= 3.52276e+01, atom= 2002\n", - "Step= 572, Dmax= 2.2e-02 nm, Epot= -6.12895e+04 Fmax= 3.37060e+02, atom= 1223\n", - "Step= 573, Dmax= 2.7e-02 nm, Epot= -6.12994e+04 Fmax= 1.66757e+02, atom= 1223\n", - "Step= 575, Dmax= 1.6e-02 nm, Epot= -6.13033e+04 Fmax= 9.76431e+01, atom= 1223\n", - "Step= 576, Dmax= 1.9e-02 nm, Epot= -6.13042e+04 Fmax= 2.41500e+02, atom= 1223\n", - "Step= 577, Dmax= 2.3e-02 nm, Epot= -6.13096e+04 Fmax= 1.55215e+02, atom= 1223\n", - "Step= 579, Dmax= 1.4e-02 nm, Epot= -6.13136e+04 Fmax= 8.21985e+01, atom= 1223\n", - "Step= 580, Dmax= 1.7e-02 nm, Epot= -6.13156e+04 Fmax= 2.05423e+02, atom= 1223\n", - "Step= 581, Dmax= 2.0e-02 nm, Epot= -6.13203e+04 Fmax= 1.41518e+02, atom= 1223\n", - "Step= 583, Dmax= 1.2e-02 nm, Epot= -6.13241e+04 Fmax= 6.04040e+01, atom= 1223\n", - "Step= 584, Dmax= 1.4e-02 nm, Epot= -6.13270e+04 Fmax= 1.96301e+02, atom= 1223\n", - "Step= 585, Dmax= 1.7e-02 nm, Epot= -6.13321e+04 Fmax= 1.02305e+02, atom= 1223\n", - "Step= 587, Dmax= 1.0e-02 nm, Epot= -6.13353e+04 Fmax= 7.60511e+01, atom= 1223\n", - "Step= 588, Dmax= 1.2e-02 nm, Epot= -6.13383e+04 Fmax= 1.36678e+02, atom= 1223\n", - "Step= 589, Dmax= 1.5e-02 nm, Epot= -6.13417e+04 Fmax= 1.22432e+02, atom= 1223\n", - "Step= 590, Dmax= 1.8e-02 nm, Epot= -6.13436e+04 Fmax= 1.85066e+02, atom= 1223\n", - "Step= 591, Dmax= 2.1e-02 nm, Epot= -6.13467e+04 Fmax= 1.86598e+02, atom= 1223\n", - "Step= 592, Dmax= 2.6e-02 nm, Epot= -6.13471e+04 Fmax= 2.58182e+02, atom= 1223\n", - "Step= 593, Dmax= 3.1e-02 nm, Epot= -6.13494e+04 Fmax= 2.74523e+02, atom= 1223\n", - "Step= 595, Dmax= 1.9e-02 nm, Epot= -6.13585e+04 Fmax= 5.13218e+01, atom= 2326\n", - "Step= 596, Dmax= 2.2e-02 nm, Epot= -6.13605e+04 Fmax= 3.35681e+02, atom= 2326\n", - "Step= 597, Dmax= 2.7e-02 nm, Epot= -6.13702e+04 Fmax= 1.48336e+02, atom= 1223\n", - "Step= 599, Dmax= 1.6e-02 nm, Epot= -6.13739e+04 Fmax= 1.16013e+02, atom= 1223\n", - "Step= 600, Dmax= 1.9e-02 nm, Epot= -6.13748e+04 Fmax= 2.15015e+02, atom= 1223\n", - "Step= 601, Dmax= 2.3e-02 nm, Epot= -6.13792e+04 Fmax= 1.82102e+02, atom= 1223\n", - "Step= 603, Dmax= 1.4e-02 nm, Epot= -6.13843e+04 Fmax= 5.32855e+01, atom= 1223\n", - "Step= 604, Dmax= 1.7e-02 nm, Epot= -6.13867e+04 Fmax= 2.51868e+02, atom= 1223\n", - "Step= 605, Dmax= 2.0e-02 nm, Epot= -6.13940e+04 Fmax= 9.92775e+01, atom= 1223\n", - "Step= 607, Dmax= 1.2e-02 nm, Epot= -6.13972e+04 Fmax= 1.03082e+02, atom= 1223\n", - "Step= 608, Dmax= 1.4e-02 nm, Epot= -6.13998e+04 Fmax= 1.41508e+02, atom= 1223\n", - "Step= 609, Dmax= 1.7e-02 nm, Epot= -6.14026e+04 Fmax= 1.55968e+02, atom= 1223\n", - "Step= 610, Dmax= 2.1e-02 nm, Epot= -6.14045e+04 Fmax= 1.97491e+02, atom= 1223\n", - "Step= 611, Dmax= 2.5e-02 nm, Epot= -6.14066e+04 Fmax= 2.30065e+02, atom= 1223\n", - "Step= 612, Dmax= 3.0e-02 nm, Epot= -6.14071e+04 Fmax= 2.80509e+02, atom= 1223\n", - "Step= 613, Dmax= 3.6e-02 nm, Epot= -6.14073e+04 Fmax= 3.32363e+02, atom= 1223\n", - "Step= 615, Dmax= 2.1e-02 nm, Epot= -6.14204e+04 Fmax= 5.60515e+01, atom= 2326\n", - "Step= 616, Dmax= 2.6e-02 nm, Epot= -6.14238e+04 Fmax= 3.65824e+02, atom= 2326\n", - "Step= 617, Dmax= 3.1e-02 nm, Epot= -6.14322e+04 Fmax= 1.67807e+02, atom= 1223\n", - "Step= 619, Dmax= 1.8e-02 nm, Epot= -6.14361e+04 Fmax= 1.34038e+02, atom= 1223\n", - "Step= 621, Dmax= 1.1e-02 nm, Epot= -6.14401e+04 Fmax= 5.50527e+01, atom= 1223\n", - "Step= 622, Dmax= 1.3e-02 nm, Epot= -6.14435e+04 Fmax= 1.78651e+02, atom= 1223\n", - "Step= 623, Dmax= 1.6e-02 nm, Epot= -6.14483e+04 Fmax= 9.60041e+01, atom= 1223\n", - "Step= 624, Dmax= 1.9e-02 nm, Epot= -6.14486e+04 Fmax= 2.41824e+02, atom= 1223\n", - "Step= 625, Dmax= 2.3e-02 nm, Epot= -6.14546e+04 Fmax= 1.53190e+02, atom= 1223\n", - "Step= 627, Dmax= 1.4e-02 nm, Epot= -6.14590e+04 Fmax= 7.78358e+01, atom= 1223\n", - "Step= 628, Dmax= 1.7e-02 nm, Epot= -6.14606e+04 Fmax= 2.05742e+02, atom= 1223\n", - "Step= 629, Dmax= 2.0e-02 nm, Epot= -6.14660e+04 Fmax= 1.35763e+02, atom= 1223\n", - "Step= 631, Dmax= 1.2e-02 nm, Epot= -6.14699e+04 Fmax= 6.48805e+01, atom= 1223\n", - "Step= 632, Dmax= 1.4e-02 nm, Epot= -6.14724e+04 Fmax= 1.86673e+02, atom= 1223\n", - "Step= 633, Dmax= 1.7e-02 nm, Epot= -6.14775e+04 Fmax= 1.07111e+02, atom= 1223\n", - "Step= 635, Dmax= 1.0e-02 nm, Epot= -6.14809e+04 Fmax= 6.79335e+01, atom= 1223\n", - "Step= 636, Dmax= 1.2e-02 nm, Epot= -6.14839e+04 Fmax= 1.41408e+02, atom= 1223\n", - "Step= 637, Dmax= 1.5e-02 nm, Epot= -6.14877e+04 Fmax= 1.13284e+02, atom= 1223\n", - "Step= 638, Dmax= 1.8e-02 nm, Epot= -6.14891e+04 Fmax= 1.89173e+02, atom= 1223\n", - "Step= 639, Dmax= 2.1e-02 nm, Epot= -6.14928e+04 Fmax= 1.76115e+02, atom= 1223\n", - "Step= 641, Dmax= 1.3e-02 nm, Epot= -6.14983e+04 Fmax= 3.97391e+01, atom= 1223\n", - "Step= 642, Dmax= 1.5e-02 nm, Epot= -6.15019e+04 Fmax= 2.42423e+02, atom= 1223\n", - "Step= 643, Dmax= 1.8e-02 nm, Epot= -6.15104e+04 Fmax= 8.07222e+01, atom= 1223\n", - "Step= 645, Dmax= 1.1e-02 nm, Epot= -6.15136e+04 Fmax= 1.05926e+02, atom= 1223\n", - "Step= 646, Dmax= 1.3e-02 nm, Epot= -6.15166e+04 Fmax= 1.17903e+02, atom= 1223\n", - "Step= 647, Dmax= 1.6e-02 nm, Epot= -6.15191e+04 Fmax= 1.55289e+02, atom= 1223\n", - "Step= 648, Dmax= 1.9e-02 nm, Epot= -6.15218e+04 Fmax= 1.67975e+02, atom= 1223\n", - "Step= 649, Dmax= 2.3e-02 nm, Epot= -6.15228e+04 Fmax= 2.24444e+02, atom= 1223\n", - "Step= 650, Dmax= 2.8e-02 nm, Epot= -6.15247e+04 Fmax= 2.41343e+02, atom= 1223\n", - "Step= 652, Dmax= 1.7e-02 nm, Epot= -6.15343e+04 Fmax= 4.47053e+01, atom= 2002\n", - "Step= 653, Dmax= 2.0e-02 nm, Epot= -6.15378e+04 Fmax= 2.82850e+02, atom= 2002\n", - "Step= 654, Dmax= 2.4e-02 nm, Epot= -6.15469e+04 Fmax= 1.28913e+02, atom= 2003\n", - "Step= 656, Dmax= 1.4e-02 nm, Epot= -6.15506e+04 Fmax= 1.11679e+02, atom= 2003\n", - "Step= 657, Dmax= 1.7e-02 nm, Epot= -6.15523e+04 Fmax= 1.81701e+02, atom= 2003\n", - "Step= 658, Dmax= 2.1e-02 nm, Epot= -6.15561e+04 Fmax= 1.61320e+02, atom= 2003\n", - "Step= 660, Dmax= 1.2e-02 nm, Epot= -6.15613e+04 Fmax= 5.08633e+01, atom= 2003\n", - "Step= 661, Dmax= 1.5e-02 nm, Epot= -6.15649e+04 Fmax= 1.95413e+02, atom= 2003\n", - "Step= 662, Dmax= 1.8e-02 nm, Epot= -6.15705e+04 Fmax= 1.14628e+02, atom= 2003\n", - "Step= 664, Dmax= 1.1e-02 nm, Epot= -6.15742e+04 Fmax= 6.40345e+01, atom= 2003\n", - "Step= 665, Dmax= 1.3e-02 nm, Epot= -6.15775e+04 Fmax= 1.54010e+02, atom= 2003\n", - "Step= 666, Dmax= 1.5e-02 nm, Epot= -6.15816e+04 Fmax= 1.01478e+02, atom= 2003\n", - "Step= 667, Dmax= 1.8e-02 nm, Epot= -6.15825e+04 Fmax= 2.14265e+02, atom= 2003\n", - "Step= 668, Dmax= 2.2e-02 nm, Epot= -6.15877e+04 Fmax= 1.53961e+02, atom= 2003\n", - "Step= 670, Dmax= 1.3e-02 nm, Epot= -6.15923e+04 Fmax= 7.17153e+01, atom= 2003\n", - "Step= 671, Dmax= 1.6e-02 nm, Epot= -6.15944e+04 Fmax= 1.94172e+02, atom= 2003\n", - "Step= 672, Dmax= 1.9e-02 nm, Epot= -6.15995e+04 Fmax= 1.34465e+02, atom= 2003\n", - "Step= 674, Dmax= 1.1e-02 nm, Epot= -6.16035e+04 Fmax= 5.76225e+01, atom= 2003\n", - "Step= 675, Dmax= 1.4e-02 nm, Epot= -6.16069e+04 Fmax= 1.72810e+02, atom= 2003\n", - "Step= 676, Dmax= 1.7e-02 nm, Epot= -6.16116e+04 Fmax= 1.01823e+02, atom= 2003\n", - "Step= 677, Dmax= 2.0e-02 nm, Epot= -6.16117e+04 Fmax= 2.34006e+02, atom= 2003\n", - "Step= 678, Dmax= 2.4e-02 nm, Epot= -6.16176e+04 Fmax= 1.61353e+02, atom= 2003\n", - "Step= 680, Dmax= 1.4e-02 nm, Epot= -6.16223e+04 Fmax= 7.88245e+01, atom= 2003\n", - "Step= 681, Dmax= 1.7e-02 nm, Epot= -6.16237e+04 Fmax= 2.08074e+02, atom= 2003\n", - "Step= 682, Dmax= 2.1e-02 nm, Epot= -6.16290e+04 Fmax= 1.42235e+02, atom= 2003\n", - "Step= 684, Dmax= 1.2e-02 nm, Epot= -6.16332e+04 Fmax= 6.41023e+01, atom= 2003\n", - "Step= 685, Dmax= 1.5e-02 nm, Epot= -6.16361e+04 Fmax= 1.80185e+02, atom= 2003\n", - "Step= 686, Dmax= 1.8e-02 nm, Epot= -6.16408e+04 Fmax= 1.14791e+02, atom= 2003\n", - "Step= 688, Dmax= 1.1e-02 nm, Epot= -6.16442e+04 Fmax= 6.38684e+01, atom= 2003\n", - "Step= 689, Dmax= 1.3e-02 nm, Epot= -6.16473e+04 Fmax= 1.49940e+02, atom= 2003\n", - "Step= 690, Dmax= 1.5e-02 nm, Epot= -6.16512e+04 Fmax= 1.09117e+02, atom= 2003\n", - "Step= 691, Dmax= 1.8e-02 nm, Epot= -6.16525e+04 Fmax= 1.97989e+02, atom= 2003\n", - "Step= 692, Dmax= 2.2e-02 nm, Epot= -6.16564e+04 Fmax= 1.75100e+02, atom= 2003\n", - "Step= 694, Dmax= 1.3e-02 nm, Epot= -6.16616e+04 Fmax= 4.58183e+01, atom= 2003\n", - "Step= 695, Dmax= 1.6e-02 nm, Epot= -6.16655e+04 Fmax= 2.11814e+02, atom= 2003\n", - "Step= 696, Dmax= 1.9e-02 nm, Epot= -6.16717e+04 Fmax= 1.04387e+02, atom= 2003\n", - "Step= 698, Dmax= 1.1e-02 nm, Epot= -6.16749e+04 Fmax= 8.76908e+01, atom= 2003\n", - "Step= 699, Dmax= 1.4e-02 nm, Epot= -6.16773e+04 Fmax= 1.41051e+02, atom= 2003\n", - "Step= 700, Dmax= 1.6e-02 nm, Epot= -6.16805e+04 Fmax= 1.35624e+02, atom= 2003\n", - "Step= 701, Dmax= 2.0e-02 nm, Epot= -6.16816e+04 Fmax= 1.93555e+02, atom= 2003\n", - "Step= 702, Dmax= 2.4e-02 nm, Epot= -6.16840e+04 Fmax= 2.05078e+02, atom= 2003\n", - "Step= 704, Dmax= 1.4e-02 nm, Epot= -6.16913e+04 Fmax= 3.17197e+01, atom= 2003\n", - "Step= 705, Dmax= 1.7e-02 nm, Epot= -6.16949e+04 Fmax= 2.39624e+02, atom= 2003\n", - "Step= 706, Dmax= 2.1e-02 nm, Epot= -6.17050e+04 Fmax= 1.16014e+02, atom= 368\n", - "Step= 708, Dmax= 1.2e-02 nm, Epot= -6.17085e+04 Fmax= 9.90791e+01, atom= 368\n", - "Step= 709, Dmax= 1.5e-02 nm, Epot= -6.17102e+04 Fmax= 1.58602e+02, atom= 368\n", - "Step= 710, Dmax= 1.8e-02 nm, Epot= -6.17137e+04 Fmax= 1.48940e+02, atom= 368\n", - "Step= 711, Dmax= 2.1e-02 nm, Epot= -6.17142e+04 Fmax= 2.22296e+02, atom= 368\n", - "Step= 712, Dmax= 2.6e-02 nm, Epot= -6.17176e+04 Fmax= 2.19836e+02, atom= 368\n", - "Step= 714, Dmax= 1.5e-02 nm, Epot= -6.17245e+04 Fmax= 4.82357e+01, atom= 368\n", - "Step= 715, Dmax= 1.8e-02 nm, Epot= -6.17270e+04 Fmax= 2.75294e+02, atom= 368\n", - "Step= 716, Dmax= 2.2e-02 nm, Epot= -6.17349e+04 Fmax= 1.21547e+02, atom= 368\n", - "Step= 718, Dmax= 1.3e-02 nm, Epot= -6.17380e+04 Fmax= 1.10529e+02, atom= 368\n", - "Step= 719, Dmax= 1.6e-02 nm, Epot= -6.17404e+04 Fmax= 1.64026e+02, atom= 368\n", - "Step= 720, Dmax= 1.9e-02 nm, Epot= -6.17433e+04 Fmax= 1.66327e+02, atom= 368\n", - "Step= 721, Dmax= 2.3e-02 nm, Epot= -6.17447e+04 Fmax= 2.30901e+02, atom= 368\n", - "Step= 722, Dmax= 2.7e-02 nm, Epot= -6.17474e+04 Fmax= 2.43478e+02, atom= 368\n", - "Step= 724, Dmax= 1.6e-02 nm, Epot= -6.17534e+04 Fmax= 4.37707e+01, atom= 368\n", - "Step= 725, Dmax= 2.0e-02 nm, Epot= -6.17569e+04 Fmax= 3.06569e+02, atom= 368\n", - "Step= 726, Dmax= 2.4e-02 nm, Epot= -6.17655e+04 Fmax= 1.23357e+02, atom= 368\n", - "Step= 728, Dmax= 1.4e-02 nm, Epot= -6.17685e+04 Fmax= 1.27029e+02, atom= 368\n", - "Step= 729, Dmax= 1.7e-02 nm, Epot= -6.17709e+04 Fmax= 1.66765e+02, atom= 368\n", - "Step= 730, Dmax= 2.0e-02 nm, Epot= -6.17735e+04 Fmax= 1.88374e+02, atom= 368\n", - "Step= 731, Dmax= 2.5e-02 nm, Epot= -6.17750e+04 Fmax= 2.37119e+02, atom= 368\n", - "Step= 732, Dmax= 2.9e-02 nm, Epot= -6.17770e+04 Fmax= 2.72256e+02, atom= 368\n", - "Step= 734, Dmax= 1.8e-02 nm, Epot= -6.17841e+04 Fmax= 3.70225e+01, atom= 369\n", - "Step= 735, Dmax= 2.1e-02 nm, Epot= -6.17883e+04 Fmax= 3.60829e+02, atom= 369\n", - "Step= 736, Dmax= 2.5e-02 nm, Epot= -6.17994e+04 Fmax= 1.03095e+02, atom= 368\n", - "Step= 738, Dmax= 1.5e-02 nm, Epot= -6.18018e+04 Fmax= 1.70097e+02, atom= 368\n", - "Step= 739, Dmax= 1.8e-02 nm, Epot= -6.18051e+04 Fmax= 1.48555e+02, atom= 368\n", - "Step= 740, Dmax= 2.2e-02 nm, Epot= -6.18063e+04 Fmax= 2.35406e+02, atom= 368\n", - "Step= 741, Dmax= 2.6e-02 nm, Epot= -6.18094e+04 Fmax= 2.23330e+02, atom= 368\n", - "Step= 743, Dmax= 1.6e-02 nm, Epot= -6.18151e+04 Fmax= 4.97477e+01, atom= 368\n", - "Step= 744, Dmax= 1.9e-02 nm, Epot= -6.18197e+04 Fmax= 2.62392e+02, atom= 368\n", - "Step= 745, Dmax= 2.3e-02 nm, Epot= -6.18258e+04 Fmax= 1.29486e+02, atom= 368\n", - "Step= 747, Dmax= 1.4e-02 nm, Epot= -6.18288e+04 Fmax= 1.08641e+02, atom= 368\n", - "Step= 748, Dmax= 1.6e-02 nm, Epot= -6.18312e+04 Fmax= 1.74175e+02, atom= 368\n", - "Step= 749, Dmax= 2.0e-02 nm, Epot= -6.18341e+04 Fmax= 1.67198e+02, atom= 368\n", - "Step= 750, Dmax= 2.4e-02 nm, Epot= -6.18353e+04 Fmax= 2.41594e+02, atom= 368\n", - "Step= 751, Dmax= 2.8e-02 nm, Epot= -6.18378e+04 Fmax= 2.49320e+02, atom= 368\n", - "Step= 753, Dmax= 1.7e-02 nm, Epot= -6.18443e+04 Fmax= 4.28431e+01, atom= 368\n", - "Step= 754, Dmax= 2.0e-02 nm, Epot= -6.18492e+04 Fmax= 2.97137e+02, atom= 368\n", - "Step= 755, Dmax= 2.5e-02 nm, Epot= -6.18571e+04 Fmax= 1.26726e+02, atom= 368\n", - "Step= 757, Dmax= 1.5e-02 nm, Epot= -6.18600e+04 Fmax= 1.29646e+02, atom= 368\n", - "Step= 758, Dmax= 1.8e-02 nm, Epot= -6.18621e+04 Fmax= 1.73592e+02, atom= 368\n", - "Step= 759, Dmax= 2.1e-02 nm, Epot= -6.18645e+04 Fmax= 1.92137e+02, atom= 368\n", - "Step= 760, Dmax= 2.5e-02 nm, Epot= -6.18657e+04 Fmax= 2.46347e+02, atom= 368\n", - "Step= 761, Dmax= 3.1e-02 nm, Epot= -6.18670e+04 Fmax= 2.79095e+02, atom= 368\n", - "Step= 763, Dmax= 1.8e-02 nm, Epot= -6.18756e+04 Fmax= 3.45257e+01, atom= 368\n", - "Step= 764, Dmax= 2.2e-02 nm, Epot= -6.18806e+04 Fmax= 3.31107e+02, atom= 368\n", - "Step= 765, Dmax= 2.6e-02 nm, Epot= -6.18916e+04 Fmax= 1.29041e+02, atom= 368\n", - "Step= 767, Dmax= 1.6e-02 nm, Epot= -6.18942e+04 Fmax= 1.48210e+02, atom= 368\n", - "Step= 768, Dmax= 1.9e-02 nm, Epot= -6.18964e+04 Fmax= 1.76917e+02, atom= 368\n", - "Step= 769, Dmax= 2.3e-02 nm, Epot= -6.18979e+04 Fmax= 2.15149e+02, atom= 368\n", - "Step= 770, Dmax= 2.7e-02 nm, Epot= -6.18991e+04 Fmax= 2.55259e+02, atom= 368\n", - "Step= 772, Dmax= 1.6e-02 nm, Epot= -6.19071e+04 Fmax= 2.75736e+01, atom= 368\n", - "Step= 773, Dmax= 2.0e-02 nm, Epot= -6.19079e+04 Fmax= 3.44267e+02, atom= 2750\n", - "Step= 774, Dmax= 2.4e-02 nm, Epot= -6.19247e+04 Fmax= 1.08612e+02, atom= 2750\n", - "Step= 776, Dmax= 1.4e-02 nm, Epot= -6.19271e+04 Fmax= 1.35035e+02, atom= 2750\n", - "Step= 777, Dmax= 1.7e-02 nm, Epot= -6.19289e+04 Fmax= 1.61560e+02, atom= 2750\n", - "Step= 778, Dmax= 2.0e-02 nm, Epot= -6.19307e+04 Fmax= 2.00973e+02, atom= 2750\n", - "Step= 779, Dmax= 2.4e-02 nm, Epot= -6.19318e+04 Fmax= 2.24575e+02, atom= 2750\n", - "Step= 781, Dmax= 1.5e-02 nm, Epot= -6.19398e+04 Fmax= 1.91633e+01, atom= 1037\n", - "Step= 782, Dmax= 1.8e-02 nm, Epot= -6.19463e+04 Fmax= 2.75170e+02, atom= 1037\n", - "Step= 783, Dmax= 2.1e-02 nm, Epot= -6.19616e+04 Fmax= 1.25706e+02, atom= 2750\n", - "Step= 785, Dmax= 1.3e-02 nm, Epot= -6.19646e+04 Fmax= 9.91287e+01, atom= 2750\n", - "Step= 786, Dmax= 1.5e-02 nm, Epot= -6.19660e+04 Fmax= 1.77579e+02, atom= 2750\n", - "Step= 787, Dmax= 1.8e-02 nm, Epot= -6.19693e+04 Fmax= 1.46723e+02, atom= 2750\n", - "Step= 789, Dmax= 1.1e-02 nm, Epot= -6.19733e+04 Fmax= 3.79304e+01, atom= 2750\n", - "Step= 790, Dmax= 1.3e-02 nm, Epot= -6.19767e+04 Fmax= 1.93656e+02, atom= 2750\n", - "Step= 791, Dmax= 1.6e-02 nm, Epot= -6.19827e+04 Fmax= 8.18299e+01, atom= 2750\n", - "Step= 793, Dmax= 9.5e-03 nm, Epot= -6.19852e+04 Fmax= 8.65966e+01, atom= 2750\n", - "Step= 794, Dmax= 1.1e-02 nm, Epot= -6.19878e+04 Fmax= 1.16394e+02, atom= 2750\n", - "Step= 795, Dmax= 1.4e-02 nm, Epot= -6.19901e+04 Fmax= 1.24825e+02, atom= 2750\n", - "Step= 796, Dmax= 1.6e-02 nm, Epot= -6.19921e+04 Fmax= 1.68551e+02, atom= 2750\n", - "Step= 797, Dmax= 2.0e-02 nm, Epot= -6.19942e+04 Fmax= 1.76615e+02, atom= 2750\n", - "Step= 798, Dmax= 2.4e-02 nm, Epot= -6.19950e+04 Fmax= 2.48557e+02, atom= 2750\n", - "Step= 799, Dmax= 2.8e-02 nm, Epot= -6.19967e+04 Fmax= 2.45580e+02, atom= 2750\n", - "Step= 801, Dmax= 1.7e-02 nm, Epot= -6.20046e+04 Fmax= 3.22618e+01, atom= 2750\n", - "Step= 803, Dmax= 1.0e-02 nm, Epot= -6.20090e+04 Fmax= 1.51622e+02, atom= 2750\n", - "Step= 804, Dmax= 1.2e-02 nm, Epot= -6.20134e+04 Fmax= 6.78330e+01, atom= 2750\n", - "Step= 805, Dmax= 1.5e-02 nm, Epot= -6.20151e+04 Fmax= 1.80441e+02, atom= 2750\n", - "Step= 806, Dmax= 1.8e-02 nm, Epot= -6.20194e+04 Fmax= 1.23844e+02, atom= 2750\n", - "Step= 808, Dmax= 1.1e-02 nm, Epot= -6.20226e+04 Fmax= 6.75862e+01, atom= 2750\n", - "Step= 809, Dmax= 1.3e-02 nm, Epot= -6.20249e+04 Fmax= 1.62270e+02, atom= 2750\n", - "Step= 810, Dmax= 1.5e-02 nm, Epot= -6.20282e+04 Fmax= 1.10923e+02, atom= 2750\n", - "Step= 811, Dmax= 1.8e-02 nm, Epot= -6.20290e+04 Fmax= 2.22463e+02, atom= 2750\n", - "Step= 812, Dmax= 2.2e-02 nm, Epot= -6.20326e+04 Fmax= 1.67805e+02, atom= 2750\n", - "Step= 814, Dmax= 1.3e-02 nm, Epot= -6.20368e+04 Fmax= 5.20848e+01, atom= 2750\n", - "Step= 815, Dmax= 1.6e-02 nm, Epot= -6.20387e+04 Fmax= 2.22083e+02, atom= 2750\n", - "Step= 816, Dmax= 1.9e-02 nm, Epot= -6.20448e+04 Fmax= 1.07316e+02, atom= 2750\n", - "Step= 818, Dmax= 1.1e-02 nm, Epot= -6.20474e+04 Fmax= 9.50686e+01, atom= 2750\n", - "Step= 819, Dmax= 1.4e-02 nm, Epot= -6.20496e+04 Fmax= 1.49584e+02, atom= 2750\n", - "Step= 820, Dmax= 1.6e-02 nm, Epot= -6.20522e+04 Fmax= 1.39899e+02, atom= 2750\n", - "Step= 821, Dmax= 2.0e-02 nm, Epot= -6.20535e+04 Fmax= 2.13977e+02, atom= 2750\n", - "Step= 822, Dmax= 2.4e-02 nm, Epot= -6.20560e+04 Fmax= 2.00165e+02, atom= 2750\n", - "Step= 824, Dmax= 1.4e-02 nm, Epot= -6.20613e+04 Fmax= 3.38868e+01, atom= 2750\n", - "Step= 825, Dmax= 1.7e-02 nm, Epot= -6.20648e+04 Fmax= 2.65216e+02, atom= 2750\n", - "Step= 826, Dmax= 2.0e-02 nm, Epot= -6.20738e+04 Fmax= 9.39634e+01, atom= 2750\n", - "Step= 828, Dmax= 1.2e-02 nm, Epot= -6.20762e+04 Fmax= 1.19392e+02, atom= 2750\n", - "Step= 829, Dmax= 1.5e-02 nm, Epot= -6.20786e+04 Fmax= 1.40910e+02, atom= 2750\n", - "Step= 830, Dmax= 1.8e-02 nm, Epot= -6.20805e+04 Fmax= 1.67102e+02, atom= 2750\n", - "Step= 831, Dmax= 2.1e-02 nm, Epot= -6.20824e+04 Fmax= 2.10474e+02, atom= 2750\n", - "Step= 832, Dmax= 2.5e-02 nm, Epot= -6.20837e+04 Fmax= 2.30599e+02, atom= 2750\n", - "Step= 833, Dmax= 3.0e-02 nm, Epot= -6.20837e+04 Fmax= 3.17050e+02, atom= 2750\n", - "Step= 834, Dmax= 3.6e-02 nm, Epot= -6.20844e+04 Fmax= 3.14592e+02, atom= 2750\n", - "Step= 836, Dmax= 2.2e-02 nm, Epot= -6.20957e+04 Fmax= 4.04836e+01, atom= 1037\n", - "Step= 838, Dmax= 1.3e-02 nm, Epot= -6.20990e+04 Fmax= 1.77233e+02, atom= 2750\n", - "Step= 839, Dmax= 1.6e-02 nm, Epot= -6.21040e+04 Fmax= 1.12088e+02, atom= 2750\n", - "Step= 840, Dmax= 1.9e-02 nm, Epot= -6.21041e+04 Fmax= 2.09887e+02, atom= 2750\n", - "Step= 841, Dmax= 2.3e-02 nm, Epot= -6.21080e+04 Fmax= 1.85533e+02, atom= 2750\n", - "Step= 843, Dmax= 1.4e-02 nm, Epot= -6.21124e+04 Fmax= 6.45958e+01, atom= 2750\n", - "Step= 844, Dmax= 1.6e-02 nm, Epot= -6.21141e+04 Fmax= 2.37687e+02, atom= 2750\n", - "Step= 845, Dmax= 2.0e-02 nm, Epot= -6.21189e+04 Fmax= 1.20446e+02, atom= 2750\n", - "Step= 847, Dmax= 1.2e-02 nm, Epot= -6.21217e+04 Fmax= 7.95349e+01, atom= 2750\n", - "Step= 848, Dmax= 1.4e-02 nm, Epot= -6.21236e+04 Fmax= 1.65943e+02, atom= 2750\n", - "Step= 849, Dmax= 1.7e-02 nm, Epot= -6.21269e+04 Fmax= 1.29655e+02, atom= 2750\n", - "Step= 850, Dmax= 2.0e-02 nm, Epot= -6.21272e+04 Fmax= 2.19874e+02, atom= 2750\n", - "Step= 851, Dmax= 2.4e-02 nm, Epot= -6.21305e+04 Fmax= 2.08640e+02, atom= 2750\n", - "Step= 853, Dmax= 1.5e-02 nm, Epot= -6.21354e+04 Fmax= 6.09002e+01, atom= 2750\n", - "Step= 854, Dmax= 1.8e-02 nm, Epot= -6.21369e+04 Fmax= 2.68250e+02, atom= 2750\n", - "Step= 855, Dmax= 2.1e-02 nm, Epot= -6.21425e+04 Fmax= 1.20175e+02, atom= 2750\n", - "Step= 857, Dmax= 1.3e-02 nm, Epot= -6.21452e+04 Fmax= 9.50631e+01, atom= 2750\n", - "Step= 858, Dmax= 1.5e-02 nm, Epot= -6.21470e+04 Fmax= 1.68258e+02, atom= 2750\n", - "Step= 859, Dmax= 1.8e-02 nm, Epot= -6.21500e+04 Fmax= 1.50537e+02, atom= 2750\n", - "Step= 860, Dmax= 2.2e-02 nm, Epot= -6.21502e+04 Fmax= 2.25493e+02, atom= 2750\n", - "Step= 861, Dmax= 2.6e-02 nm, Epot= -6.21529e+04 Fmax= 2.37605e+02, atom= 2750\n", - "Step= 863, Dmax= 1.6e-02 nm, Epot= -6.21587e+04 Fmax= 5.47983e+01, atom= 2750\n", - "Step= 864, Dmax= 1.9e-02 nm, Epot= -6.21603e+04 Fmax= 3.04818e+02, atom= 2750\n", - "Step= 865, Dmax= 2.3e-02 nm, Epot= -6.21669e+04 Fmax= 1.19078e+02, atom= 2750\n", - "Step= 867, Dmax= 1.4e-02 nm, Epot= -6.21695e+04 Fmax= 1.12533e+02, atom= 2750\n", - "Step= 868, Dmax= 1.6e-02 nm, Epot= -6.21711e+04 Fmax= 1.70236e+02, atom= 2750\n", - "Step= 869, Dmax= 2.0e-02 nm, Epot= -6.21737e+04 Fmax= 1.73636e+02, atom= 2750\n", - "Step= 870, Dmax= 2.3e-02 nm, Epot= -6.21739e+04 Fmax= 2.31386e+02, atom= 2750\n", - "Step= 871, Dmax= 2.8e-02 nm, Epot= -6.21758e+04 Fmax= 2.68993e+02, atom= 2750\n", - "Step= 873, Dmax= 1.7e-02 nm, Epot= -6.21826e+04 Fmax= 4.84076e+01, atom= 2750\n", - "Step= 874, Dmax= 2.0e-02 nm, Epot= -6.21844e+04 Fmax= 3.47355e+02, atom= 2750\n", - "Step= 875, Dmax= 2.4e-02 nm, Epot= -6.21921e+04 Fmax= 1.17833e+02, atom= 2750\n", - "Step= 877, Dmax= 1.5e-02 nm, Epot= -6.21944e+04 Fmax= 1.31259e+02, atom= 2750\n", - "Step= 878, Dmax= 1.8e-02 nm, Epot= -6.21958e+04 Fmax= 1.72611e+02, atom= 2750\n", - "Step= 879, Dmax= 2.1e-02 nm, Epot= -6.21978e+04 Fmax= 1.98336e+02, atom= 2750\n", - "Step= 880, Dmax= 2.5e-02 nm, Epot= -6.21983e+04 Fmax= 2.37885e+02, atom= 2750\n", - "Step= 881, Dmax= 3.0e-02 nm, Epot= -6.21991e+04 Fmax= 3.02513e+02, atom= 2750\n", - "Step= 883, Dmax= 1.8e-02 nm, Epot= -6.22073e+04 Fmax= 4.21541e+01, atom= 2750\n", - "Step= 884, Dmax= 2.2e-02 nm, Epot= -6.22094e+04 Fmax= 3.98904e+02, atom= 2750\n", - "Step= 885, Dmax= 2.6e-02 nm, Epot= -6.22184e+04 Fmax= 1.17094e+02, atom= 2750\n", - "Step= 887, Dmax= 1.6e-02 nm, Epot= -6.22204e+04 Fmax= 1.50826e+02, atom= 2750\n", - "Step= 888, Dmax= 1.9e-02 nm, Epot= -6.22220e+04 Fmax= 1.75637e+02, atom= 2750\n", - "Step= 889, Dmax= 2.3e-02 nm, Epot= -6.22234e+04 Fmax= 2.24598e+02, atom= 2750\n", - "Step= 890, Dmax= 2.7e-02 nm, Epot= -6.22242e+04 Fmax= 2.45050e+02, atom= 2750\n", - "Step= 892, Dmax= 1.6e-02 nm, Epot= -6.22309e+04 Fmax= 2.27688e+01, atom= 1037\n", - "Step= 893, Dmax= 2.0e-02 nm, Epot= -6.22355e+04 Fmax= 3.11486e+02, atom= 2750\n", - "Step= 894, Dmax= 2.3e-02 nm, Epot= -6.22485e+04 Fmax= 1.37326e+02, atom= 2750\n", - "Step= 896, Dmax= 1.4e-02 nm, Epot= -6.22508e+04 Fmax= 1.12125e+02, atom= 2750\n", - "Step= 897, Dmax= 1.7e-02 nm, Epot= -6.22521e+04 Fmax= 1.91929e+02, atom= 2750\n", - "Step= 898, Dmax= 2.0e-02 nm, Epot= -6.22546e+04 Fmax= 1.66074e+02, atom= 2750\n", - "Step= 900, Dmax= 1.2e-02 nm, Epot= -6.22583e+04 Fmax= 3.72284e+01, atom= 2750\n", - "Step= 901, Dmax= 1.5e-02 nm, Epot= -6.22612e+04 Fmax= 2.21501e+02, atom= 2750\n", - "Step= 902, Dmax= 1.7e-02 nm, Epot= -6.22671e+04 Fmax= 8.47179e+01, atom= 2750\n", - "Step= 904, Dmax= 1.0e-02 nm, Epot= -6.22694e+04 Fmax= 1.01163e+02, atom= 2750\n", - "Step= 905, Dmax= 1.3e-02 nm, Epot= -6.22715e+04 Fmax= 1.22760e+02, atom= 2750\n", - "Step= 906, Dmax= 1.5e-02 nm, Epot= -6.22732e+04 Fmax= 1.43909e+02, atom= 2750\n", - "Step= 907, Dmax= 1.8e-02 nm, Epot= -6.22749e+04 Fmax= 1.80170e+02, atom= 2750\n", - "Step= 908, Dmax= 2.2e-02 nm, Epot= -6.22762e+04 Fmax= 2.01256e+02, atom= 2750\n", - "Step= 909, Dmax= 2.6e-02 nm, Epot= -6.22768e+04 Fmax= 2.68729e+02, atom= 2750\n", - "Step= 910, Dmax= 3.1e-02 nm, Epot= -6.22773e+04 Fmax= 2.77247e+02, atom= 2750\n", - "Step= 912, Dmax= 1.9e-02 nm, Epot= -6.22860e+04 Fmax= 3.04031e+01, atom= 1037\n", - "Step= 914, Dmax= 1.1e-02 nm, Epot= -6.22899e+04 Fmax= 1.66516e+02, atom= 2750\n", - "Step= 915, Dmax= 1.4e-02 nm, Epot= -6.22944e+04 Fmax= 8.28680e+01, atom= 2750\n", - "Step= 916, Dmax= 1.6e-02 nm, Epot= -6.22951e+04 Fmax= 1.92190e+02, atom= 2750\n", - "Step= 917, Dmax= 1.9e-02 nm, Epot= -6.22987e+04 Fmax= 1.44973e+02, atom= 2750\n", - "Step= 919, Dmax= 1.2e-02 nm, Epot= -6.23019e+04 Fmax= 6.82966e+01, atom= 2750\n", - "Step= 920, Dmax= 1.4e-02 nm, Epot= -6.23035e+04 Fmax= 1.87706e+02, atom= 2750\n", - "Step= 921, Dmax= 1.7e-02 nm, Epot= -6.23068e+04 Fmax= 1.17433e+02, atom= 2750\n", - "Step= 923, Dmax= 1.0e-02 nm, Epot= -6.23094e+04 Fmax= 5.49337e+01, atom= 2750\n", - "Step= 924, Dmax= 1.2e-02 nm, Epot= -6.23116e+04 Fmax= 1.58267e+02, atom= 2750\n", - "Step= 925, Dmax= 1.5e-02 nm, Epot= -6.23149e+04 Fmax= 9.58326e+01, atom= 2750\n", - "Step= 926, Dmax= 1.7e-02 nm, Epot= -6.23151e+04 Fmax= 2.06015e+02, atom= 2750\n", - "Step= 927, Dmax= 2.1e-02 nm, Epot= -6.23189e+04 Fmax= 1.60837e+02, atom= 2750\n", - "Step= 929, Dmax= 1.3e-02 nm, Epot= -6.23223e+04 Fmax= 6.87621e+01, atom= 2750\n", - "Step= 930, Dmax= 1.5e-02 nm, Epot= -6.23235e+04 Fmax= 2.08350e+02, atom= 2750\n", - "Step= 931, Dmax= 1.8e-02 nm, Epot= -6.23272e+04 Fmax= 1.20806e+02, atom= 2750\n", - "Step= 933, Dmax= 1.1e-02 nm, Epot= -6.23299e+04 Fmax= 6.43351e+01, atom= 2750\n", - "Step= 934, Dmax= 1.3e-02 nm, Epot= -6.23316e+04 Fmax= 1.64205e+02, atom= 2750\n", - "Step= 935, Dmax= 1.6e-02 nm, Epot= -6.23349e+04 Fmax= 1.09254e+02, atom= 2750\n", - "Step= 937, Dmax= 9.4e-03 nm, Epot= -6.23373e+04 Fmax= 6.08007e+01, atom= 2750\n", - "Step= 938, Dmax= 1.1e-02 nm, Epot= -6.23395e+04 Fmax= 1.41628e+02, atom= 2750\n", - "Step= 939, Dmax= 1.4e-02 nm, Epot= -6.23421e+04 Fmax= 1.01490e+02, atom= 2750\n", - "Step= 940, Dmax= 1.6e-02 nm, Epot= -6.23430e+04 Fmax= 1.92695e+02, atom= 2750\n", - "Step= 941, Dmax= 1.9e-02 nm, Epot= -6.23457e+04 Fmax= 1.54793e+02, atom= 2750\n", - "Step= 943, Dmax= 1.2e-02 nm, Epot= -6.23491e+04 Fmax= 4.20879e+01, atom= 2750\n", - "Step= 944, Dmax= 1.4e-02 nm, Epot= -6.23513e+04 Fmax= 2.05820e+02, atom= 2750\n", - "Step= 945, Dmax= 1.7e-02 nm, Epot= -6.23565e+04 Fmax= 8.83032e+01, atom= 2750\n", - "Step= 947, Dmax= 1.0e-02 nm, Epot= -6.23586e+04 Fmax= 9.22018e+01, atom= 2750\n", - "Step= 948, Dmax= 1.2e-02 nm, Epot= -6.23605e+04 Fmax= 1.23843e+02, atom= 2750\n", - "Step= 949, Dmax= 1.5e-02 nm, Epot= -6.23624e+04 Fmax= 1.34223e+02, atom= 2750\n", - "Step= 950, Dmax= 1.7e-02 nm, Epot= -6.23638e+04 Fmax= 1.78374e+02, atom= 2750\n", - "Step= 951, Dmax= 2.1e-02 nm, Epot= -6.23652e+04 Fmax= 1.90476e+02, atom= 2750\n", - "Step= 952, Dmax= 2.5e-02 nm, Epot= -6.23655e+04 Fmax= 2.62860e+02, atom= 2750\n", - "Step= 953, Dmax= 3.0e-02 nm, Epot= -6.23664e+04 Fmax= 2.64834e+02, atom= 2750\n", - "Step= 955, Dmax= 1.8e-02 nm, Epot= -6.23743e+04 Fmax= 3.04993e+01, atom= 2750\n", - "Step= 957, Dmax= 1.1e-02 nm, Epot= -6.23775e+04 Fmax= 1.70863e+02, atom= 2750\n", - "Step= 958, Dmax= 1.3e-02 nm, Epot= -6.23821e+04 Fmax= 6.69715e+01, atom= 2750\n", - "Step= 959, Dmax= 1.6e-02 nm, Epot= -6.23830e+04 Fmax= 1.95303e+02, atom= 2750\n", - "Step= 960, Dmax= 1.9e-02 nm, Epot= -6.23869e+04 Fmax= 1.25988e+02, atom= 2750\n", - "Step= 962, Dmax= 1.1e-02 nm, Epot= -6.23895e+04 Fmax= 7.82270e+01, atom= 2750\n", - "Step= 963, Dmax= 1.3e-02 nm, Epot= -6.23909e+04 Fmax= 1.66084e+02, atom= 2750\n", - "Step= 964, Dmax= 1.6e-02 nm, Epot= -6.23936e+04 Fmax= 1.25696e+02, atom= 2750\n", - "Step= 965, Dmax= 1.9e-02 nm, Epot= -6.23936e+04 Fmax= 2.28743e+02, atom= 2750\n", - "Step= 966, Dmax= 2.3e-02 nm, Epot= -6.23963e+04 Fmax= 1.87346e+02, atom= 2750\n", - "Step= 968, Dmax= 1.4e-02 nm, Epot= -6.24007e+04 Fmax= 4.61115e+01, atom= 2750\n", - "Step= 970, Dmax= 8.4e-03 nm, Epot= -6.24030e+04 Fmax= 1.06144e+02, atom= 2750\n", - "Step= 971, Dmax= 1.0e-02 nm, Epot= -6.24054e+04 Fmax= 7.16916e+01, atom= 2750\n", - "Step= 972, Dmax= 1.2e-02 nm, Epot= -6.24069e+04 Fmax= 1.41454e+02, atom= 2750\n", - "Step= 973, Dmax= 1.5e-02 nm, Epot= -6.24095e+04 Fmax= 1.13761e+02, atom= 2750\n", - "Step= 974, Dmax= 1.7e-02 nm, Epot= -6.24098e+04 Fmax= 1.90679e+02, atom= 2750\n", - "Step= 975, Dmax= 2.1e-02 nm, Epot= -6.24125e+04 Fmax= 1.79039e+02, atom= 2750\n", - "Step= 977, Dmax= 1.3e-02 nm, Epot= -6.24163e+04 Fmax= 5.29980e+01, atom= 2750\n", - "Step= 978, Dmax= 1.5e-02 nm, Epot= -6.24178e+04 Fmax= 2.26140e+02, atom= 2750\n", - "Step= 979, Dmax= 1.8e-02 nm, Epot= -6.24220e+04 Fmax= 1.06989e+02, atom= 2750\n", - "Step= 981, Dmax= 1.1e-02 nm, Epot= -6.24242e+04 Fmax= 7.87776e+01, atom= 2750\n", - "Step= 982, Dmax= 1.3e-02 nm, Epot= -6.24255e+04 Fmax= 1.49557e+02, atom= 2750\n", - "Step= 983, Dmax= 1.6e-02 nm, Epot= -6.24281e+04 Fmax= 1.24449e+02, atom= 2750\n", - "Step= 984, Dmax= 1.9e-02 nm, Epot= -6.24282e+04 Fmax= 2.01481e+02, atom= 2750\n", - "Step= 985, Dmax= 2.2e-02 nm, Epot= -6.24308e+04 Fmax= 1.95733e+02, atom= 2750\n", - "Step= 987, Dmax= 1.3e-02 nm, Epot= -6.24351e+04 Fmax= 5.41248e+01, atom= 2750\n", - "Step= 988, Dmax= 1.6e-02 nm, Epot= -6.24361e+04 Fmax= 2.48590e+02, atom= 2750\n", - "Step= 989, Dmax= 1.9e-02 nm, Epot= -6.24409e+04 Fmax= 1.11541e+02, atom= 2750\n", - "Step= 991, Dmax= 1.2e-02 nm, Epot= -6.24432e+04 Fmax= 8.77878e+01, atom= 2750\n", - "Step= 992, Dmax= 1.4e-02 nm, Epot= -6.24444e+04 Fmax= 1.57307e+02, atom= 2750\n", - "Step= 993, Dmax= 1.7e-02 nm, Epot= -6.24469e+04 Fmax= 1.37498e+02, atom= 2750\n", - "Step= 995, Dmax= 1.0e-02 nm, Epot= -6.24497e+04 Fmax= 4.70264e+01, atom= 2750\n", - "Step= 996, Dmax= 1.2e-02 nm, Epot= -6.24521e+04 Fmax= 1.72199e+02, atom= 2750\n", - "Step= 997, Dmax= 1.4e-02 nm, Epot= -6.24552e+04 Fmax= 9.22409e+01, atom= 2750\n", - "Step= 998, Dmax= 1.7e-02 nm, Epot= -6.24554e+04 Fmax= 2.27634e+02, atom= 2750\n", - "Step= 999, Dmax= 2.1e-02 nm, Epot= -6.24590e+04 Fmax= 1.49093e+02, atom= 2750\n", - "Step= 1000, Dmax= 2.5e-02 nm, Epot= -6.24568e+04 Fmax= 3.15809e+02, atom= 2750\n", - "Energy minimization reached the maximum number of steps before the forces\n", - "reached the requested precision Fmax < 10.\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", - "writing lowest energy coordinates.\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg\n", "\n", - "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", - "Potential Energy = -6.2459031e+04\n", - "Maximum force = 1.4909303e+02 on atom 2750\n", - "Norm of force = 4.0432186e+00\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"The aim of science is not to open the door to infinite wisdom, but to set a limit to infinite error.\" (Bertolt Brecht, Life of Galileo)\n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", "\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 'include'])\n", - "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp']\n", - "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top'}\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top'}\n", - " warnings.warn(wmsg, category=UsageWarning)\n", - " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg\n", "\n", - "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"If we knew what it was we were doing, it would not be called research, would it?\" (Albert Einstein)\n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", "\n", - "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", - "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", - "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] All files set up for a run time of 1000 ps (dt=0.01, nsteps=100000)\n" + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 30 time 120.000 " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -554193827\n", - "\n", - "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", - "Excluding 1 bonded neighbours molecule type 'BENZ'\n", - "\n", - "Excluding 1 bonded neighbours molecule type 'OCO'\n", "\n", - "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.125 nm, buffer size 0.025 nm\n", "\n", - "Set rlist, assuming 4x4 atom pair-list, to 1.100 nm, buffer size 0.000 nm\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg\n", "\n", - "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 3 Mb of data\n" + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg\n" ] }, - { - "data": { - "text/plain": [ - "{'struct': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.gro',\n", - " 'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top',\n", - " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx',\n", - " 'qscript': ['./local.sh'],\n", - " 'mainselection': None,\n", - " 'deffnm': 'md',\n", - " 'includes': ['/home/awsm/MDPOW/mdpow/top',\n", - " '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top']}" - ] - }, - "execution_count": 16, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "from mdpow.equil import OctanolSimulation\n", - "\n", - "oct_sim = OctanolSimulation(\n", - " molecule=\"BENZ\",\n", - " ff_class=MARTINI,\n", - " mdp={\n", - " \"energy_minimize\": str(EM_FILE.absolute()),\n", - " \"MD_relaxed\": str(EQ_FILE.absolute()),\n", - " \"MD_NPT\": str(EQ_FILE.absolute()),\n", - " \"MD_restrained\": str(RUN_FILE.absolute()),\n", - " },\n", - " distance=4.0,\n", - ")\n", - "oct_sim.topology(str(BENZENE_ITP))\n", - "oct_sim.solvate(struct=MARTINI_BENZENE, maxwarn=1)\n", - "oct_sim.energy_minimize(maxwarn=1)\n", - "oct_sim.MD_relaxed(runtime=1e3, dt=0.01)" - ] - }, - { - "cell_type": "code", - "execution_count": 17, - "metadata": {}, - "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 10 to 50, rlist from 1.1 to 1.233\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the GPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "100000 steps, 1000.0 ps.\n", + "mdpow.fep : INFO Analysis stride is 1.\n", + "mdpow.fep : INFO Analysis starts from frame 0.\n", + "mdpow.fep : INFO Analysis stops at frame None.\n", + "mdpow.fep : INFO Analyzing stored data.\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/pymbar/other_estimators.py:510: RuntimeWarning: invalid value encountered in sqrt\n", + " dDeltaF = np.sqrt(variance)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "\n", - "Step 0 Warning: pressure scaling more than 1%, mu: 0.971025 0.971025 0.971025\n", - "step 0\n", - "Step 50 Warning: pressure scaling more than 1%, mu: 1.01107 1.01107 1.01107\n", - "step 99900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 100000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 297.037 74.259 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 1163.502 0.021\n", "\n", - "GROMACS reminds you: \"There's so many shades of black\" (The Raconteurs)\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + "\n", + "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO DeltaG0 = -(DeltaG_coul + DeltaG_vdw)\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (coulomb) -1.10771e-15 (nan) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (vdw) -6.88405 (0.28) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (Gibbs) 6.88405 (nan) kJ/mol\n" ] }, { "data": { "text/plain": [ - "0" + "6.88405 (nan)" ] }, - "execution_count": 17, + "execution_count": 18, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "r = gromacs.run.MDrunner(\n", - " dirname=oct_sim.dirs[\"MD_relaxed\"],\n", - " deffnm=\"md\",\n", - " c=\"md.pdb\",\n", - " cpi=True,\n", - " v=True,\n", - ")\n", - "r.run() # runs mdrun in the python shell" + "gwat.convert_edr()\n", + "gwat.analyze_alchemlyb()" ] }, { "cell_type": "code", - "execution_count": 18, + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import seaborn as sb\n", + "\n", + "def plot_results(gsolv: mdpow.fep.Gsolv):\n", + " \"\"\"Plot the results of thermodynamic integration.\"\"\"\n", + " fep_dfs: dict[str, pd.DataFrame] = {component: tuple_[1] for component, tuple_ in gsolv.results.xvg.items()}\n", + " \n", + " # Each df has one column for each lambda value\n", + " # We want several rows for each lambda value\n", + " formatted_data = {\"Component\": [], \"Lambda\": [], \"dvdl\": []}\n", + " for component, df in fep_dfs.items():\n", + " for lambda_ in df.columns:\n", + " entries = df.loc[:, lambda_].values\n", + " n_entries = len(entries)\n", + "\n", + " formatted_data[\"Component\"] += [component] * n_entries\n", + " formatted_data[\"Lambda\"] += [lambda_] * n_entries\n", + " formatted_data[\"dvdl\"].extend(entries)\n", + " \n", + " plot_df = pd.DataFrame(formatted_data)\n", + " return sb.catplot(data=plot_df, x=\"Lambda\", y=\"dvdl\", errorbar=\"se\", col=\"Component\")\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "plot_results(gwat)" + ] + }, + { + "cell_type": "code", + "execution_count": 19, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "mdpow.equil : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.gro').\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 't', 'include'])\n", - "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 't']\n", - "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt'}\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt'}\n", - " warnings.warn(wmsg, category=UsageWarning)\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top' (newly created)...\n", + "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top] Created topology 'system.top' that includes 'martini_v3.0.0_small_molecules_v1.itp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation] Solvating with water '/home/awsm/MDPOW/doc/examples/martini/octanol.gro'...\n", + " :-) GROMACS - gmx editconf, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 4.0\n", + "\n", + "\n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "\n", + " :-) GROMACS - gmx solvate, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx solvate -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -cp boxed.gro -cs /home/awsm/MDPOW/doc/examples/martini/octanol.gro -o solvated.gro\n", + "\n", + "Reading solute configuration\n", + "Reading solvent configuration\n", + "\n", + "Initialising inter-atomic distances...\n", + "Generating solvent configuration\n", + "Will generate new solvent configuration of 2x2x2 boxes\n", + "Solvent box contains 5943 atoms in 1981 residues\n", + "Removed 828 solvent atoms due to solvent-solvent overlap\n", + "Removed 3 solvent atoms due to solute-solvent overlap\n", + "Sorting configuration\n", + "Found 1 molecule type:\n", + " OCO ( 3 atoms): 1704 residues\n", + "Generated solvent containing 5112 atoms in 1704 residues\n", + "Writing generated configuration to solvated.gro\n", + "\n", + "Output configuration contains 5115 atoms in 1705 residues\n", + "Volume : 399.981 (nm^3)\n", + "Density : 389.199 (g/l)\n", + "Number of solvent molecules: 1704 \n", + "\n", + "Processing topology\n", + "\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/#system.top.1#\n", + "\n", + "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "\n", + "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/octanol.gro\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Note that major changes are planned in future for editconf, to improve usability and utility.\n", + "Read 3 atoms\n", + "Volume: 4050 nm^3, corresponds to roughly 1822500 electrons\n", + "No velocities found\n", + " system size : 0.210 0.160 0.248 (nm)\n", + " diameter : 0.270 (nm)\n", + " center : 2.987 0.606 2.315 (nm)\n", + " box vectors : 15.000 15.000 18.000 (nm)\n", + " box angles : 90.00 90.00 90.00 (degrees)\n", + " box volume :4050.00 (nm^3)\n", + " shift : 3.216 5.597 0.609 (nm)\n", + "new center : 6.203 6.203 2.924 (nm)\n", + "new box vectors : 8.270 8.270 8.270 (nm)\n", + "new box angles : 60.00 60.00 90.00 (degrees)\n", + "new box volume : 399.98 (nm^3)\n", + "\n", + "WARNING: Masses and atomic (Van der Waals) radii will be guessed\n", + " based on residue and atom names, since they could not be\n", + " definitively assigned from the information in your input\n", + " files. These guessed numbers might deviate from the mass\n", + " and radius of the atom type. Please check the output\n", + " files if necessary. Note, that this functionality may\n", + " be removed in a future GROMACS version. Please, consider\n", + " using another file format for your input.\n", + "\n", + "NOTE: From version 5.0 gmx solvate uses the Van der Waals radii\n", + "from the source below. This means the results may be different\n", + "compared to previous GROMACS versions.\n", + "\n", + "++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n", + "A. Bondi\n", + "van der Waals Volumes and Radii\n", + "J. Phys. Chem. 68 (1964) pp. 441-451\n", + "-------- -------- --- Thank You --- -------- --------\n", + "\n", + "Adding line for 1704 solvent molecules with resname (OCO) to topology file (/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top)\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.cbook: INFO system total charge qtot = 0\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation] After solvation: total charge qtot = 0 = 0\n", + "gromacs.cbook: INFO system total charge qtot = 0\n", + "gromacs.setup: INFO Building the main index file 'main.ndx'...\n", + " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx make_ndx -f ionized.tpr -o main.ndx\n", + "\n", + "\n", + "Reading structure file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "\n", + "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "\n", + " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx make_ndx -f ionized.tpr -n main.ndx -o main.ndx\n", + "\n", + "\n", + "Reading structure file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.1#\n", + "\n", + "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "\n", + " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation\n", + "Command line:\n", + " gmx trjconv -ur compact -center -boxcenter tric -pbc mol -f ionized.gro -s ionized.tpr -o compact.pdb -n main.ndx\n", + "\n", + "Will write pdb: Protein data bank file\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", + "Group 0 ( System) has 5115 elements\n", + "Group 1 ( Other) has 5115 elements\n", + "Group 2 ( BENZ) has 3 elements\n", + "Group 3 ( OCO) has 5112 elements\n", + "Group 4 ( __main__) has 3 elements\n", + "Group 5 (__environment__) has 5112 elements\n", + "Select a group: Group 0 ( System) has 5115 elements\n", + "Group 1 ( Other) has 5115 elements\n", + "Group 2 ( BENZ) has 3 elements\n", + "Group 3 ( OCO) has 5112 elements\n", + "Group 4 ( __main__) has 3 elements\n", + "Group 5 (__environment__) has 5112 elements\n", + "Select a group: Reading frames from gro file 'This is an auto generated system', 5115 atoms.\n", + "Reading frame 0 time 0.000 \n", + "Precision of ionized.gro is 0.001 (nm)\n", + "Last frame 0 time 0.000 \n", + " -> frame 0 time 0.000 \n", + "Last written: frame 0 time 0.000\n", + "\n", + "\n", + "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -f /tmp/tmp2_aikyq2.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -nov\n", + "\n", + "\n", + "NOTE 1 [file /tmp/tmp2_aikyq2.mdp]:\n", + " For a correct single-point energy evaluation with nsteps = 0, use\n", + " continuation = yes to avoid constraining the input coordinates.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Note that major changes are planned in future for trjconv, to improve usability and utility.\n", + "Select group for centering\n", + "Selected 4: '__main__'\n", + "Select group for output\n", + "Selected 0: 'System'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "NOTE 2 [file system.top, line 28]:\n", + " For energy conservation with LINCS, lincs_iter should be 2 or larger.\n", + "\n", + "\n", + "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", + "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "\n", + "NOTE 3 [file /tmp/tmp2_aikyq2.mdp]:\n", + " NVE simulation with an initial temperature of zero: will use a Verlet\n", + " buffer of 10%. Check your energy drift!\n", + "\n", + "\n", + "There were 3 NOTEs\n", + "\n", + "GROMACS reminds you: \"You should call it 'entropy'. No one knows what entropy really is, so in a debate you will always have the advantage.\" (John von Neumann to Claude Shannon, on why he should borrow the term for information theory)\n", + "\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top', mdp='em.mdp' ...\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'em.mdp': ['maxwarn', 'pp']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'maxwarn': 1, 'pp': 'processed.top'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'maxwarn': 1, 'pp': 'processed.top'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em\n", + "Command line:\n", + " gmx grompp -f em.mdp -o em.tpr -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -r /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -maxwarn 1 -pp processed.top\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1669599249\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "Analysing residue names:\n", + "There are: 1705 Other residues\n", + "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", + "\n", + "This run will generate roughly 0 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", + "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", + "\n", + "GROMACS reminds you: \"You should call it 'entropy'. No one knows what entropy really is, so in a debate you will always have the advantage.\" (John von Neumann to Claude Shannon, on why he should borrow the term for information theory)\n", + "\n", + "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", + "(Note that energy minimization runs better with mdrun_d.)\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/run.py:423: AutoCorrectionWarning: No 'mdrun_d' binary found so trying 'mdrun' instead.\n", + "(Note that energy minimization runs better with mdrun_d.)\n", + " warnings.warn(wmsg, category=AutoCorrectionWarning)\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em\n", + "Command line:\n", + " gmx mdrun -v -stepout 10 -deffnm em -c em.pdb\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -538320998\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "Analysing residue names:\n", + "There are: 1705 Other residues\n", + "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n", + "\n", + "This run will generate roughly 1 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Reading file em.tpr, VERSION 2023.2 (single precision)\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "\n", + "Steepest Descents:\n", + " Tolerance (Fmax) = 1.00000e+01\n", + " Number of steps = 1000\n", + "Step= 0, Dmax= 1.0e-02 nm, Epot= 1.02801e+07 Fmax= 2.05315e+07, atom= 5083\n", + "Step= 1, Dmax= 1.0e-02 nm, Epot= 7.41994e+06 Fmax= 5.74654e+06, atom= 3110\n", + "Step= 2, Dmax= 1.2e-02 nm, Epot= 4.40326e+06 Fmax= 2.44532e+06, atom= 4997\n", + "Step= 3, Dmax= 1.4e-02 nm, Epot= 2.73795e+06 Fmax= 9.51879e+05, atom= 1685\n", + "Step= 4, Dmax= 1.7e-02 nm, Epot= 1.53428e+06 Fmax= 4.51665e+05, atom= 1684\n", + "Step= 5, Dmax= 2.1e-02 nm, Epot= 8.87445e+05 Fmax= 1.90248e+05, atom= 1990\n", + "Step= 6, Dmax= 2.5e-02 nm, Epot= 4.61156e+05 Fmax= 1.05731e+05, atom= 3691\n", + "Step= 7, Dmax= 3.0e-02 nm, Epot= 2.59013e+05 Fmax= 7.39295e+04, atom= 3626\n", + "Step= 8, Dmax= 3.6e-02 nm, Epot= 1.57144e+05 Fmax= 4.51091e+04, atom= 3691\n", + "Step= 9, Dmax= 4.3e-02 nm, Epot= 8.70638e+04 Fmax= 3.11807e+04, atom= 3047\n", + "Step= 10, Dmax= 5.2e-02 nm, Epot= 4.74060e+04 Fmax= 1.09883e+05, atom= 3020\n", + "Step= 11, Dmax= 6.2e-02 nm, Epot= 3.89493e+04 Fmax= 1.54250e+04, atom= 1088\n", + "Step= 12, Dmax= 7.4e-02 nm, Epot= 6.83725e+03 Fmax= 1.68745e+04, atom= 1088\n", + "Step= 13, Dmax= 8.9e-02 nm, Epot= -4.12859e+03 Fmax= 1.03437e+04, atom= 1088\n", + "Step= 14, Dmax= 1.1e-01 nm, Epot= -1.13033e+04 Fmax= 1.60187e+05, atom= 4\n", + "Step= 15, Dmax= 1.3e-01 nm, Epot= -1.48685e+04 Fmax= 1.22382e+04, atom= 4\n", + "Step= 16, Dmax= 1.5e-01 nm, Epot= -2.01120e+04 Fmax= 3.01354e+04, atom= 4\n", + "Step= 17, Dmax= 1.8e-01 nm, Epot= -2.17950e+04 Fmax= 4.10907e+04, atom= 2520\n", + "Step= 18, Dmax= 2.2e-01 nm, Epot= -2.41451e+04 Fmax= 2.58663e+04, atom= 4\n", + "Step= 19, Dmax= 2.7e-01 nm, Epot= -2.66228e+04 Fmax= 2.69286e+04, atom= 835\n", + "Step= 23, Dmax= 4.0e-02 nm, Epot= -2.72892e+04 Fmax= 1.12464e+04, atom= 5360\n", + "Step= 24, Dmax= 4.8e-02 nm, Epot= -2.82606e+04 Fmax= 8.89099e+03, atom= 3110\n", + "Step= 25, Dmax= 5.8e-02 nm, Epot= -2.94476e+04 Fmax= 7.02441e+03, atom= 835\n", + "Step= 26, Dmax= 6.9e-02 nm, Epot= -3.10712e+04 Fmax= 4.20767e+03, atom= 835\n", + "Step= 27, Dmax= 8.3e-02 nm, Epot= -3.33635e+04 Fmax= 1.18104e+04, atom= 835\n", + "Step= 28, Dmax= 9.9e-02 nm, Epot= -3.46017e+04 Fmax= 2.13437e+03, atom= 3110\n", + "Step= 29, Dmax= 1.2e-01 nm, Epot= -3.82056e+04 Fmax= 4.27338e+04, atom= 3110\n", + "Step= 30, Dmax= 1.4e-01 nm, Epot= -3.94374e+04 Fmax= 2.83113e+03, atom= 536\n", + "Step= 31, Dmax= 1.7e-01 nm, Epot= -3.95423e+04 Fmax= 1.29043e+05, atom= 413\n", + "Step= 33, Dmax= 1.0e-01 nm, Epot= -4.13777e+04 Fmax= 3.66374e+04, atom= 413\n", + "Step= 34, Dmax= 1.2e-01 nm, Epot= -4.20921e+04 Fmax= 3.45667e+03, atom= 5051\n", + "Step= 35, Dmax= 1.5e-01 nm, Epot= -4.35935e+04 Fmax= 9.64975e+03, atom= 5051\n", + "Step= 36, Dmax= 1.8e-01 nm, Epot= -4.38149e+04 Fmax= 8.18688e+03, atom= 413\n", + "Step= 38, Dmax= 1.1e-01 nm, Epot= -4.40733e+04 Fmax= 1.07000e+04, atom= 5050\n", + "Step= 39, Dmax= 1.3e-01 nm, Epot= -4.43300e+04 Fmax= 2.05335e+04, atom= 5113\n", + "Step= 40, Dmax= 1.5e-01 nm, Epot= -4.47992e+04 Fmax= 6.05413e+03, atom= 1883\n", + "Step= 41, Dmax= 1.8e-01 nm, Epot= -4.49074e+04 Fmax= 3.01743e+04, atom= 1883\n", + "Step= 43, Dmax= 1.1e-01 nm, Epot= -4.56484e+04 Fmax= 1.52506e+03, atom= 4743\n", + "Step= 44, Dmax= 1.3e-01 nm, Epot= -4.68200e+04 Fmax= 1.07854e+04, atom= 5051\n", + "Step= 46, Dmax= 8.0e-02 nm, Epot= -4.73751e+04 Fmax= 2.52220e+03, atom= 5051\n", + "Step= 47, Dmax= 9.6e-02 nm, Epot= -4.79770e+04 Fmax= 4.87343e+03, atom= 5051\n", + "Step= 48, Dmax= 1.1e-01 nm, Epot= -4.82572e+04 Fmax= 1.91275e+03, atom= 413\n", + "Step= 49, Dmax= 1.4e-01 nm, Epot= -4.89999e+04 Fmax= 8.15021e+03, atom= 413\n", + "Step= 50, Dmax= 1.7e-01 nm, Epot= -4.90237e+04 Fmax= 7.20306e+03, atom= 5050\n", + "Step= 52, Dmax= 9.9e-02 nm, Epot= -4.94243e+04 Fmax= 1.62333e+03, atom= 5113\n", + "Step= 53, Dmax= 1.2e-01 nm, Epot= -5.00761e+04 Fmax= 1.83149e+03, atom= 1883\n", + "Step= 54, Dmax= 1.4e-01 nm, Epot= -5.05800e+04 Fmax= 3.35992e+03, atom= 1883\n", + "Step= 55, Dmax= 1.7e-01 nm, Epot= -5.07979e+04 Fmax= 6.36579e+03, atom= 4743\n", + "Step= 56, Dmax= 2.1e-01 nm, Epot= -5.10603e+04 Fmax= 3.91558e+03, atom= 4743\n", + "Step= 58, Dmax= 1.2e-01 nm, Epot= -5.12744e+04 Fmax= 4.35122e+03, atom= 1361\n", + "Step= 59, Dmax= 1.5e-01 nm, Epot= -5.12777e+04 Fmax= 1.09249e+04, atom= 644\n", + "Step= 60, Dmax= 1.8e-01 nm, Epot= -5.13083e+04 Fmax= 1.53387e+04, atom= 4715\n", + "Step= 62, Dmax= 1.1e-01 nm, Epot= -5.16633e+04 Fmax= 9.15874e+02, atom= 4715\n", + "Step= 63, Dmax= 1.3e-01 nm, Epot= -5.22662e+04 Fmax= 2.03880e+03, atom= 1684\n", + "Step= 65, Dmax= 7.7e-02 nm, Epot= -5.24549e+04 Fmax= 2.91928e+03, atom= 1684\n", + "Step= 66, Dmax= 9.2e-02 nm, Epot= -5.26368e+04 Fmax= 1.72494e+03, atom= 5089\n", + "Step= 67, Dmax= 1.1e-01 nm, Epot= -5.27366e+04 Fmax= 5.74404e+03, atom= 1684\n", + "Step= 68, Dmax= 1.3e-01 nm, Epot= -5.28955e+04 Fmax= 4.63541e+03, atom= 1684\n", + "Step= 70, Dmax= 8.0e-02 nm, Epot= -5.29997e+04 Fmax= 1.91787e+03, atom= 5063\n", + "Step= 71, Dmax= 9.6e-02 nm, Epot= -5.32217e+04 Fmax= 6.49572e+02, atom= 431\n", + "Step= 72, Dmax= 1.1e-01 nm, Epot= -5.34501e+04 Fmax= 9.63944e+03, atom= 5063\n", + "Step= 73, Dmax= 1.4e-01 nm, Epot= -5.37606e+04 Fmax= 8.94016e+02, atom= 431\n", + "Step= 74, Dmax= 1.7e-01 nm, Epot= -5.39605e+04 Fmax= 2.52140e+03, atom= 1684\n", + "Step= 76, Dmax= 9.9e-02 nm, Epot= -5.42504e+04 Fmax= 6.83333e+02, atom= 1684\n", + "Step= 77, Dmax= 1.2e-01 nm, Epot= -5.42770e+04 Fmax= 8.26019e+03, atom= 1684\n", + "Step= 78, Dmax= 1.4e-01 nm, Epot= -5.45678e+04 Fmax= 2.83134e+03, atom= 5062\n", + "Step= 80, Dmax= 8.6e-02 nm, Epot= -5.46790e+04 Fmax= 2.38991e+03, atom= 5101\n", + "Step= 81, Dmax= 1.0e-01 nm, Epot= -5.47846e+04 Fmax= 7.86056e+02, atom= 413\n", + "Step= 82, Dmax= 1.2e-01 nm, Epot= -5.49908e+04 Fmax= 1.47592e+03, atom= 413\n", + "Step= 83, Dmax= 1.5e-01 nm, Epot= -5.50680e+04 Fmax= 1.37360e+03, atom= 5101\n", + "Step= 85, Dmax= 8.9e-02 nm, Epot= -5.52757e+04 Fmax= 8.87388e+02, atom= 5062\n", + "Step= 86, Dmax= 1.1e-01 nm, Epot= -5.53671e+04 Fmax= 3.01079e+03, atom= 1684\n", + "Step= 87, Dmax= 1.3e-01 nm, Epot= -5.53722e+04 Fmax= 4.76861e+03, atom= 14\n", + "Step= 89, Dmax= 7.7e-02 nm, Epot= -5.54904e+04 Fmax= 1.28290e+03, atom= 2172\n", + "Step= 90, Dmax= 9.2e-02 nm, Epot= -5.55903e+04 Fmax= 5.29342e+02, atom= 1967\n", + "Step= 91, Dmax= 1.1e-01 nm, Epot= -5.56311e+04 Fmax= 3.79409e+03, atom= 2172\n", + "Step= 92, Dmax= 1.3e-01 nm, Epot= -5.58242e+04 Fmax= 8.02267e+02, atom= 2172\n", + "Step= 93, Dmax= 1.6e-01 nm, Epot= -5.58868e+04 Fmax= 2.26917e+03, atom= 5084\n", + "Step= 95, Dmax= 9.5e-02 nm, Epot= -5.59963e+04 Fmax= 2.49396e+03, atom= 14\n", + "Step= 96, Dmax= 1.1e-01 nm, Epot= -5.60698e+04 Fmax= 1.52605e+03, atom= 2171\n", + "Step= 97, Dmax= 1.4e-01 nm, Epot= -5.61231e+04 Fmax= 1.90551e+03, atom= 1966\n", + "Step= 98, Dmax= 1.6e-01 nm, Epot= -5.61786e+04 Fmax= 1.84995e+03, atom= 661\n", + "Step= 100, Dmax= 9.9e-02 nm, Epot= -5.62628e+04 Fmax= 6.51040e+02, atom= 1622\n", + "Step= 101, Dmax= 1.2e-01 nm, Epot= -5.63016e+04 Fmax= 1.70613e+03, atom= 667\n", + "Step= 102, Dmax= 1.4e-01 nm, Epot= -5.64090e+04 Fmax= 1.54019e+03, atom= 881\n", + "Step= 103, Dmax= 1.7e-01 nm, Epot= -5.64727e+04 Fmax= 8.08136e+02, atom= 968\n", + "Step= 105, Dmax= 1.0e-01 nm, Epot= -5.65925e+04 Fmax= 8.57638e+02, atom= 968\n", + "Step= 106, Dmax= 1.2e-01 nm, Epot= -5.66342e+04 Fmax= 9.91126e+02, atom= 968\n", + "Step= 108, Dmax= 7.4e-02 nm, Epot= -5.67794e+04 Fmax= 2.13723e+02, atom= 968\n", + "Step= 109, Dmax= 8.9e-02 nm, Epot= -5.67891e+04 Fmax= 1.98010e+03, atom= 969\n", + "Step= 110, Dmax= 1.1e-01 nm, Epot= -5.70265e+04 Fmax= 3.42698e+02, atom= 589\n", + "Step= 112, Dmax= 6.4e-02 nm, Epot= -5.71025e+04 Fmax= 5.63475e+02, atom= 590\n", + "Step= 113, Dmax= 7.7e-02 nm, Epot= -5.71615e+04 Fmax= 5.79251e+02, atom= 590\n", + "Step= 114, Dmax= 9.2e-02 nm, Epot= -5.71927e+04 Fmax= 8.66274e+02, atom= 590\n", + "Step= 115, Dmax= 1.1e-01 nm, Epot= -5.72416e+04 Fmax= 8.34020e+02, atom= 590\n", + "Step= 117, Dmax= 6.6e-02 nm, Epot= -5.73480e+04 Fmax= 1.76306e+02, atom= 590\n", + "Step= 119, Dmax= 4.0e-02 nm, Epot= -5.74114e+04 Fmax= 3.97555e+02, atom= 590\n", + "Step= 120, Dmax= 4.8e-02 nm, Epot= -5.74583e+04 Fmax= 3.61480e+02, atom= 590\n", + "Step= 121, Dmax= 5.7e-02 nm, Epot= -5.74646e+04 Fmax= 5.43998e+02, atom= 1268\n", + "Step= 122, Dmax= 6.9e-02 nm, Epot= -5.74734e+04 Fmax= 6.51600e+02, atom= 2750\n", + "Step= 124, Dmax= 4.1e-02 nm, Epot= -5.76075e+04 Fmax= 1.62744e+02, atom= 3420\n", + "Step= 125, Dmax= 4.9e-02 nm, Epot= -5.76634e+04 Fmax= 9.86603e+02, atom= 1037\n", + "Step= 126, Dmax= 5.9e-02 nm, Epot= -5.77230e+04 Fmax= 2.50357e+02, atom= 1037\n", + "Step= 127, Dmax= 7.1e-02 nm, Epot= -5.77331e+04 Fmax= 2.54090e+03, atom= 1037\n", + "Step= 128, Dmax= 8.5e-02 nm, Epot= -5.78134e+04 Fmax= 3.28038e+02, atom= 342\n", + "Step= 130, Dmax= 5.1e-02 nm, Epot= -5.78580e+04 Fmax= 3.56783e+02, atom= 1037\n", + "Step= 131, Dmax= 6.1e-02 nm, Epot= -5.78686e+04 Fmax= 6.76955e+02, atom= 1037\n", + "Step= 132, Dmax= 7.4e-02 nm, Epot= -5.79020e+04 Fmax= 5.59506e+02, atom= 1037\n", + "Step= 134, Dmax= 4.4e-02 nm, Epot= -5.79598e+04 Fmax= 2.36282e+02, atom= 1037\n", + "Step= 136, Dmax= 2.7e-02 nm, Epot= -5.79889e+04 Fmax= 2.18827e+02, atom= 4446\n", + "Step= 137, Dmax= 3.2e-02 nm, Epot= -5.80023e+04 Fmax= 5.21913e+02, atom= 444\n", + "Step= 138, Dmax= 3.8e-02 nm, Epot= -5.80462e+04 Fmax= 2.84451e+02, atom= 2366\n", + "Step= 139, Dmax= 4.6e-02 nm, Epot= -5.80608e+04 Fmax= 8.97149e+02, atom= 2366\n", + "Step= 140, Dmax= 5.5e-02 nm, Epot= -5.80975e+04 Fmax= 3.42887e+02, atom= 2366\n", + "Step= 142, Dmax= 3.3e-02 nm, Epot= -5.81282e+04 Fmax= 1.36145e+02, atom= 3046\n", + "Step= 143, Dmax= 4.0e-02 nm, Epot= -5.81573e+04 Fmax= 6.49999e+02, atom= 444\n", + "Step= 144, Dmax= 4.8e-02 nm, Epot= -5.81985e+04 Fmax= 5.85509e+02, atom= 444\n", + "Step= 145, Dmax= 5.7e-02 nm, Epot= -5.82168e+04 Fmax= 5.20569e+02, atom= 2366\n", + "Step= 146, Dmax= 6.8e-02 nm, Epot= -5.82348e+04 Fmax= 7.49805e+02, atom= 2366\n", + "Step= 147, Dmax= 8.2e-02 nm, Epot= -5.82399e+04 Fmax= 8.13908e+02, atom= 444\n", + "Step= 149, Dmax= 4.9e-02 nm, Epot= -5.82909e+04 Fmax= 1.92976e+02, atom= 3046\n", + "Step= 150, Dmax= 5.9e-02 nm, Epot= -5.83183e+04 Fmax= 7.54840e+02, atom= 3046\n", + "Step= 151, Dmax= 7.1e-02 nm, Epot= -5.83438e+04 Fmax= 7.57133e+02, atom= 444\n", + "Step= 152, Dmax= 8.5e-02 nm, Epot= -5.83492e+04 Fmax= 1.18558e+03, atom= 2366\n", + "Step= 153, Dmax= 1.0e-01 nm, Epot= -5.83833e+04 Fmax= 6.94247e+02, atom= 1079\n", + "Step= 155, Dmax= 6.1e-02 nm, Epot= -5.84236e+04 Fmax= 2.60608e+02, atom= 2759\n", + "Step= 156, Dmax= 7.4e-02 nm, Epot= -5.84247e+04 Fmax= 1.01250e+03, atom= 1079\n", + "Step= 157, Dmax= 8.8e-02 nm, Epot= -5.84664e+04 Fmax= 7.38344e+02, atom= 1079\n", + "Step= 159, Dmax= 5.3e-02 nm, Epot= -5.85081e+04 Fmax= 3.14148e+02, atom= 2366\n", + "Step= 160, Dmax= 6.4e-02 nm, Epot= -5.85283e+04 Fmax= 4.62261e+02, atom= 2366\n", + "Step= 162, Dmax= 3.8e-02 nm, Epot= -5.85613e+04 Fmax= 1.20716e+02, atom= 2056\n", + "Step= 163, Dmax= 4.6e-02 nm, Epot= -5.85799e+04 Fmax= 5.28588e+02, atom= 2056\n", + "Step= 164, Dmax= 5.5e-02 nm, Epot= -5.86070e+04 Fmax= 6.41145e+02, atom= 444\n", + "Step= 165, Dmax= 6.6e-02 nm, Epot= -5.86313e+04 Fmax= 6.33683e+02, atom= 2366\n", + "Step= 166, Dmax= 7.9e-02 nm, Epot= -5.86481e+04 Fmax= 4.59080e+02, atom= 2366\n", + "Step= 168, Dmax= 4.7e-02 nm, Epot= -5.86816e+04 Fmax= 2.75045e+02, atom= 4446\n", + "Step= 170, Dmax= 2.8e-02 nm, Epot= -5.87073e+04 Fmax= 1.67651e+02, atom= 2567\n", + "Step= 172, Dmax= 1.7e-02 nm, Epot= -5.87271e+04 Fmax= 1.31748e+02, atom= 1088\n", + "Step= 173, Dmax= 2.1e-02 nm, Epot= -5.87449e+04 Fmax= 2.22822e+02, atom= 1088\n", + "Step= 174, Dmax= 2.5e-02 nm, Epot= -5.87632e+04 Fmax= 2.10901e+02, atom= 2558\n", + "Step= 175, Dmax= 3.0e-02 nm, Epot= -5.87758e+04 Fmax= 3.27185e+02, atom= 2558\n", + "Step= 176, Dmax= 3.5e-02 nm, Epot= -5.87944e+04 Fmax= 3.08317e+02, atom= 2558\n", + "Step= 177, Dmax= 4.3e-02 nm, Epot= -5.88020e+04 Fmax= 4.61500e+02, atom= 2558\n", + "Step= 178, Dmax= 5.1e-02 nm, Epot= -5.88195e+04 Fmax= 4.45693e+02, atom= 2558\n", + "Step= 180, Dmax= 3.1e-02 nm, Epot= -5.88535e+04 Fmax= 8.54541e+01, atom= 2558\n", + "Step= 181, Dmax= 3.7e-02 nm, Epot= -5.88827e+04 Fmax= 5.40215e+02, atom= 2558\n", + "Step= 182, Dmax= 4.4e-02 nm, Epot= -5.89190e+04 Fmax= 2.35271e+02, atom= 2558\n", + "Step= 184, Dmax= 2.6e-02 nm, Epot= -5.89342e+04 Fmax= 2.30083e+02, atom= 2558\n", + "Step= 185, Dmax= 3.2e-02 nm, Epot= -5.89464e+04 Fmax= 3.31008e+02, atom= 2558\n", + "Step= 186, Dmax= 3.8e-02 nm, Epot= -5.89608e+04 Fmax= 3.34787e+02, atom= 2558\n", + "Step= 187, Dmax= 4.6e-02 nm, Epot= -5.89667e+04 Fmax= 4.70588e+02, atom= 2558\n", + "Step= 188, Dmax= 5.5e-02 nm, Epot= -5.89793e+04 Fmax= 4.82120e+02, atom= 2558\n", + "Step= 190, Dmax= 3.3e-02 nm, Epot= -5.90132e+04 Fmax= 7.92084e+01, atom= 2750\n", + "Step= 192, Dmax= 2.0e-02 nm, Epot= -5.90341e+04 Fmax= 3.02839e+02, atom= 2750\n", + "Step= 193, Dmax= 2.4e-02 nm, Epot= -5.90526e+04 Fmax= 1.38626e+02, atom= 2750\n", + "Step= 194, Dmax= 2.8e-02 nm, Epot= -5.90647e+04 Fmax= 4.28440e+02, atom= 2750\n", + "Step= 195, Dmax= 3.4e-02 nm, Epot= -5.90850e+04 Fmax= 2.04448e+02, atom= 2750\n", + "Step= 196, Dmax= 4.1e-02 nm, Epot= -5.90885e+04 Fmax= 6.34782e+02, atom= 2750\n", + "Step= 197, Dmax= 4.9e-02 nm, Epot= -5.91141e+04 Fmax= 2.81753e+02, atom= 2750\n", + "Step= 199, Dmax= 2.9e-02 nm, Epot= -5.91302e+04 Fmax= 1.71736e+02, atom= 2750\n", + "Step= 200, Dmax= 3.5e-02 nm, Epot= -5.91366e+04 Fmax= 4.23679e+02, atom= 1037\n", + "Step= 201, Dmax= 4.2e-02 nm, Epot= -5.91595e+04 Fmax= 3.24522e+02, atom= 1037\n", + "Step= 203, Dmax= 2.5e-02 nm, Epot= -5.91755e+04 Fmax= 1.34946e+02, atom= 2750\n", + "Step= 204, Dmax= 3.1e-02 nm, Epot= -5.91877e+04 Fmax= 4.69017e+02, atom= 2750\n", + "Step= 205, Dmax= 3.7e-02 nm, Epot= -5.92069e+04 Fmax= 2.09146e+02, atom= 2750\n", + "Step= 206, Dmax= 4.4e-02 nm, Epot= -5.92081e+04 Fmax= 6.84871e+02, atom= 2750\n", + "Step= 207, Dmax= 5.3e-02 nm, Epot= -5.92339e+04 Fmax= 2.91752e+02, atom= 2750\n", + "Step= 209, Dmax= 3.2e-02 nm, Epot= -5.92494e+04 Fmax= 1.91073e+02, atom= 1037\n", + "Step= 210, Dmax= 3.8e-02 nm, Epot= -5.92536e+04 Fmax= 4.45564e+02, atom= 1037\n", + "Step= 211, Dmax= 4.6e-02 nm, Epot= -5.92755e+04 Fmax= 3.48115e+02, atom= 1037\n", + "Step= 213, Dmax= 2.7e-02 nm, Epot= -5.92914e+04 Fmax= 1.36146e+02, atom= 2750\n", + "Step= 214, Dmax= 3.3e-02 nm, Epot= -5.93009e+04 Fmax= 5.12191e+02, atom= 2750\n", + "Step= 215, Dmax= 3.9e-02 nm, Epot= -5.93214e+04 Fmax= 2.14140e+02, atom= 2750\n", + "Step= 217, Dmax= 2.4e-02 nm, Epot= -5.93342e+04 Fmax= 1.60744e+02, atom= 1037\n", + "Step= 218, Dmax= 2.8e-02 nm, Epot= -5.93443e+04 Fmax= 3.17338e+02, atom= 1037\n", + "Step= 219, Dmax= 3.4e-02 nm, Epot= -5.93589e+04 Fmax= 2.73929e+02, atom= 1037\n", + "Step= 220, Dmax= 4.1e-02 nm, Epot= -5.93638e+04 Fmax= 4.06981e+02, atom= 1037\n", + "Step= 221, Dmax= 4.9e-02 nm, Epot= -5.93762e+04 Fmax= 4.42758e+02, atom= 1037\n", + "Step= 222, Dmax= 5.9e-02 nm, Epot= -5.93764e+04 Fmax= 5.38567e+02, atom= 1037\n", + "Step= 223, Dmax= 7.1e-02 nm, Epot= -5.93817e+04 Fmax= 6.85024e+02, atom= 1037\n", + "Step= 225, Dmax= 4.2e-02 nm, Epot= -5.94210e+04 Fmax= 1.13595e+02, atom= 2750\n", + "Step= 226, Dmax= 5.1e-02 nm, Epot= -5.94264e+04 Fmax= 1.12021e+03, atom= 2750\n", + "Step= 227, Dmax= 6.1e-02 nm, Epot= -5.94648e+04 Fmax= 2.13155e+02, atom= 2750\n", + "Step= 229, Dmax= 3.7e-02 nm, Epot= -5.94763e+04 Fmax= 3.40382e+02, atom= 2750\n", + "Step= 230, Dmax= 4.4e-02 nm, Epot= -5.94846e+04 Fmax= 3.72517e+02, atom= 2750\n", + "Step= 231, Dmax= 5.3e-02 nm, Epot= -5.94899e+04 Fmax= 5.17229e+02, atom= 2750\n", + "Step= 232, Dmax= 6.3e-02 nm, Epot= -5.94943e+04 Fmax= 5.04661e+02, atom= 2750\n", + "Step= 234, Dmax= 3.8e-02 nm, Epot= -5.95260e+04 Fmax= 1.10726e+02, atom= 1037\n", + "Step= 235, Dmax= 4.6e-02 nm, Epot= -5.95365e+04 Fmax= 5.90053e+02, atom= 1037\n", + "Step= 236, Dmax= 5.5e-02 nm, Epot= -5.95637e+04 Fmax= 3.74966e+02, atom= 1037\n", + "Step= 238, Dmax= 3.3e-02 nm, Epot= -5.95763e+04 Fmax= 1.82726e+02, atom= 1037\n", + "Step= 239, Dmax= 3.9e-02 nm, Epot= -5.95772e+04 Fmax= 5.49092e+02, atom= 1037\n", + "Step= 240, Dmax= 4.7e-02 nm, Epot= -5.95973e+04 Fmax= 2.75807e+02, atom= 2750\n", + "Step= 242, Dmax= 2.8e-02 nm, Epot= -5.96106e+04 Fmax= 1.84392e+02, atom= 1037\n", + "Step= 243, Dmax= 3.4e-02 nm, Epot= -5.96163e+04 Fmax= 3.79298e+02, atom= 1037\n", + "Step= 244, Dmax= 4.1e-02 nm, Epot= -5.96307e+04 Fmax= 3.13443e+02, atom= 1037\n", + "Step= 246, Dmax= 2.4e-02 nm, Epot= -5.96435e+04 Fmax= 1.07066e+02, atom= 1037\n", + "Step= 247, Dmax= 2.9e-02 nm, Epot= -5.96536e+04 Fmax= 4.31069e+02, atom= 1037\n", + "Step= 248, Dmax= 3.5e-02 nm, Epot= -5.96701e+04 Fmax= 1.86394e+02, atom= 2750\n", + "Step= 250, Dmax= 2.1e-02 nm, Epot= -5.96802e+04 Fmax= 1.64083e+02, atom= 1037\n", + "Step= 251, Dmax= 2.5e-02 nm, Epot= -5.96885e+04 Fmax= 2.59689e+02, atom= 1037\n", + "Step= 252, Dmax= 3.0e-02 nm, Epot= -5.96985e+04 Fmax= 2.61649e+02, atom= 1037\n", + "Step= 253, Dmax= 3.7e-02 nm, Epot= -5.97040e+04 Fmax= 3.45406e+02, atom= 1037\n", + "Step= 254, Dmax= 4.4e-02 nm, Epot= -5.97120e+04 Fmax= 4.06156e+02, atom= 1037\n", + "Step= 255, Dmax= 5.3e-02 nm, Epot= -5.97147e+04 Fmax= 4.66646e+02, atom= 1037\n", + "Step= 256, Dmax= 6.3e-02 nm, Epot= -5.97166e+04 Fmax= 6.15389e+02, atom= 1037\n", + "Step= 258, Dmax= 3.8e-02 nm, Epot= -5.97483e+04 Fmax= 8.18105e+01, atom= 2750\n", + "Step= 259, Dmax= 4.5e-02 nm, Epot= -5.97598e+04 Fmax= 9.54914e+02, atom= 2750\n", + "Step= 260, Dmax= 5.5e-02 nm, Epot= -5.97904e+04 Fmax= 1.91853e+02, atom= 2750\n", + "Step= 262, Dmax= 3.3e-02 nm, Epot= -5.97985e+04 Fmax= 3.15322e+02, atom= 2750\n", + "Step= 263, Dmax= 3.9e-02 nm, Epot= -5.98056e+04 Fmax= 3.21297e+02, atom= 2750\n", + "Step= 264, Dmax= 4.7e-02 nm, Epot= -5.98084e+04 Fmax= 4.68174e+02, atom= 2750\n", + "Step= 265, Dmax= 5.7e-02 nm, Epot= -5.98132e+04 Fmax= 4.44374e+02, atom= 2750\n", + "Step= 267, Dmax= 3.4e-02 nm, Epot= -5.98370e+04 Fmax= 1.04068e+02, atom= 1037\n", + "Step= 268, Dmax= 4.1e-02 nm, Epot= -5.98418e+04 Fmax= 5.35238e+02, atom= 1037\n", + "Step= 269, Dmax= 4.9e-02 nm, Epot= -5.98648e+04 Fmax= 2.99566e+02, atom= 1037\n", + "Step= 271, Dmax= 2.9e-02 nm, Epot= -5.98739e+04 Fmax= 1.89412e+02, atom= 1037\n", + "Step= 272, Dmax= 3.5e-02 nm, Epot= -5.98761e+04 Fmax= 4.27339e+02, atom= 1037\n", + "Step= 273, Dmax= 4.2e-02 nm, Epot= -5.98881e+04 Fmax= 2.85161e+02, atom= 1037\n", + "Step= 275, Dmax= 2.5e-02 nm, Epot= -5.98998e+04 Fmax= 1.31589e+02, atom= 1037\n", + "Step= 276, Dmax= 3.0e-02 nm, Epot= -5.99052e+04 Fmax= 3.66594e+02, atom= 1037\n", + "Step= 277, Dmax= 3.6e-02 nm, Epot= -5.99179e+04 Fmax= 2.45938e+02, atom= 1037\n", + "Step= 279, Dmax= 2.2e-02 nm, Epot= -5.99266e+04 Fmax= 1.22527e+02, atom= 1037\n", + "Step= 280, Dmax= 2.6e-02 nm, Epot= -5.99331e+04 Fmax= 3.36093e+02, atom= 1037\n", + "Step= 281, Dmax= 3.2e-02 nm, Epot= -5.99436e+04 Fmax= 1.97719e+02, atom= 1037\n", + "Step= 283, Dmax= 1.9e-02 nm, Epot= -5.99518e+04 Fmax= 1.17503e+02, atom= 1037\n", + "Step= 284, Dmax= 2.3e-02 nm, Epot= -5.99593e+04 Fmax= 2.56680e+02, atom= 1037\n", + "Step= 285, Dmax= 2.7e-02 nm, Epot= -5.99681e+04 Fmax= 2.03015e+02, atom= 1037\n", + "Step= 286, Dmax= 3.3e-02 nm, Epot= -5.99718e+04 Fmax= 3.34761e+02, atom= 1037\n", + "Step= 287, Dmax= 3.9e-02 nm, Epot= -5.99802e+04 Fmax= 3.27429e+02, atom= 1037\n", + "Step= 289, Dmax= 2.4e-02 nm, Epot= -5.99916e+04 Fmax= 7.51183e+01, atom= 1037\n", + "Step= 290, Dmax= 2.8e-02 nm, Epot= -6.00004e+04 Fmax= 4.44159e+02, atom= 1037\n", + "Step= 291, Dmax= 3.4e-02 nm, Epot= -6.00164e+04 Fmax= 1.52832e+02, atom= 2750\n", + "Step= 293, Dmax= 2.0e-02 nm, Epot= -6.00233e+04 Fmax= 1.84184e+02, atom= 1037\n", + "Step= 294, Dmax= 2.4e-02 nm, Epot= -6.00292e+04 Fmax= 2.23600e+02, atom= 1037\n", + "Step= 295, Dmax= 2.9e-02 nm, Epot= -6.00352e+04 Fmax= 2.76996e+02, atom= 1037\n", + "Step= 296, Dmax= 3.5e-02 nm, Epot= -6.00399e+04 Fmax= 3.08297e+02, atom= 1037\n", + "Step= 297, Dmax= 4.2e-02 nm, Epot= -6.00432e+04 Fmax= 4.13042e+02, atom= 1037\n", + "Step= 298, Dmax= 5.1e-02 nm, Epot= -6.00467e+04 Fmax= 4.27370e+02, atom= 1037\n", + "Step= 300, Dmax= 3.0e-02 nm, Epot= -6.00665e+04 Fmax= 6.86301e+01, atom= 1037\n", + "Step= 301, Dmax= 3.6e-02 nm, Epot= -6.00790e+04 Fmax= 4.94901e+02, atom= 1037\n", + "Step= 302, Dmax= 4.4e-02 nm, Epot= -6.00971e+04 Fmax= 2.47767e+02, atom= 1037\n", + "Step= 304, Dmax= 2.6e-02 nm, Epot= -6.01039e+04 Fmax= 1.85350e+02, atom= 1037\n", + "Step= 305, Dmax= 3.1e-02 nm, Epot= -6.01068e+04 Fmax= 3.56989e+02, atom= 1037\n", + "Step= 306, Dmax= 3.8e-02 nm, Epot= -6.01148e+04 Fmax= 2.75919e+02, atom= 1037\n", + "Step= 308, Dmax= 2.3e-02 nm, Epot= -6.01246e+04 Fmax= 9.78715e+01, atom= 1037\n", + "Step= 309, Dmax= 2.7e-02 nm, Epot= -6.01309e+04 Fmax= 3.46739e+02, atom= 1037\n", + "Step= 310, Dmax= 3.3e-02 nm, Epot= -6.01421e+04 Fmax= 1.98503e+02, atom= 1037\n", + "Step= 312, Dmax= 2.0e-02 nm, Epot= -6.01487e+04 Fmax= 1.28477e+02, atom= 1037\n", + "Step= 313, Dmax= 2.3e-02 nm, Epot= -6.01540e+04 Fmax= 2.75405e+02, atom= 1037\n", + "Step= 314, Dmax= 2.8e-02 nm, Epot= -6.01613e+04 Fmax= 1.98013e+02, atom= 1037\n", + "Step= 315, Dmax= 3.4e-02 nm, Epot= -6.01626e+04 Fmax= 3.86317e+02, atom= 1037\n", + "Step= 316, Dmax= 4.1e-02 nm, Epot= -6.01711e+04 Fmax= 2.95692e+02, atom= 1037\n", + "Step= 318, Dmax= 2.4e-02 nm, Epot= -6.01816e+04 Fmax= 1.05991e+02, atom= 1037\n", + "Step= 319, Dmax= 2.9e-02 nm, Epot= -6.01859e+04 Fmax= 3.70320e+02, atom= 1037\n", + "Step= 320, Dmax= 3.5e-02 nm, Epot= -6.01977e+04 Fmax= 2.15025e+02, atom= 1037\n", + "Step= 322, Dmax= 2.1e-02 nm, Epot= -6.02042e+04 Fmax= 1.36626e+02, atom= 1037\n", + "Step= 323, Dmax= 2.5e-02 nm, Epot= -6.02085e+04 Fmax= 2.97344e+02, atom= 1037\n", + "Step= 324, Dmax= 3.0e-02 nm, Epot= -6.02160e+04 Fmax= 2.11920e+02, atom= 1037\n", + "Step= 326, Dmax= 1.8e-02 nm, Epot= -6.02232e+04 Fmax= 9.05070e+01, atom= 1037\n", + "Step= 327, Dmax= 2.2e-02 nm, Epot= -6.02299e+04 Fmax= 2.67235e+02, atom= 1037\n", + "Step= 328, Dmax= 2.6e-02 nm, Epot= -6.02379e+04 Fmax= 1.71430e+02, atom= 1037\n", + "Step= 329, Dmax= 3.1e-02 nm, Epot= -6.02398e+04 Fmax= 3.43862e+02, atom= 1037\n", + "Step= 330, Dmax= 3.8e-02 nm, Epot= -6.02481e+04 Fmax= 2.87984e+02, atom= 1037\n", + "Step= 332, Dmax= 2.3e-02 nm, Epot= -6.02567e+04 Fmax= 9.48735e+01, atom= 1037\n", + "Step= 333, Dmax= 2.7e-02 nm, Epot= -6.02606e+04 Fmax= 3.83167e+02, atom= 1037\n", + "Step= 334, Dmax= 3.3e-02 nm, Epot= -6.02722e+04 Fmax= 1.74631e+02, atom= 1037\n", + "Step= 336, Dmax= 2.0e-02 nm, Epot= -6.02781e+04 Fmax= 1.53774e+02, atom= 1037\n", + "Step= 337, Dmax= 2.3e-02 nm, Epot= -6.02825e+04 Fmax= 2.35394e+02, atom= 1037\n", + "Step= 338, Dmax= 2.8e-02 nm, Epot= -6.02882e+04 Fmax= 2.40650e+02, atom= 1037\n", + "Step= 339, Dmax= 3.4e-02 nm, Epot= -6.02907e+04 Fmax= 3.19053e+02, atom= 1037\n", + "Step= 340, Dmax= 4.1e-02 nm, Epot= -6.02951e+04 Fmax= 3.67076e+02, atom= 1037\n", + "Step= 341, Dmax= 4.9e-02 nm, Epot= -6.02952e+04 Fmax= 4.37482e+02, atom= 1037\n", + "Step= 342, Dmax= 5.8e-02 nm, Epot= -6.02956e+04 Fmax= 5.51808e+02, atom= 1037\n", + "Step= 344, Dmax= 3.5e-02 nm, Epot= -6.03189e+04 Fmax= 6.47657e+01, atom= 2750\n", + "Step= 346, Dmax= 2.1e-02 nm, Epot= -6.03278e+04 Fmax= 2.65796e+02, atom= 1037\n", + "Step= 347, Dmax= 2.5e-02 nm, Epot= -6.03354e+04 Fmax= 1.68249e+02, atom= 1037\n", + "Step= 348, Dmax= 3.0e-02 nm, Epot= -6.03359e+04 Fmax= 3.57357e+02, atom= 1037\n", + "Step= 349, Dmax= 3.6e-02 nm, Epot= -6.03444e+04 Fmax= 2.56839e+02, atom= 1037\n", + "Step= 351, Dmax= 2.2e-02 nm, Epot= -6.03533e+04 Fmax= 1.03634e+02, atom= 1037\n", + "Step= 352, Dmax= 2.6e-02 nm, Epot= -6.03569e+04 Fmax= 3.24418e+02, atom= 1037\n", + "Step= 353, Dmax= 3.1e-02 nm, Epot= -6.03665e+04 Fmax= 1.99515e+02, atom= 1037\n", + "Step= 355, Dmax= 1.9e-02 nm, Epot= -6.03724e+04 Fmax= 1.16216e+02, atom= 1037\n", + "Step= 356, Dmax= 2.3e-02 nm, Epot= -6.03766e+04 Fmax= 2.72102e+02, atom= 1037\n", + "Step= 357, Dmax= 2.7e-02 nm, Epot= -6.03834e+04 Fmax= 1.84755e+02, atom= 1037\n", + "Step= 358, Dmax= 3.3e-02 nm, Epot= -6.03837e+04 Fmax= 3.76645e+02, atom= 1037\n", + "Step= 359, Dmax= 3.9e-02 nm, Epot= -6.03916e+04 Fmax= 2.81100e+02, atom= 1037\n", + "Step= 361, Dmax= 2.3e-02 nm, Epot= -6.04007e+04 Fmax= 1.05848e+02, atom= 1037\n", + "Step= 362, Dmax= 2.8e-02 nm, Epot= -6.04037e+04 Fmax= 3.52774e+02, atom= 1037\n", + "Step= 363, Dmax= 3.4e-02 nm, Epot= -6.04139e+04 Fmax= 2.08901e+02, atom= 1037\n", + "Step= 365, Dmax= 2.0e-02 nm, Epot= -6.04196e+04 Fmax= 1.29971e+02, atom= 1037\n", + "Step= 366, Dmax= 2.4e-02 nm, Epot= -6.04232e+04 Fmax= 2.86343e+02, atom= 1037\n", + "Step= 367, Dmax= 2.9e-02 nm, Epot= -6.04299e+04 Fmax= 2.03936e+02, atom= 1037\n", + "Step= 369, Dmax= 1.7e-02 nm, Epot= -6.04360e+04 Fmax= 8.72055e+01, atom= 1037\n", + "Step= 370, Dmax= 2.1e-02 nm, Epot= -6.04418e+04 Fmax= 2.56841e+02, atom= 1037\n", + "Step= 371, Dmax= 2.5e-02 nm, Epot= -6.04488e+04 Fmax= 1.64364e+02, atom= 1037\n", + "Step= 372, Dmax= 3.0e-02 nm, Epot= -6.04502e+04 Fmax= 3.31834e+02, atom= 1037\n", + "Step= 373, Dmax= 3.6e-02 nm, Epot= -6.04576e+04 Fmax= 2.75539e+02, atom= 1037\n", + "Step= 375, Dmax= 2.2e-02 nm, Epot= -6.04652e+04 Fmax= 9.25214e+01, atom= 1037\n", + "Step= 376, Dmax= 2.6e-02 nm, Epot= -6.04683e+04 Fmax= 3.64517e+02, atom= 1037\n", + "Step= 377, Dmax= 3.1e-02 nm, Epot= -6.04785e+04 Fmax= 1.71353e+02, atom= 1037\n", + "Step= 379, Dmax= 1.9e-02 nm, Epot= -6.04837e+04 Fmax= 1.44810e+02, atom= 1037\n", + "Step= 380, Dmax= 2.3e-02 nm, Epot= -6.04875e+04 Fmax= 2.28991e+02, atom= 1037\n", + "Step= 381, Dmax= 2.7e-02 nm, Epot= -6.04926e+04 Fmax= 2.27742e+02, atom= 1037\n", + "Step= 382, Dmax= 3.2e-02 nm, Epot= -6.04946e+04 Fmax= 3.10242e+02, atom= 1037\n", + "Step= 383, Dmax= 3.9e-02 nm, Epot= -6.04986e+04 Fmax= 3.48585e+02, atom= 1037\n", + "Step= 385, Dmax= 2.3e-02 nm, Epot= -6.05092e+04 Fmax= 5.26484e+01, atom= 1037\n", + "Step= 386, Dmax= 2.8e-02 nm, Epot= -6.05155e+04 Fmax= 4.62501e+02, atom= 1037\n", + "Step= 387, Dmax= 3.4e-02 nm, Epot= -6.05316e+04 Fmax= 1.34614e+02, atom= 1037\n", + "Step= 389, Dmax= 2.0e-02 nm, Epot= -6.05356e+04 Fmax= 2.10017e+02, atom= 1037\n", + "Step= 390, Dmax= 2.4e-02 nm, Epot= -6.05402e+04 Fmax= 1.97335e+02, atom= 1037\n", + "Step= 391, Dmax= 2.9e-02 nm, Epot= -6.05424e+04 Fmax= 3.00593e+02, atom= 1037\n", + "Step= 392, Dmax= 3.5e-02 nm, Epot= -6.05469e+04 Fmax= 2.84566e+02, atom= 1037\n", + "Step= 394, Dmax= 2.1e-02 nm, Epot= -6.05561e+04 Fmax= 6.08198e+01, atom= 1037\n", + "Step= 395, Dmax= 2.5e-02 nm, Epot= -6.05637e+04 Fmax= 3.46049e+02, atom= 1037\n", + "Step= 396, Dmax= 3.0e-02 nm, Epot= -6.05739e+04 Fmax= 1.55490e+02, atom= 1037\n", + "Step= 398, Dmax= 1.8e-02 nm, Epot= -6.05785e+04 Fmax= 1.45502e+02, atom= 1037\n", + "Step= 399, Dmax= 2.2e-02 nm, Epot= -6.05822e+04 Fmax= 2.23874e+02, atom= 1037\n", + "Step= 400, Dmax= 2.6e-02 nm, Epot= -6.05867e+04 Fmax= 2.11393e+02, atom= 1037\n", + "Step= 401, Dmax= 3.1e-02 nm, Epot= -6.05885e+04 Fmax= 3.21945e+02, atom= 1037\n", + "Step= 402, Dmax= 3.8e-02 nm, Epot= -6.05929e+04 Fmax= 3.04826e+02, atom= 1037\n", + "Step= 404, Dmax= 2.3e-02 nm, Epot= -6.06024e+04 Fmax= 6.54186e+01, atom= 1037\n", + "Step= 405, Dmax= 2.7e-02 nm, Epot= -6.06084e+04 Fmax= 3.72286e+02, atom= 1037\n", + "Step= 406, Dmax= 3.2e-02 nm, Epot= -6.06196e+04 Fmax= 1.65258e+02, atom= 1037\n", + "Step= 408, Dmax= 1.9e-02 nm, Epot= -6.06240e+04 Fmax= 1.58314e+02, atom= 1037\n", + "Step= 409, Dmax= 2.3e-02 nm, Epot= -6.06274e+04 Fmax= 2.38066e+02, atom= 1037\n", + "Step= 410, Dmax= 2.8e-02 nm, Epot= -6.06317e+04 Fmax= 2.29244e+02, atom= 1037\n", + "Step= 411, Dmax= 3.4e-02 nm, Epot= -6.06331e+04 Fmax= 3.43271e+02, atom= 1037\n", + "Step= 412, Dmax= 4.0e-02 nm, Epot= -6.06371e+04 Fmax= 3.29533e+02, atom= 1037\n", + "Step= 414, Dmax= 2.4e-02 nm, Epot= -6.06478e+04 Fmax= 6.72159e+01, atom= 1037\n", + "Step= 415, Dmax= 2.9e-02 nm, Epot= -6.06522e+04 Fmax= 4.02576e+02, atom= 1037\n", + "Step= 416, Dmax= 3.5e-02 nm, Epot= -6.06652e+04 Fmax= 1.74136e+02, atom= 1037\n", + "Step= 418, Dmax= 2.1e-02 nm, Epot= -6.06694e+04 Fmax= 1.73671e+02, atom= 1037\n", + "Step= 419, Dmax= 2.5e-02 nm, Epot= -6.06725e+04 Fmax= 2.51593e+02, atom= 1037\n", + "Step= 420, Dmax= 3.0e-02 nm, Epot= -6.06764e+04 Fmax= 2.50038e+02, atom= 1037\n", + "Step= 421, Dmax= 3.6e-02 nm, Epot= -6.06770e+04 Fmax= 3.64277e+02, atom= 1037\n", + "Step= 422, Dmax= 4.3e-02 nm, Epot= -6.06804e+04 Fmax= 3.57519e+02, atom= 1037\n", + "Step= 424, Dmax= 2.6e-02 nm, Epot= -6.06932e+04 Fmax= 6.74370e+01, atom= 1037\n", + "Step= 425, Dmax= 3.1e-02 nm, Epot= -6.06943e+04 Fmax= 4.36958e+02, atom= 1037\n", + "Step= 426, Dmax= 3.7e-02 nm, Epot= -6.07107e+04 Fmax= 1.81910e+02, atom= 1037\n", + "Step= 428, Dmax= 2.2e-02 nm, Epot= -6.07146e+04 Fmax= 1.91709e+02, atom= 1037\n", + "Step= 429, Dmax= 2.7e-02 nm, Epot= -6.07168e+04 Fmax= 2.64640e+02, atom= 1037\n", + "Step= 430, Dmax= 3.2e-02 nm, Epot= -6.07201e+04 Fmax= 2.73523e+02, atom= 1037\n", + "Step= 432, Dmax= 1.9e-02 nm, Epot= -6.07298e+04 Fmax= 4.56656e+01, atom= 1037\n", + "Step= 433, Dmax= 2.3e-02 nm, Epot= -6.07352e+04 Fmax= 3.31970e+02, atom= 1037\n", + "Step= 434, Dmax= 2.8e-02 nm, Epot= -6.07491e+04 Fmax= 1.31192e+02, atom= 1037\n", + "Step= 436, Dmax= 1.7e-02 nm, Epot= -6.07529e+04 Fmax= 1.47563e+02, atom= 1037\n", + "Step= 437, Dmax= 2.0e-02 nm, Epot= -6.07555e+04 Fmax= 1.93043e+02, atom= 1037\n", + "Step= 438, Dmax= 2.4e-02 nm, Epot= -6.07585e+04 Fmax= 2.08789e+02, atom= 1037\n", + "Step= 440, Dmax= 1.4e-02 nm, Epot= -6.07676e+04 Fmax= 3.43850e+01, atom= 1223\n", + "Step= 441, Dmax= 1.7e-02 nm, Epot= -6.07744e+04 Fmax= 2.64587e+02, atom= 1223\n", + "Step= 442, Dmax= 2.1e-02 nm, Epot= -6.07872e+04 Fmax= 1.03972e+02, atom= 1223\n", + "Step= 444, Dmax= 1.3e-02 nm, Epot= -6.07913e+04 Fmax= 1.04103e+02, atom= 1223\n", + "Step= 445, Dmax= 1.5e-02 nm, Epot= -6.07947e+04 Fmax= 1.53758e+02, atom= 1223\n", + "Step= 446, Dmax= 1.8e-02 nm, Epot= -6.07989e+04 Fmax= 1.50513e+02, atom= 1223\n", + "Step= 447, Dmax= 2.2e-02 nm, Epot= -6.08002e+04 Fmax= 2.19039e+02, atom= 1223\n", + "Step= 448, Dmax= 2.6e-02 nm, Epot= -6.08041e+04 Fmax= 2.22060e+02, atom= 1223\n", + "Step= 450, Dmax= 1.6e-02 nm, Epot= -6.08135e+04 Fmax= 4.75881e+01, atom= 1223\n", + "Step= 451, Dmax= 1.9e-02 nm, Epot= -6.08187e+04 Fmax= 2.76175e+02, atom= 1223\n", + "Step= 452, Dmax= 2.2e-02 nm, Epot= -6.08289e+04 Fmax= 1.20156e+02, atom= 1223\n", + "Step= 454, Dmax= 1.3e-02 nm, Epot= -6.08331e+04 Fmax= 1.02000e+02, atom= 1223\n", + "Step= 455, Dmax= 1.6e-02 nm, Epot= -6.08363e+04 Fmax= 1.75351e+02, atom= 1223\n", + "Step= 456, Dmax= 1.9e-02 nm, Epot= -6.08409e+04 Fmax= 1.50898e+02, atom= 1223\n", + "Step= 457, Dmax= 2.3e-02 nm, Epot= -6.08416e+04 Fmax= 2.46299e+02, atom= 1223\n", + "Step= 458, Dmax= 2.8e-02 nm, Epot= -6.08464e+04 Fmax= 2.26878e+02, atom= 1223\n", + "Step= 460, Dmax= 1.7e-02 nm, Epot= -6.08549e+04 Fmax= 6.13702e+01, atom= 1223\n", + "Step= 461, Dmax= 2.0e-02 nm, Epot= -6.08577e+04 Fmax= 2.86679e+02, atom= 1223\n", + "Step= 462, Dmax= 2.4e-02 nm, Epot= -6.08675e+04 Fmax= 1.36801e+02, atom= 1223\n", + "Step= 464, Dmax= 1.4e-02 nm, Epot= -6.08718e+04 Fmax= 1.01521e+02, atom= 1223\n", + "Step= 465, Dmax= 1.7e-02 nm, Epot= -6.08744e+04 Fmax= 1.97236e+02, atom= 1223\n", + "Step= 466, Dmax= 2.1e-02 nm, Epot= -6.08796e+04 Fmax= 1.53329e+02, atom= 1223\n", + "Step= 468, Dmax= 1.3e-02 nm, Epot= -6.08847e+04 Fmax= 6.19772e+01, atom= 1223\n", + "Step= 469, Dmax= 1.5e-02 nm, Epot= -6.08891e+04 Fmax= 1.90634e+02, atom= 1223\n", + "Step= 470, Dmax= 1.8e-02 nm, Epot= -6.08948e+04 Fmax= 1.21095e+02, atom= 1223\n", + "Step= 471, Dmax= 2.2e-02 nm, Epot= -6.08957e+04 Fmax= 2.47276e+02, atom= 1223\n", + "Step= 472, Dmax= 2.6e-02 nm, Epot= -6.09016e+04 Fmax= 1.96336e+02, atom= 1223\n", + "Step= 474, Dmax= 1.6e-02 nm, Epot= -6.09080e+04 Fmax= 6.02448e+01, atom= 1223\n", + "Step= 475, Dmax= 1.9e-02 nm, Epot= -6.09096e+04 Fmax= 2.75479e+02, atom= 1223\n", + "Step= 476, Dmax= 2.2e-02 nm, Epot= -6.09199e+04 Fmax= 1.08913e+02, atom= 1223\n", + "Step= 478, Dmax= 1.3e-02 nm, Epot= -6.09237e+04 Fmax= 1.19632e+02, atom= 1223\n", + "Step= 479, Dmax= 1.6e-02 nm, Epot= -6.09268e+04 Fmax= 1.52513e+02, atom= 1223\n", + "Step= 480, Dmax= 1.9e-02 nm, Epot= -6.09299e+04 Fmax= 1.80940e+02, atom= 1223\n", + "Step= 481, Dmax= 2.3e-02 nm, Epot= -6.09323e+04 Fmax= 2.13340e+02, atom= 1223\n", + "Step= 482, Dmax= 2.8e-02 nm, Epot= -6.09336e+04 Fmax= 2.63215e+02, atom= 1223\n", + "Step= 483, Dmax= 3.3e-02 nm, Epot= -6.09343e+04 Fmax= 3.06582e+02, atom= 1223\n", + "Step= 485, Dmax= 2.0e-02 nm, Epot= -6.09489e+04 Fmax= 4.04548e+01, atom= 1223\n", + "Step= 486, Dmax= 2.4e-02 nm, Epot= -6.09537e+04 Fmax= 3.76858e+02, atom= 1223\n", + "Step= 487, Dmax= 2.9e-02 nm, Epot= -6.09692e+04 Fmax= 1.55120e+02, atom= 1223\n", + "Step= 489, Dmax= 1.7e-02 nm, Epot= -6.09732e+04 Fmax= 1.25488e+02, atom= 1223\n", + "Step= 490, Dmax= 2.1e-02 nm, Epot= -6.09748e+04 Fmax= 2.29167e+02, atom= 1223\n", + "Step= 491, Dmax= 2.5e-02 nm, Epot= -6.09798e+04 Fmax= 1.88647e+02, atom= 1223\n", + "Step= 493, Dmax= 1.5e-02 nm, Epot= -6.09860e+04 Fmax= 6.73851e+01, atom= 1223\n", + "Step= 494, Dmax= 1.8e-02 nm, Epot= -6.09887e+04 Fmax= 2.36720e+02, atom= 1223\n", + "Step= 495, Dmax= 2.2e-02 nm, Epot= -6.09961e+04 Fmax= 1.36557e+02, atom= 1223\n", + "Step= 497, Dmax= 1.3e-02 nm, Epot= -6.10005e+04 Fmax= 7.65016e+01, atom= 1223\n", + "Step= 498, Dmax= 1.6e-02 nm, Epot= -6.10031e+04 Fmax= 1.94286e+02, atom= 1223\n", + "Step= 499, Dmax= 1.9e-02 nm, Epot= -6.10091e+04 Fmax= 1.19070e+02, atom= 1223\n", + "Step= 501, Dmax= 1.1e-02 nm, Epot= -6.10134e+04 Fmax= 7.30174e+01, atom= 1223\n", + "Step= 502, Dmax= 1.3e-02 nm, Epot= -6.10168e+04 Fmax= 1.51189e+02, atom= 1223\n", + "Step= 503, Dmax= 1.6e-02 nm, Epot= -6.10214e+04 Fmax= 1.26629e+02, atom= 1223\n", + "Step= 504, Dmax= 1.9e-02 nm, Epot= -6.10226e+04 Fmax= 1.99469e+02, atom= 1223\n", + "Step= 505, Dmax= 2.3e-02 nm, Epot= -6.10264e+04 Fmax= 1.97282e+02, atom= 1223\n", + "Step= 507, Dmax= 1.4e-02 nm, Epot= -6.10345e+04 Fmax= 3.68117e+01, atom= 2326\n", + "Step= 508, Dmax= 1.7e-02 nm, Epot= -6.10375e+04 Fmax= 2.67975e+02, atom= 1223\n", + "Step= 509, Dmax= 2.0e-02 nm, Epot= -6.10507e+04 Fmax= 8.53279e+01, atom= 1223\n", + "Step= 511, Dmax= 1.2e-02 nm, Epot= -6.10542e+04 Fmax= 1.17067e+02, atom= 1223\n", + "Step= 512, Dmax= 1.4e-02 nm, Epot= -6.10576e+04 Fmax= 1.24958e+02, atom= 1223\n", + "Step= 513, Dmax= 1.7e-02 nm, Epot= -6.10595e+04 Fmax= 1.74918e+02, atom= 1223\n", + "Step= 514, Dmax= 2.1e-02 nm, Epot= -6.10629e+04 Fmax= 1.76175e+02, atom= 1223\n", + "Step= 516, Dmax= 1.2e-02 nm, Epot= -6.10707e+04 Fmax= 3.64384e+01, atom= 1223\n", + "Step= 517, Dmax= 1.5e-02 nm, Epot= -6.10747e+04 Fmax= 2.13923e+02, atom= 1223\n", + "Step= 518, Dmax= 1.8e-02 nm, Epot= -6.10846e+04 Fmax= 1.01816e+02, atom= 1223\n", + "Step= 520, Dmax= 1.1e-02 nm, Epot= -6.10887e+04 Fmax= 8.20037e+01, atom= 3536\n", + "Step= 521, Dmax= 1.3e-02 nm, Epot= -6.10910e+04 Fmax= 1.41798e+02, atom= 3536\n", + "Step= 522, Dmax= 1.6e-02 nm, Epot= -6.10953e+04 Fmax= 1.25890e+02, atom= 3536\n", + "Step= 523, Dmax= 1.9e-02 nm, Epot= -6.10957e+04 Fmax= 1.95616e+02, atom= 3536\n", + "Step= 524, Dmax= 2.2e-02 nm, Epot= -6.10998e+04 Fmax= 1.90703e+02, atom= 3536\n", + "Step= 526, Dmax= 1.3e-02 nm, Epot= -6.11084e+04 Fmax= 4.56537e+01, atom= 3536\n", + "Step= 527, Dmax= 1.6e-02 nm, Epot= -6.11114e+04 Fmax= 2.35867e+02, atom= 3536\n", + "Step= 528, Dmax= 1.9e-02 nm, Epot= -6.11206e+04 Fmax= 1.05585e+02, atom= 3536\n", + "Step= 530, Dmax= 1.2e-02 nm, Epot= -6.11243e+04 Fmax= 9.42027e+01, atom= 3536\n", + "Step= 531, Dmax= 1.4e-02 nm, Epot= -6.11271e+04 Fmax= 1.46164e+02, atom= 3536\n", + "Step= 532, Dmax= 1.7e-02 nm, Epot= -6.11308e+04 Fmax= 1.41635e+02, atom= 3536\n", + "Step= 533, Dmax= 2.0e-02 nm, Epot= -6.11321e+04 Fmax= 2.03785e+02, atom= 3536\n", + "Step= 534, Dmax= 2.4e-02 nm, Epot= -6.11353e+04 Fmax= 2.11627e+02, atom= 3536\n", + "Step= 536, Dmax= 1.4e-02 nm, Epot= -6.11433e+04 Fmax= 4.28999e+01, atom= 3536\n", + "Step= 537, Dmax= 1.7e-02 nm, Epot= -6.11476e+04 Fmax= 2.60986e+02, atom= 3536\n", + "Step= 538, Dmax= 2.1e-02 nm, Epot= -6.11565e+04 Fmax= 1.08001e+02, atom= 3536\n", + "Step= 540, Dmax= 1.2e-02 nm, Epot= -6.11600e+04 Fmax= 1.07247e+02, atom= 3536\n", + "Step= 541, Dmax= 1.5e-02 nm, Epot= -6.11628e+04 Fmax= 1.50989e+02, atom= 3536\n", + "Step= 542, Dmax= 1.8e-02 nm, Epot= -6.11661e+04 Fmax= 1.58614e+02, atom= 3536\n", + "Step= 543, Dmax= 2.2e-02 nm, Epot= -6.11676e+04 Fmax= 2.12372e+02, atom= 3536\n", + "Step= 544, Dmax= 2.6e-02 nm, Epot= -6.11702e+04 Fmax= 2.34395e+02, atom= 3536\n", + "Step= 546, Dmax= 1.5e-02 nm, Epot= -6.11784e+04 Fmax= 3.97968e+01, atom= 3536\n", + "Step= 547, Dmax= 1.9e-02 nm, Epot= -6.11834e+04 Fmax= 2.88808e+02, atom= 3536\n", + "Step= 548, Dmax= 2.2e-02 nm, Epot= -6.11931e+04 Fmax= 1.10823e+02, atom= 3536\n", + "Step= 550, Dmax= 1.3e-02 nm, Epot= -6.11964e+04 Fmax= 1.21323e+02, atom= 3536\n", + "Step= 551, Dmax= 1.6e-02 nm, Epot= -6.11991e+04 Fmax= 1.56086e+02, atom= 3536\n", + "Step= 552, Dmax= 1.9e-02 nm, Epot= -6.12021e+04 Fmax= 1.77007e+02, atom= 3536\n", + "Step= 553, Dmax= 2.3e-02 nm, Epot= -6.12037e+04 Fmax= 2.21460e+02, atom= 3536\n", + "Step= 554, Dmax= 2.8e-02 nm, Epot= -6.12055e+04 Fmax= 2.59053e+02, atom= 3536\n", + "Step= 556, Dmax= 1.7e-02 nm, Epot= -6.12147e+04 Fmax= 3.63356e+01, atom= 3536\n", + "Step= 557, Dmax= 2.0e-02 nm, Epot= -6.12201e+04 Fmax= 3.20579e+02, atom= 3536\n", + "Step= 558, Dmax= 2.4e-02 nm, Epot= -6.12315e+04 Fmax= 1.14052e+02, atom= 3536\n", + "Step= 560, Dmax= 1.4e-02 nm, Epot= -6.12346e+04 Fmax= 1.36861e+02, atom= 3536\n", + "Step= 561, Dmax= 1.7e-02 nm, Epot= -6.12374e+04 Fmax= 1.61623e+02, atom= 3536\n", + "Step= 562, Dmax= 2.1e-02 nm, Epot= -6.12398e+04 Fmax= 1.96946e+02, atom= 3536\n", + "Step= 563, Dmax= 2.5e-02 nm, Epot= -6.12415e+04 Fmax= 2.30953e+02, atom= 3536\n", + "Step= 564, Dmax= 3.0e-02 nm, Epot= -6.12423e+04 Fmax= 2.85884e+02, atom= 3536\n", + "Step= 566, Dmax= 1.8e-02 nm, Epot= -6.12531e+04 Fmax= 3.24288e+01, atom= 3536\n", + "Step= 567, Dmax= 2.1e-02 nm, Epot= -6.12590e+04 Fmax= 3.56015e+02, atom= 3536\n", + "Step= 568, Dmax= 2.6e-02 nm, Epot= -6.12726e+04 Fmax= 1.30569e+02, atom= 3535\n", + "Step= 570, Dmax= 1.5e-02 nm, Epot= -6.12759e+04 Fmax= 1.28331e+02, atom= 3536\n", + "Step= 571, Dmax= 1.9e-02 nm, Epot= -6.12777e+04 Fmax= 1.91110e+02, atom= 3536\n", + "Step= 572, Dmax= 2.2e-02 nm, Epot= -6.12810e+04 Fmax= 1.93296e+02, atom= 3536\n", + "Step= 574, Dmax= 1.3e-02 nm, Epot= -6.12870e+04 Fmax= 4.14069e+01, atom= 3536\n", + "Step= 575, Dmax= 1.6e-02 nm, Epot= -6.12918e+04 Fmax= 2.40806e+02, atom= 3536\n", + "Step= 576, Dmax= 1.9e-02 nm, Epot= -6.12992e+04 Fmax= 9.95260e+01, atom= 3536\n", + "Step= 578, Dmax= 1.2e-02 nm, Epot= -6.13025e+04 Fmax= 1.00033e+02, atom= 3536\n", + "Step= 579, Dmax= 1.4e-02 nm, Epot= -6.13053e+04 Fmax= 1.38688e+02, atom= 3536\n", + "Step= 580, Dmax= 1.7e-02 nm, Epot= -6.13084e+04 Fmax= 1.48428e+02, atom= 3536\n", + "Step= 581, Dmax= 2.0e-02 nm, Epot= -6.13101e+04 Fmax= 1.94908e+02, atom= 3536\n", + "Step= 582, Dmax= 2.4e-02 nm, Epot= -6.13125e+04 Fmax= 2.19067e+02, atom= 3536\n", + "Step= 584, Dmax= 1.4e-02 nm, Epot= -6.13201e+04 Fmax= 3.48821e+01, atom= 3536\n", + "Step= 585, Dmax= 1.7e-02 nm, Epot= -6.13257e+04 Fmax= 2.71266e+02, atom= 3536\n", + "Step= 586, Dmax= 2.1e-02 nm, Epot= -6.13351e+04 Fmax= 1.01484e+02, atom= 3535\n", + "Step= 588, Dmax= 1.2e-02 nm, Epot= -6.13383e+04 Fmax= 1.12499e+02, atom= 3536\n", + "Step= 589, Dmax= 1.5e-02 nm, Epot= -6.13410e+04 Fmax= 1.44481e+02, atom= 3536\n", + "Step= 590, Dmax= 1.8e-02 nm, Epot= -6.13438e+04 Fmax= 1.64689e+02, atom= 3536\n", + "Step= 591, Dmax= 2.1e-02 nm, Epot= -6.13454e+04 Fmax= 2.04446e+02, atom= 3536\n", + "Step= 592, Dmax= 2.6e-02 nm, Epot= -6.13470e+04 Fmax= 2.40872e+02, atom= 3536\n", + "Step= 594, Dmax= 1.5e-02 nm, Epot= -6.13561e+04 Fmax= 3.26409e+01, atom= 3536\n", + "Step= 595, Dmax= 1.9e-02 nm, Epot= -6.13617e+04 Fmax= 2.99428e+02, atom= 3536\n", + "Step= 596, Dmax= 2.2e-02 nm, Epot= -6.13730e+04 Fmax= 1.16821e+02, atom= 3535\n", + "Step= 598, Dmax= 1.3e-02 nm, Epot= -6.13765e+04 Fmax= 1.02805e+02, atom= 3536\n", + "Step= 599, Dmax= 1.6e-02 nm, Epot= -6.13782e+04 Fmax= 1.72226e+02, atom= 3536\n", + "Step= 600, Dmax= 1.9e-02 nm, Epot= -6.13820e+04 Fmax= 1.59228e+02, atom= 3536\n", + "Step= 602, Dmax= 1.2e-02 nm, Epot= -6.13872e+04 Fmax= 4.27717e+01, atom= 3536\n", + "Step= 603, Dmax= 1.4e-02 nm, Epot= -6.13915e+04 Fmax= 1.99919e+02, atom= 3536\n", + "Step= 604, Dmax= 1.7e-02 nm, Epot= -6.13979e+04 Fmax= 9.18379e+01, atom= 3536\n", + "Step= 606, Dmax= 1.0e-02 nm, Epot= -6.14012e+04 Fmax= 8.02773e+01, atom= 3536\n", + "Step= 607, Dmax= 1.2e-02 nm, Epot= -6.14041e+04 Fmax= 1.25358e+02, atom= 3536\n", + "Step= 608, Dmax= 1.4e-02 nm, Epot= -6.14075e+04 Fmax= 1.22421e+02, atom= 3536\n", + "Step= 609, Dmax= 1.7e-02 nm, Epot= -6.14092e+04 Fmax= 1.76739e+02, atom= 1040\n", + "Step= 610, Dmax= 2.1e-02 nm, Epot= -6.14124e+04 Fmax= 1.79814e+02, atom= 1040\n", + "Step= 612, Dmax= 1.2e-02 nm, Epot= -6.14186e+04 Fmax= 3.79408e+01, atom= 3536\n", + "Step= 613, Dmax= 1.5e-02 nm, Epot= -6.14233e+04 Fmax= 2.24755e+02, atom= 3536\n", + "Step= 614, Dmax= 1.8e-02 nm, Epot= -6.14311e+04 Fmax= 9.76453e+01, atom= 3535\n", + "Step= 616, Dmax= 1.1e-02 nm, Epot= -6.14345e+04 Fmax= 8.28804e+01, atom= 3536\n", + "Step= 617, Dmax= 1.3e-02 nm, Epot= -6.14371e+04 Fmax= 1.39041e+02, atom= 1040\n", + "Step= 618, Dmax= 1.5e-02 nm, Epot= -6.14408e+04 Fmax= 1.27000e+02, atom= 1040\n", + "Step= 619, Dmax= 1.8e-02 nm, Epot= -6.14418e+04 Fmax= 1.95549e+02, atom= 1040\n", + "Step= 620, Dmax= 2.2e-02 nm, Epot= -6.14455e+04 Fmax= 1.87765e+02, atom= 1040\n", + "Step= 622, Dmax= 1.3e-02 nm, Epot= -6.14524e+04 Fmax= 4.56862e+01, atom= 3536\n", + "Step= 623, Dmax= 1.6e-02 nm, Epot= -6.14549e+04 Fmax= 2.36901e+02, atom= 3536\n", + "Step= 624, Dmax= 1.9e-02 nm, Epot= -6.14635e+04 Fmax= 1.11614e+02, atom= 3535\n", + "Step= 626, Dmax= 1.2e-02 nm, Epot= -6.14672e+04 Fmax= 8.07026e+01, atom= 3536\n", + "Step= 627, Dmax= 1.4e-02 nm, Epot= -6.14694e+04 Fmax= 1.59835e+02, atom= 3535\n", + "Step= 628, Dmax= 1.7e-02 nm, Epot= -6.14738e+04 Fmax= 1.25099e+02, atom= 1040\n", + "Step= 630, Dmax= 9.9e-03 nm, Epot= -6.14782e+04 Fmax= 4.88771e+01, atom= 1040\n", + "Step= 631, Dmax= 1.2e-02 nm, Epot= -6.14820e+04 Fmax= 1.57882e+02, atom= 1040\n", + "Step= 632, Dmax= 1.4e-02 nm, Epot= -6.14870e+04 Fmax= 9.52265e+01, atom= 3535\n", + "Step= 633, Dmax= 1.7e-02 nm, Epot= -6.14876e+04 Fmax= 2.02487e+02, atom= 3535\n", + "Step= 634, Dmax= 2.1e-02 nm, Epot= -6.14928e+04 Fmax= 1.59548e+02, atom= 3535\n", + "Step= 636, Dmax= 1.2e-02 nm, Epot= -6.14985e+04 Fmax= 5.32573e+01, atom= 1040\n", + "Step= 637, Dmax= 1.5e-02 nm, Epot= -6.15012e+04 Fmax= 2.01872e+02, atom= 1040\n", + "Step= 638, Dmax= 1.8e-02 nm, Epot= -6.15081e+04 Fmax= 1.09783e+02, atom= 3535\n", + "Step= 640, Dmax= 1.1e-02 nm, Epot= -6.15119e+04 Fmax= 7.39377e+01, atom= 3535\n", + "Step= 641, Dmax= 1.3e-02 nm, Epot= -6.15145e+04 Fmax= 1.46850e+02, atom= 3535\n", + "Step= 642, Dmax= 1.5e-02 nm, Epot= -6.15186e+04 Fmax= 1.24426e+02, atom= 3535\n", + "Step= 643, Dmax= 1.8e-02 nm, Epot= -6.15197e+04 Fmax= 1.94596e+02, atom= 3535\n", + "Step= 644, Dmax= 2.2e-02 nm, Epot= -6.15230e+04 Fmax= 1.94441e+02, atom= 3535\n", + "Step= 646, Dmax= 1.3e-02 nm, Epot= -6.15306e+04 Fmax= 3.85532e+01, atom= 3152\n", + "Step= 647, Dmax= 1.6e-02 nm, Epot= -6.15364e+04 Fmax= 2.25046e+02, atom= 3535\n", + "Step= 648, Dmax= 1.9e-02 nm, Epot= -6.15440e+04 Fmax= 1.18780e+02, atom= 3535\n", + "Step= 650, Dmax= 1.1e-02 nm, Epot= -6.15479e+04 Fmax= 7.42152e+01, atom= 3535\n", + "Step= 651, Dmax= 1.4e-02 nm, Epot= -6.15502e+04 Fmax= 1.63515e+02, atom= 3535\n", + "Step= 652, Dmax= 1.7e-02 nm, Epot= -6.15549e+04 Fmax= 1.27170e+02, atom= 3535\n", + "Step= 653, Dmax= 2.0e-02 nm, Epot= -6.15549e+04 Fmax= 2.15525e+02, atom= 3535\n", + "Step= 654, Dmax= 2.4e-02 nm, Epot= -6.15589e+04 Fmax= 2.02478e+02, atom= 3535\n", + "Step= 656, Dmax= 1.4e-02 nm, Epot= -6.15670e+04 Fmax= 4.80192e+01, atom= 3152\n", + "Step= 657, Dmax= 1.7e-02 nm, Epot= -6.15703e+04 Fmax= 2.35520e+02, atom= 3535\n", + "Step= 658, Dmax= 2.1e-02 nm, Epot= -6.15783e+04 Fmax= 1.31697e+02, atom= 3535\n", + "Step= 660, Dmax= 1.2e-02 nm, Epot= -6.15824e+04 Fmax= 7.52233e+01, atom= 3535\n", + "Step= 661, Dmax= 1.5e-02 nm, Epot= -6.15840e+04 Fmax= 1.82022e+02, atom= 3535\n", + "Step= 662, Dmax= 1.8e-02 nm, Epot= -6.15894e+04 Fmax= 1.31556e+02, atom= 3535\n", + "Step= 664, Dmax= 1.1e-02 nm, Epot= -6.15939e+04 Fmax= 5.10321e+01, atom= 3152\n", + "Step= 665, Dmax= 1.3e-02 nm, Epot= -6.15972e+04 Fmax= 1.74469e+02, atom= 3535\n", + "Step= 666, Dmax= 1.5e-02 nm, Epot= -6.16031e+04 Fmax= 9.24820e+01, atom= 3535\n", + "Step= 668, Dmax= 9.2e-03 nm, Epot= -6.16065e+04 Fmax= 6.65004e+01, atom= 3535\n", + "Step= 669, Dmax= 1.1e-02 nm, Epot= -6.16097e+04 Fmax= 1.22253e+02, atom= 3535\n", + "Step= 670, Dmax= 1.3e-02 nm, Epot= -6.16133e+04 Fmax= 1.12178e+02, atom= 3535\n", + "Step= 671, Dmax= 1.6e-02 nm, Epot= -6.16153e+04 Fmax= 1.61177e+02, atom= 3535\n", + "Step= 672, Dmax= 1.9e-02 nm, Epot= -6.16182e+04 Fmax= 1.75494e+02, atom= 3535\n", + "Step= 673, Dmax= 2.3e-02 nm, Epot= -6.16192e+04 Fmax= 2.19201e+02, atom= 3535\n", + "Step= 674, Dmax= 2.8e-02 nm, Epot= -6.16196e+04 Fmax= 2.65133e+02, atom= 3535\n", + "Step= 675, Dmax= 3.3e-02 nm, Epot= -6.16197e+04 Fmax= 3.02379e+02, atom= 3535\n", + "Step= 677, Dmax= 2.0e-02 nm, Epot= -6.16353e+04 Fmax= 5.31556e+01, atom= 1039\n", + "Step= 679, Dmax= 1.2e-02 nm, Epot= -6.16397e+04 Fmax= 1.29421e+02, atom= 1040\n", + "Step= 680, Dmax= 1.4e-02 nm, Epot= -6.16433e+04 Fmax= 1.18995e+02, atom= 1040\n", + "Step= 681, Dmax= 1.7e-02 nm, Epot= -6.16449e+04 Fmax= 1.73260e+02, atom= 1040\n", + "Step= 682, Dmax= 2.1e-02 nm, Epot= -6.16476e+04 Fmax= 1.83415e+02, atom= 3535\n", + "Step= 684, Dmax= 1.2e-02 nm, Epot= -6.16548e+04 Fmax= 3.27409e+01, atom= 3152\n", + "Step= 685, Dmax= 1.5e-02 nm, Epot= -6.16621e+04 Fmax= 2.04349e+02, atom= 3535\n", + "Step= 686, Dmax= 1.8e-02 nm, Epot= -6.16687e+04 Fmax= 1.11196e+02, atom= 3535\n", + "Step= 688, Dmax= 1.1e-02 nm, Epot= -6.16724e+04 Fmax= 6.89311e+01, atom= 3535\n", + "Step= 689, Dmax= 1.3e-02 nm, Epot= -6.16748e+04 Fmax= 1.49800e+02, atom= 3535\n", + "Step= 690, Dmax= 1.5e-02 nm, Epot= -6.16790e+04 Fmax= 1.19317e+02, atom= 3535\n", + "Step= 691, Dmax= 1.8e-02 nm, Epot= -6.16796e+04 Fmax= 1.96283e+02, atom= 3535\n", + "Step= 692, Dmax= 2.2e-02 nm, Epot= -6.16831e+04 Fmax= 1.90789e+02, atom= 3535\n", + "Step= 694, Dmax= 1.3e-02 nm, Epot= -6.16906e+04 Fmax= 4.29290e+01, atom= 3152\n", + "Step= 695, Dmax= 1.6e-02 nm, Epot= -6.16950e+04 Fmax= 2.15578e+02, atom= 3152\n", + "Step= 696, Dmax= 1.9e-02 nm, Epot= -6.17018e+04 Fmax= 1.18125e+02, atom= 3535\n", + "Step= 698, Dmax= 1.1e-02 nm, Epot= -6.17055e+04 Fmax= 7.49041e+01, atom= 3535\n", + "Step= 699, Dmax= 1.4e-02 nm, Epot= -6.17074e+04 Fmax= 1.60538e+02, atom= 3535\n", + "Step= 700, Dmax= 1.6e-02 nm, Epot= -6.17118e+04 Fmax= 1.28790e+02, atom= 3535\n", + "Step= 702, Dmax= 9.9e-03 nm, Epot= -6.17163e+04 Fmax= 4.33085e+01, atom= 3152\n", + "Step= 703, Dmax= 1.2e-02 nm, Epot= -6.17206e+04 Fmax= 1.55624e+02, atom= 3535\n", + "Step= 704, Dmax= 1.4e-02 nm, Epot= -6.17256e+04 Fmax= 9.05495e+01, atom= 3535\n", + "Step= 706, Dmax= 8.5e-03 nm, Epot= -6.17289e+04 Fmax= 5.71328e+01, atom= 3535\n", + "Step= 707, Dmax= 1.0e-02 nm, Epot= -6.17322e+04 Fmax= 1.16949e+02, atom= 3535\n", + "Step= 708, Dmax= 1.2e-02 nm, Epot= -6.17359e+04 Fmax= 1.00195e+02, atom= 3535\n", + "Step= 709, Dmax= 1.5e-02 nm, Epot= -6.17378e+04 Fmax= 1.51963e+02, atom= 3535\n", + "Step= 710, Dmax= 1.8e-02 nm, Epot= -6.17408e+04 Fmax= 1.59449e+02, atom= 3535\n", + "Step= 711, Dmax= 2.1e-02 nm, Epot= -6.17417e+04 Fmax= 2.04817e+02, atom= 3535\n", + "Step= 712, Dmax= 2.6e-02 nm, Epot= -6.17427e+04 Fmax= 2.43150e+02, atom= 3535\n", + "Step= 714, Dmax= 1.5e-02 nm, Epot= -6.17536e+04 Fmax= 3.42329e+01, atom= 4321\n", + "Step= 715, Dmax= 1.8e-02 nm, Epot= -6.17636e+04 Fmax= 2.31897e+02, atom= 3152\n", + "Step= 716, Dmax= 2.2e-02 nm, Epot= -6.17686e+04 Fmax= 1.42026e+02, atom= 3535\n", + "Step= 718, Dmax= 1.3e-02 nm, Epot= -6.17727e+04 Fmax= 8.02666e+01, atom= 3152\n", + "Step= 719, Dmax= 1.6e-02 nm, Epot= -6.17736e+04 Fmax= 1.90428e+02, atom= 3152\n", + "Step= 720, Dmax= 1.9e-02 nm, Epot= -6.17787e+04 Fmax= 1.39559e+02, atom= 3152\n", + "Step= 722, Dmax= 1.1e-02 nm, Epot= -6.17833e+04 Fmax= 6.06141e+01, atom= 3152\n", + "Step= 723, Dmax= 1.4e-02 nm, Epot= -6.17858e+04 Fmax= 1.69710e+02, atom= 3152\n", + "Step= 724, Dmax= 1.6e-02 nm, Epot= -6.17906e+04 Fmax= 1.12501e+02, atom= 3152\n", + "Step= 726, Dmax= 9.9e-03 nm, Epot= -6.17943e+04 Fmax= 5.36911e+01, atom= 3535\n", + "Step= 727, Dmax= 1.2e-02 nm, Epot= -6.17967e+04 Fmax= 1.49719e+02, atom= 3535\n", + "Step= 728, Dmax= 1.4e-02 nm, Epot= -6.18015e+04 Fmax= 1.01397e+02, atom= 3535\n", + "Step= 729, Dmax= 1.7e-02 nm, Epot= -6.18016e+04 Fmax= 1.90520e+02, atom= 3535\n", + "Step= 730, Dmax= 2.0e-02 nm, Epot= -6.18058e+04 Fmax= 1.67668e+02, atom= 3535\n", + "Step= 732, Dmax= 1.2e-02 nm, Epot= -6.18119e+04 Fmax= 4.75691e+01, atom= 3152\n", + "Step= 733, Dmax= 1.5e-02 nm, Epot= -6.18147e+04 Fmax= 1.96121e+02, atom= 3152\n", + "Step= 734, Dmax= 1.8e-02 nm, Epot= -6.18208e+04 Fmax= 1.07648e+02, atom= 3152\n", + "Step= 736, Dmax= 1.1e-02 nm, Epot= -6.18243e+04 Fmax= 7.27536e+01, atom= 3535\n", + "Step= 737, Dmax= 1.3e-02 nm, Epot= -6.18262e+04 Fmax= 1.44440e+02, atom= 3535\n", + "Step= 738, Dmax= 1.5e-02 nm, Epot= -6.18300e+04 Fmax= 1.23070e+02, atom= 3535\n", + "Step= 739, Dmax= 1.8e-02 nm, Epot= -6.18303e+04 Fmax= 1.90369e+02, atom= 3535\n", + "Step= 740, Dmax= 2.2e-02 nm, Epot= -6.18331e+04 Fmax= 1.93885e+02, atom= 3535\n", + "Step= 742, Dmax= 1.3e-02 nm, Epot= -6.18408e+04 Fmax= 3.97379e+01, atom= 3152\n", + "Step= 743, Dmax= 1.6e-02 nm, Epot= -6.18453e+04 Fmax= 2.14565e+02, atom= 3152\n", + "Step= 744, Dmax= 1.9e-02 nm, Epot= -6.18517e+04 Fmax= 1.10914e+02, atom= 3535\n", + "Step= 746, Dmax= 1.1e-02 nm, Epot= -6.18550e+04 Fmax= 8.17804e+01, atom= 3152\n", + "Step= 747, Dmax= 1.4e-02 nm, Epot= -6.18565e+04 Fmax= 1.51966e+02, atom= 3152\n", + "Step= 748, Dmax= 1.6e-02 nm, Epot= -6.18602e+04 Fmax= 1.31997e+02, atom= 3535\n", + "Step= 750, Dmax= 9.9e-03 nm, Epot= -6.18648e+04 Fmax= 4.06369e+01, atom= 3152\n", + "Step= 751, Dmax= 1.2e-02 nm, Epot= -6.18686e+04 Fmax= 1.55739e+02, atom= 3152\n", + "Step= 752, Dmax= 1.4e-02 nm, Epot= -6.18733e+04 Fmax= 8.78158e+01, atom= 3152\n", + "Step= 754, Dmax= 8.5e-03 nm, Epot= -6.18764e+04 Fmax= 5.63439e+01, atom= 3535\n", + "Step= 755, Dmax= 1.0e-02 nm, Epot= -6.18791e+04 Fmax= 1.17904e+02, atom= 3152\n", + "Step= 756, Dmax= 1.2e-02 nm, Epot= -6.18825e+04 Fmax= 9.56329e+01, atom= 3535\n", + "Step= 757, Dmax= 1.5e-02 nm, Epot= -6.18836e+04 Fmax= 1.54804e+02, atom= 3535\n", + "Step= 758, Dmax= 1.8e-02 nm, Epot= -6.18867e+04 Fmax= 1.53237e+02, atom= 3535\n", + "Step= 760, Dmax= 1.1e-02 nm, Epot= -6.18922e+04 Fmax= 3.31460e+01, atom= 3152\n", + "Step= 761, Dmax= 1.3e-02 nm, Epot= -6.18975e+04 Fmax= 1.73636e+02, atom= 3152\n", + "Step= 762, Dmax= 1.5e-02 nm, Epot= -6.19028e+04 Fmax= 8.76914e+01, atom= 3152\n", + "Step= 764, Dmax= 9.2e-03 nm, Epot= -6.19058e+04 Fmax= 6.73964e+01, atom= 3152\n", + "Step= 765, Dmax= 1.1e-02 nm, Epot= -6.19080e+04 Fmax= 1.20765e+02, atom= 3152\n", + "Step= 766, Dmax= 1.3e-02 nm, Epot= -6.19113e+04 Fmax= 1.05827e+02, atom= 3152\n", + "Step= 767, Dmax= 1.6e-02 nm, Epot= -6.19121e+04 Fmax= 1.64467e+02, atom= 3152\n", + "Step= 768, Dmax= 1.9e-02 nm, Epot= -6.19149e+04 Fmax= 1.64561e+02, atom= 3535\n", + "Step= 770, Dmax= 1.1e-02 nm, Epot= -6.19211e+04 Fmax= 3.64448e+01, atom= 3152\n", + "Step= 771, Dmax= 1.4e-02 nm, Epot= -6.19256e+04 Fmax= 1.85661e+02, atom= 3152\n", + "Step= 772, Dmax= 1.6e-02 nm, Epot= -6.19312e+04 Fmax= 9.48668e+01, atom= 3152\n", + "Step= 774, Dmax= 9.8e-03 nm, Epot= -6.19342e+04 Fmax= 7.16065e+01, atom= 3152\n", + "Step= 775, Dmax= 1.2e-02 nm, Epot= -6.19363e+04 Fmax= 1.30276e+02, atom= 3152\n", + "Step= 776, Dmax= 1.4e-02 nm, Epot= -6.19396e+04 Fmax= 1.12993e+02, atom= 3152\n", + "Step= 777, Dmax= 1.7e-02 nm, Epot= -6.19399e+04 Fmax= 1.76969e+02, atom= 3152\n", + "Step= 778, Dmax= 2.0e-02 nm, Epot= -6.19428e+04 Fmax= 1.76224e+02, atom= 3152\n", + "Step= 780, Dmax= 1.2e-02 nm, Epot= -6.19497e+04 Fmax= 3.93834e+01, atom= 3152\n", + "Step= 781, Dmax= 1.5e-02 nm, Epot= -6.19534e+04 Fmax= 2.00393e+02, atom= 3152\n", + "Step= 782, Dmax= 1.8e-02 nm, Epot= -6.19595e+04 Fmax= 1.01110e+02, atom= 3152\n", + "Step= 784, Dmax= 1.1e-02 nm, Epot= -6.19627e+04 Fmax= 7.74010e+01, atom= 3152\n", + "Step= 785, Dmax= 1.3e-02 nm, Epot= -6.19644e+04 Fmax= 1.39127e+02, atom= 3152\n", + "Step= 786, Dmax= 1.5e-02 nm, Epot= -6.19678e+04 Fmax= 1.22153e+02, atom= 3152\n", + "Step= 788, Dmax= 9.1e-03 nm, Epot= -6.19720e+04 Fmax= 3.89169e+01, atom= 4122\n", + "Step= 789, Dmax= 1.1e-02 nm, Epot= -6.19761e+04 Fmax= 1.36355e+02, atom= 3152\n", + "Step= 790, Dmax= 1.3e-02 nm, Epot= -6.19800e+04 Fmax= 8.85624e+01, atom= 3152\n", + "Step= 791, Dmax= 1.6e-02 nm, Epot= -6.19801e+04 Fmax= 1.86158e+02, atom= 3152\n", + "Step= 792, Dmax= 1.9e-02 nm, Epot= -6.19849e+04 Fmax= 1.38396e+02, atom= 3152\n", + "Step= 794, Dmax= 1.1e-02 nm, Epot= -6.19895e+04 Fmax= 5.09696e+01, atom= 1040\n", + "Step= 795, Dmax= 1.4e-02 nm, Epot= -6.19897e+04 Fmax= 1.86002e+02, atom= 3152\n", + "Step= 796, Dmax= 1.6e-02 nm, Epot= -6.19966e+04 Fmax= 1.01536e+02, atom= 3535\n", + "Step= 798, Dmax= 9.8e-03 nm, Epot= -6.20000e+04 Fmax= 6.64572e+01, atom= 3152\n", + "Step= 799, Dmax= 1.2e-02 nm, Epot= -6.20016e+04 Fmax= 1.33691e+02, atom= 3152\n", + "Step= 800, Dmax= 1.4e-02 nm, Epot= -6.20052e+04 Fmax= 1.08370e+02, atom= 3152\n", + "Step= 802, Dmax= 8.5e-03 nm, Epot= -6.20089e+04 Fmax= 3.70154e+01, atom= 1040\n", + "Step= 803, Dmax= 1.0e-02 nm, Epot= -6.20119e+04 Fmax= 1.35100e+02, atom= 1040\n", + "Step= 804, Dmax= 1.2e-02 nm, Epot= -6.20164e+04 Fmax= 7.73837e+01, atom= 3535\n", + "Step= 806, Dmax= 7.3e-03 nm, Epot= -6.20193e+04 Fmax= 4.72407e+01, atom= 3152\n", + "Step= 807, Dmax= 8.8e-03 nm, Epot= -6.20219e+04 Fmax= 1.05023e+02, atom= 1040\n", + "Step= 808, Dmax= 1.1e-02 nm, Epot= -6.20252e+04 Fmax= 7.44326e+01, atom= 3152\n", + "Step= 809, Dmax= 1.3e-02 nm, Epot= -6.20261e+04 Fmax= 1.44141e+02, atom= 3152\n", + "Step= 810, Dmax= 1.5e-02 nm, Epot= -6.20299e+04 Fmax= 1.16531e+02, atom= 3152\n", + "Step= 812, Dmax= 9.1e-03 nm, Epot= -6.20341e+04 Fmax= 4.05647e+01, atom= 1040\n", + "Step= 813, Dmax= 1.1e-02 nm, Epot= -6.20362e+04 Fmax= 1.44984e+02, atom= 1040\n", + "Step= 814, Dmax= 1.3e-02 nm, Epot= -6.20412e+04 Fmax= 8.27354e+01, atom= 1040\n", + "Step= 816, Dmax= 7.9e-03 nm, Epot= -6.20442e+04 Fmax= 5.09708e+01, atom= 1040\n", + "Step= 817, Dmax= 9.5e-03 nm, Epot= -6.20462e+04 Fmax= 1.13030e+02, atom= 1040\n", + "Step= 818, Dmax= 1.1e-02 nm, Epot= -6.20498e+04 Fmax= 7.92451e+01, atom= 1040\n", + "Step= 820, Dmax= 6.8e-03 nm, Epot= -6.20529e+04 Fmax= 3.87388e+01, atom= 1040\n", + "Step= 821, Dmax= 8.2e-03 nm, Epot= -6.20556e+04 Fmax= 9.87226e+01, atom= 1040\n", + "Step= 822, Dmax= 9.8e-03 nm, Epot= -6.20590e+04 Fmax= 7.10804e+01, atom= 1040\n", + "Step= 823, Dmax= 1.2e-02 nm, Epot= -6.20598e+04 Fmax= 1.28394e+02, atom= 1040\n", + "Step= 824, Dmax= 1.4e-02 nm, Epot= -6.20629e+04 Fmax= 1.15790e+02, atom= 1040\n", + "Step= 826, Dmax= 8.5e-03 nm, Epot= -6.20679e+04 Fmax= 2.99533e+01, atom= 3152\n", + "Step= 827, Dmax= 1.0e-02 nm, Epot= -6.20707e+04 Fmax= 1.38865e+02, atom= 4937\n", + "Step= 828, Dmax= 1.2e-02 nm, Epot= -6.20765e+04 Fmax= 7.09483e+01, atom= 4937\n", + "Step= 830, Dmax= 7.3e-03 nm, Epot= -6.20792e+04 Fmax= 5.78147e+01, atom= 4937\n", + "Step= 831, Dmax= 8.8e-03 nm, Epot= -6.20813e+04 Fmax= 9.70556e+01, atom= 4937\n", + "Step= 832, Dmax= 1.1e-02 nm, Epot= -6.20842e+04 Fmax= 8.95919e+01, atom= 4937\n", + "Step= 833, Dmax= 1.3e-02 nm, Epot= -6.20856e+04 Fmax= 1.33092e+02, atom= 4937\n", + "Step= 834, Dmax= 1.5e-02 nm, Epot= -6.20881e+04 Fmax= 1.36257e+02, atom= 4937\n", + "Step= 835, Dmax= 1.8e-02 nm, Epot= -6.20887e+04 Fmax= 1.83325e+02, atom= 4937\n", + "Step= 836, Dmax= 2.2e-02 nm, Epot= -6.20901e+04 Fmax= 2.04424e+02, atom= 4937\n", + "Step= 838, Dmax= 1.3e-02 nm, Epot= -6.20986e+04 Fmax= 2.09576e+01, atom= 4957\n", + "Step= 839, Dmax= 1.6e-02 nm, Epot= -6.21079e+04 Fmax= 2.04645e+02, atom= 4937\n", + "Step= 840, Dmax= 1.9e-02 nm, Epot= -6.21149e+04 Fmax= 1.09620e+02, atom= 4937\n", + "Step= 842, Dmax= 1.1e-02 nm, Epot= -6.21180e+04 Fmax= 9.83847e+01, atom= 4937\n", + "Step= 843, Dmax= 1.4e-02 nm, Epot= -6.21195e+04 Fmax= 1.38212e+02, atom= 4937\n", + "Step= 844, Dmax= 1.6e-02 nm, Epot= -6.21216e+04 Fmax= 1.52302e+02, atom= 4937\n", + "Step= 845, Dmax= 2.0e-02 nm, Epot= -6.21227e+04 Fmax= 1.89961e+02, atom= 4937\n", + "Step= 846, Dmax= 2.4e-02 nm, Epot= -6.21232e+04 Fmax= 2.26308e+02, atom= 4937\n", + "Step= 847, Dmax= 2.8e-02 nm, Epot= -6.21239e+04 Fmax= 2.63974e+02, atom= 4937\n", + "Step= 849, Dmax= 1.7e-02 nm, Epot= -6.21349e+04 Fmax= 5.16396e+01, atom= 4938\n", + "Step= 851, Dmax= 1.0e-02 nm, Epot= -6.21380e+04 Fmax= 1.14491e+02, atom= 4232\n", + "Step= 852, Dmax= 1.2e-02 nm, Epot= -6.21406e+04 Fmax= 1.03019e+02, atom= 4937\n", + "Step= 853, Dmax= 1.5e-02 nm, Epot= -6.21424e+04 Fmax= 1.56752e+02, atom= 4937\n", + "Step= 854, Dmax= 1.8e-02 nm, Epot= -6.21448e+04 Fmax= 1.55059e+02, atom= 4937\n", + "Step= 855, Dmax= 2.1e-02 nm, Epot= -6.21458e+04 Fmax= 2.15500e+02, atom= 4937\n", + "Step= 856, Dmax= 2.5e-02 nm, Epot= -6.21471e+04 Fmax= 2.33906e+02, atom= 4937\n", + "Step= 857, Dmax= 3.0e-02 nm, Epot= -6.21476e+04 Fmax= 2.95153e+02, atom= 4937\n", + "Step= 859, Dmax= 1.8e-02 nm, Epot= -6.21568e+04 Fmax= 5.16491e+01, atom= 4938\n", + "Step= 860, Dmax= 2.2e-02 nm, Epot= -6.21577e+04 Fmax= 3.69765e+02, atom= 4938\n", + "Step= 861, Dmax= 2.6e-02 nm, Epot= -6.21660e+04 Fmax= 1.30235e+02, atom= 4232\n", + "Step= 863, Dmax= 1.6e-02 nm, Epot= -6.21685e+04 Fmax= 1.33596e+02, atom= 4937\n", + "Step= 864, Dmax= 1.9e-02 nm, Epot= -6.21693e+04 Fmax= 1.92062e+02, atom= 4937\n", + "Step= 865, Dmax= 2.3e-02 nm, Epot= -6.21719e+04 Fmax= 2.03022e+02, atom= 4937\n", + "Step= 867, Dmax= 1.4e-02 nm, Epot= -6.21768e+04 Fmax= 4.63918e+01, atom= 4938\n", + "Step= 868, Dmax= 1.6e-02 nm, Epot= -6.21792e+04 Fmax= 2.57323e+02, atom= 4232\n", + "Step= 869, Dmax= 2.0e-02 nm, Epot= -6.21849e+04 Fmax= 1.05312e+02, atom= 4232\n", + "Step= 871, Dmax= 1.2e-02 nm, Epot= -6.21875e+04 Fmax= 9.94924e+01, atom= 4937\n", + "Step= 872, Dmax= 1.4e-02 nm, Epot= -6.21893e+04 Fmax= 1.43631e+02, atom= 4937\n", + "Step= 873, Dmax= 1.7e-02 nm, Epot= -6.21916e+04 Fmax= 1.52428e+02, atom= 4937\n", + "Step= 874, Dmax= 2.0e-02 nm, Epot= -6.21925e+04 Fmax= 2.03846e+02, atom= 4937\n", + "Step= 875, Dmax= 2.4e-02 nm, Epot= -6.21947e+04 Fmax= 2.19780e+02, atom= 4937\n", + "Step= 877, Dmax= 1.5e-02 nm, Epot= -6.22001e+04 Fmax= 4.90004e+01, atom= 4938\n", + "Step= 878, Dmax= 1.8e-02 nm, Epot= -6.22015e+04 Fmax= 2.84363e+02, atom= 4938\n", + "Step= 879, Dmax= 2.1e-02 nm, Epot= -6.22080e+04 Fmax= 1.09517e+02, atom= 4232\n", + "Step= 881, Dmax= 1.3e-02 nm, Epot= -6.22105e+04 Fmax= 1.08670e+02, atom= 4937\n", + "Step= 882, Dmax= 1.5e-02 nm, Epot= -6.22121e+04 Fmax= 1.53289e+02, atom= 4937\n", + "Step= 883, Dmax= 1.8e-02 nm, Epot= -6.22145e+04 Fmax= 1.64962e+02, atom= 4937\n", + "Step= 884, Dmax= 2.2e-02 nm, Epot= -6.22149e+04 Fmax= 2.18569e+02, atom= 4937\n", + "Step= 885, Dmax= 2.6e-02 nm, Epot= -6.22171e+04 Fmax= 2.36531e+02, atom= 4937\n", + "Step= 887, Dmax= 1.6e-02 nm, Epot= -6.22231e+04 Fmax= 5.39146e+01, atom= 4938\n", + "Step= 888, Dmax= 1.9e-02 nm, Epot= -6.22235e+04 Fmax= 3.07840e+02, atom= 4938\n", + "Step= 889, Dmax= 2.3e-02 nm, Epot= -6.22306e+04 Fmax= 1.17751e+02, atom= 4232\n", + "Step= 891, Dmax= 1.4e-02 nm, Epot= -6.22331e+04 Fmax= 1.15136e+02, atom= 4937\n", + "Step= 892, Dmax= 1.6e-02 nm, Epot= -6.22345e+04 Fmax= 1.65697e+02, atom= 4937\n", + "Step= 893, Dmax= 2.0e-02 nm, Epot= -6.22368e+04 Fmax= 1.75996e+02, atom= 4937\n", + "Step= 894, Dmax= 2.3e-02 nm, Epot= -6.22368e+04 Fmax= 2.36080e+02, atom= 4937\n", + "Step= 895, Dmax= 2.8e-02 nm, Epot= -6.22392e+04 Fmax= 2.52428e+02, atom= 4937\n", + "Step= 897, Dmax= 1.7e-02 nm, Epot= -6.22458e+04 Fmax= 6.01755e+01, atom= 4938\n", + "Step= 899, Dmax= 1.0e-02 nm, Epot= -6.22484e+04 Fmax= 1.10379e+02, atom= 4937\n", + "Step= 900, Dmax= 1.2e-02 nm, Epot= -6.22507e+04 Fmax= 1.04268e+02, atom= 4937\n", + "Step= 901, Dmax= 1.5e-02 nm, Epot= -6.22525e+04 Fmax= 1.54957e+02, atom= 4937\n", + "Step= 902, Dmax= 1.7e-02 nm, Epot= -6.22546e+04 Fmax= 1.55216e+02, atom= 4937\n", + "Step= 903, Dmax= 2.1e-02 nm, Epot= -6.22555e+04 Fmax= 2.14527e+02, atom= 4937\n", + "Step= 904, Dmax= 2.5e-02 nm, Epot= -6.22567e+04 Fmax= 2.33947e+02, atom= 4937\n", + "Step= 905, Dmax= 3.0e-02 nm, Epot= -6.22571e+04 Fmax= 2.94030e+02, atom= 4937\n", + "Step= 907, Dmax= 1.8e-02 nm, Epot= -6.22658e+04 Fmax= 5.29294e+01, atom= 4938\n", + "Step= 908, Dmax= 2.2e-02 nm, Epot= -6.22661e+04 Fmax= 3.67976e+02, atom= 4938\n", + "Step= 909, Dmax= 2.6e-02 nm, Epot= -6.22742e+04 Fmax= 1.31871e+02, atom= 4232\n", + "Step= 911, Dmax= 1.6e-02 nm, Epot= -6.22766e+04 Fmax= 1.29504e+02, atom= 4937\n", + "Step= 912, Dmax= 1.9e-02 nm, Epot= -6.22773e+04 Fmax= 1.94701e+02, atom= 4937\n", + "Step= 913, Dmax= 2.3e-02 nm, Epot= -6.22799e+04 Fmax= 1.98946e+02, atom= 4937\n", + "Step= 915, Dmax= 1.4e-02 nm, Epot= -6.22847e+04 Fmax= 4.96305e+01, atom= 4232\n", + "Step= 916, Dmax= 1.6e-02 nm, Epot= -6.22864e+04 Fmax= 2.57197e+02, atom= 4232\n", + "Step= 917, Dmax= 1.9e-02 nm, Epot= -6.22921e+04 Fmax= 1.04687e+02, atom= 4232\n", + "Step= 919, Dmax= 1.2e-02 nm, Epot= -6.22946e+04 Fmax= 9.76861e+01, atom= 4937\n", + "Step= 920, Dmax= 1.4e-02 nm, Epot= -6.22963e+04 Fmax= 1.44921e+02, atom= 4937\n", + "Step= 921, Dmax= 1.7e-02 nm, Epot= -6.22986e+04 Fmax= 1.50378e+02, atom= 4937\n", + "Step= 922, Dmax= 2.0e-02 nm, Epot= -6.22993e+04 Fmax= 2.05034e+02, atom= 4937\n", + "Step= 923, Dmax= 2.4e-02 nm, Epot= -6.23016e+04 Fmax= 2.17295e+02, atom= 4937\n", + "Step= 925, Dmax= 1.5e-02 nm, Epot= -6.23069e+04 Fmax= 5.08132e+01, atom= 4938\n", + "Step= 926, Dmax= 1.7e-02 nm, Epot= -6.23079e+04 Fmax= 2.83090e+02, atom= 4232\n", + "Step= 927, Dmax= 2.1e-02 nm, Epot= -6.23144e+04 Fmax= 1.09743e+02, atom= 4232\n", + "Step= 929, Dmax= 1.3e-02 nm, Epot= -6.23168e+04 Fmax= 1.06751e+02, atom= 4937\n", + "Step= 930, Dmax= 1.5e-02 nm, Epot= -6.23184e+04 Fmax= 1.54097e+02, atom= 4937\n", + "Step= 931, Dmax= 1.8e-02 nm, Epot= -6.23207e+04 Fmax= 1.63148e+02, atom= 4937\n", + "Step= 932, Dmax= 2.2e-02 nm, Epot= -6.23211e+04 Fmax= 2.18825e+02, atom= 4937\n", + "Step= 933, Dmax= 2.6e-02 nm, Epot= -6.23234e+04 Fmax= 2.35013e+02, atom= 4937\n", + "Step= 935, Dmax= 1.6e-02 nm, Epot= -6.23294e+04 Fmax= 5.38731e+01, atom= 4938\n", + "Step= 936, Dmax= 1.9e-02 nm, Epot= -6.23296e+04 Fmax= 3.05935e+02, atom= 4938\n", + "Step= 937, Dmax= 2.3e-02 nm, Epot= -6.23368e+04 Fmax= 1.17233e+02, atom= 4232\n", + "Step= 939, Dmax= 1.4e-02 nm, Epot= -6.23394e+04 Fmax= 1.15950e+02, atom= 4937\n", + "Step= 940, Dmax= 1.6e-02 nm, Epot= -6.23408e+04 Fmax= 1.63323e+02, atom= 4937\n", + "Step= 941, Dmax= 1.9e-02 nm, Epot= -6.23431e+04 Fmax= 1.77603e+02, atom= 4937\n", + "Step= 942, Dmax= 2.3e-02 nm, Epot= -6.23434e+04 Fmax= 2.32006e+02, atom= 4937\n", + "Step= 943, Dmax= 2.8e-02 nm, Epot= -6.23454e+04 Fmax= 2.55754e+02, atom= 4937\n", + "Step= 945, Dmax= 1.7e-02 nm, Epot= -6.23523e+04 Fmax= 5.46636e+01, atom= 4938\n", + "Step= 947, Dmax= 1.0e-02 nm, Epot= -6.23551e+04 Fmax= 1.16453e+02, atom= 4937\n", + "Step= 948, Dmax= 1.2e-02 nm, Epot= -6.23577e+04 Fmax= 9.75498e+01, atom= 4937\n", + "Step= 949, Dmax= 1.5e-02 nm, Epot= -6.23594e+04 Fmax= 1.61479e+02, atom= 4937\n", + "Step= 950, Dmax= 1.7e-02 nm, Epot= -6.23620e+04 Fmax= 1.46492e+02, atom= 4937\n", + "Step= 951, Dmax= 2.1e-02 nm, Epot= -6.23628e+04 Fmax= 2.23226e+02, atom= 4937\n", + "Step= 952, Dmax= 2.5e-02 nm, Epot= -6.23647e+04 Fmax= 2.21822e+02, atom= 4937\n", + "Step= 954, Dmax= 1.5e-02 nm, Epot= -6.23709e+04 Fmax= 3.62247e+01, atom= 4937\n", + "Step= 955, Dmax= 1.8e-02 nm, Epot= -6.23769e+04 Fmax= 2.36117e+02, atom= 4937\n", + "Step= 956, Dmax= 2.2e-02 nm, Epot= -6.23821e+04 Fmax= 1.31344e+02, atom= 4937\n", + "Step= 958, Dmax= 1.3e-02 nm, Epot= -6.23848e+04 Fmax= 1.01966e+02, atom= 4937\n", + "Step= 959, Dmax= 1.6e-02 nm, Epot= -6.23866e+04 Fmax= 1.73325e+02, atom= 4937\n", + "Step= 960, Dmax= 1.9e-02 nm, Epot= -6.23892e+04 Fmax= 1.58116e+02, atom= 4937\n", + "Step= 961, Dmax= 2.2e-02 nm, Epot= -6.23898e+04 Fmax= 2.38437e+02, atom= 4937\n", + "Step= 962, Dmax= 2.7e-02 nm, Epot= -6.23918e+04 Fmax= 2.37452e+02, atom= 4937\n", + "Step= 964, Dmax= 1.6e-02 nm, Epot= -6.23984e+04 Fmax= 3.79664e+01, atom= 4937\n", + "Step= 965, Dmax= 1.9e-02 nm, Epot= -6.24038e+04 Fmax= 2.57519e+02, atom= 4937\n", + "Step= 966, Dmax= 2.3e-02 nm, Epot= -6.24099e+04 Fmax= 1.38387e+02, atom= 4937\n", + "Step= 968, Dmax= 1.4e-02 nm, Epot= -6.24127e+04 Fmax= 1.11199e+02, atom= 4937\n", + "Step= 969, Dmax= 1.7e-02 nm, Epot= -6.24143e+04 Fmax= 1.84605e+02, atom= 4937\n", + "Step= 970, Dmax= 2.0e-02 nm, Epot= -6.24169e+04 Fmax= 1.70377e+02, atom= 4937\n", + "Step= 971, Dmax= 2.4e-02 nm, Epot= -6.24173e+04 Fmax= 2.55060e+02, atom= 4937\n", + "Step= 972, Dmax= 2.9e-02 nm, Epot= -6.24192e+04 Fmax= 2.54829e+02, atom= 4937\n", + "Step= 974, Dmax= 1.7e-02 nm, Epot= -6.24265e+04 Fmax= 3.89337e+01, atom= 4937\n", + "Step= 975, Dmax= 2.1e-02 nm, Epot= -6.24311e+04 Fmax= 2.82097e+02, atom= 4937\n", + "Step= 976, Dmax= 2.5e-02 nm, Epot= -6.24384e+04 Fmax= 1.42949e+02, atom= 4937\n", + "Step= 978, Dmax= 1.5e-02 nm, Epot= -6.24412e+04 Fmax= 1.25817e+02, atom= 4937\n", + "Step= 979, Dmax= 1.8e-02 nm, Epot= -6.24426e+04 Fmax= 1.90537e+02, atom= 4937\n", + "Step= 980, Dmax= 2.2e-02 nm, Epot= -6.24449e+04 Fmax= 1.90014e+02, atom= 4937\n", + "Step= 981, Dmax= 2.6e-02 nm, Epot= -6.24452e+04 Fmax= 2.65050e+02, atom= 4937\n", + "Step= 982, Dmax= 3.1e-02 nm, Epot= -6.24462e+04 Fmax= 2.81059e+02, atom= 4937\n", + "Step= 984, Dmax= 1.9e-02 nm, Epot= -6.24552e+04 Fmax= 3.23257e+01, atom= 4937\n", + "Step= 985, Dmax= 2.2e-02 nm, Epot= -6.24587e+04 Fmax= 3.07773e+02, atom= 4937\n", + "Step= 986, Dmax= 2.7e-02 nm, Epot= -6.24693e+04 Fmax= 1.49570e+02, atom= 4937\n", + "Step= 988, Dmax= 1.6e-02 nm, Epot= -6.24721e+04 Fmax= 1.44218e+02, atom= 4937\n", + "Step= 989, Dmax= 1.9e-02 nm, Epot= -6.24728e+04 Fmax= 1.93622e+02, atom= 4937\n", + "Step= 990, Dmax= 2.3e-02 nm, Epot= -6.24739e+04 Fmax= 2.15334e+02, atom= 4937\n", + "Step= 992, Dmax= 1.4e-02 nm, Epot= -6.24818e+04 Fmax= 3.12608e+01, atom= 4100\n", + "Step= 993, Dmax= 1.7e-02 nm, Epot= -6.24872e+04 Fmax= 2.83895e+02, atom= 4100\n", + "Step= 994, Dmax= 2.0e-02 nm, Epot= -6.24945e+04 Fmax= 8.68751e+01, atom= 4100\n", + "Step= 996, Dmax= 1.2e-02 nm, Epot= -6.24970e+04 Fmax= 1.27709e+02, atom= 4100\n", + "Step= 997, Dmax= 1.4e-02 nm, Epot= -6.24995e+04 Fmax= 1.28375e+02, atom= 4100\n", + "Step= 998, Dmax= 1.7e-02 nm, Epot= -6.25014e+04 Fmax= 1.81174e+02, atom= 4100\n", + "Step= 999, Dmax= 2.1e-02 nm, Epot= -6.25038e+04 Fmax= 1.87428e+02, atom= 4100\n", + "Step= 1000, Dmax= 2.5e-02 nm, Epot= -6.25048e+04 Fmax= 2.56882e+02, atom= 4100\n", + "\n", + "Energy minimization reached the maximum number of steps before the forces\n", + "reached the requested precision Fmax < 10.\n", + "\n", + "writing lowest energy coordinates.\n", + "\n", + "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", + "Potential Energy = -6.2504758e+04\n", + "Maximum force = 2.5688226e+02 on atom 4100\n", + "Norm of force = 5.8315262e+00\n", + "\n", + "GROMACS reminds you: \"Furious activity is no substitute for understanding.\" (H.H. Williams)\n", + "\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top\n", + "\n", + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", + "\n", + "GROMACS reminds you: \"Way to Go Dude\" (Beavis and Butthead)\n", + "\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] All files set up for a run time of 1000 ps (dt=0.01, nsteps=100000)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to 936892543\n", + "\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", + "\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", + "\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", + "\n", + "Calculated rlist for 1x1 atom pair-list as 1.125 nm, buffer size 0.025 nm\n", + "\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.100 nm, buffer size 0.000 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 3 Mb of data\n" + ] + }, + { + "data": { + "text/plain": [ + "{'struct': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.gro',\n", + " 'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top',\n", + " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx',\n", + " 'qscript': ['./local.sh'],\n", + " 'mainselection': None,\n", + " 'deffnm': 'md',\n", + " 'includes': ['/home/awsm/MDPOW/mdpow/top',\n", + " '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top']}" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from mdpow.equil import OctanolSimulation\n", + "\n", + "oct_sim = OctanolSimulation(\n", + " molecule=\"BENZ\",\n", + " ff_class=MARTINI,\n", + " mdp={\n", + " \"energy_minimize\": str(EM_FILE.absolute()),\n", + " \"MD_relaxed\": str(EQ_FILE.absolute()),\n", + " \"MD_NPT\": str(EQ_FILE.absolute()),\n", + " \"MD_restrained\": str(RUN_FILE.absolute()),\n", + " },\n", + " distance=4.0,\n", + ")\n", + "oct_sim.topology(str(BENZENE_ITP))\n", + "oct_sim.solvate(struct=MARTINI_BENZENE, maxwarn=1)\n", + "oct_sim.energy_minimize(maxwarn=1)\n", + "oct_sim.MD_relaxed(runtime=1e3, dt=0.01)" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 10 to 50, rlist from 1.1 to 1.233\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the GPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "100000 steps, 1000.0 ps.\n", + "\n", + "Step 0 Warning: pressure scaling more than 1%, mu: 0.972666 0.972666 0.972666\n", + "step 99900, remaining wall clock time: 0 s \n", + "Writing final coordinates.\n", + "step 100000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 316.146 79.037 400.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 1093.175 0.022\n", + "\n", + "GROMACS reminds you: \"Why Do *You* Use Constraints ?\" (H.J.C. Berendsen)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + ] + }, + { + "data": { + "text/plain": [ + "0" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "r = gromacs.run.MDrunner(\n", + " dirname=oct_sim.dirs[\"MD_relaxed\"],\n", + " deffnm=\"md\",\n", + " c=\"md.pdb\",\n", + " cpi=True,\n", + " v=True,\n", + ")\n", + "r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.equil : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.gro').\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 't', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 't']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt'}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 't': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt'}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", " :-) GROMACS - gmx grompp, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", @@ -6062,7 +6337,7 @@ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "Last frame -1 time 1000.000 \n", "\n", - "GROMACS reminds you: \"I was told I'd never make it to VP rank because I was too outspoken. Maybe so, but I think men will always find an excuse for keeping women in their 'place.' So, let's make that place the executive suite and start more of our own companies.\" (Jean Bartik, ENIAC developer)\n", + "GROMACS reminds you: \"Why Do *You* Use Constraints ?\" (H.J.C. Berendsen)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6087,7 +6362,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -989987098\n", + "Setting the LD random seed to -1163133461\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6097,9 +6372,9 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.168 nm, buffer size 0.068 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.167 nm, buffer size 0.067 nm\n", "\n", - "Set rlist, assuming 4x4 atom pair-list, to 1.109 nm, buffer size 0.009 nm\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.108 nm, buffer size 0.008 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", @@ -6119,7 +6394,7 @@ "output_type": "stream", "text": [ "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 10 to 25, rlist from 1.108 to 1.223\n", + "Changing nstlist from 10 to 25, rlist from 1.108 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -6131,15 +6406,15 @@ "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", "500000 steps, 10000.0 ps.\n", - "step 499900, remaining wall clock time: 0 s \n", + "step 499900, remaining wall clock time: 0 s ll finish Mon Sep 4 21:46:53 202388600, will finish Mon Sep 4 21:46:52 2023248000, remaining wall clock time: 219 s 370400, remaining wall clock time: 113 s , remaining wall clock time: 9 s \n", "Writing final coordinates.\n", "step 500000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 1247.510 311.878 400.0\n", + " Time: 1881.626 470.407 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2770.319 0.009\n", + "Performance: 1836.712 0.013\n", "\n", - "GROMACS reminds you: \"Garbage Collecting...\" (GNU Emacs)\n", + "GROMACS reminds you: \"These are Ideas, They are Not Lies\" (Magnapop)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -6150,14 +6425,14 @@ "0" ] }, - "execution_count": 18, + "execution_count": 21, "metadata": {}, "output_type": "execute_result" } ], "source": [ "oct_sim.MD(\n", - " runtime=10e3, qscript=[\"local.sh\"], dt=0.02\n", + " runtime=1e4, qscript=[\"local.sh\"], dt=0.02\n", ")\n", "\n", "r = gromacs.run.MDrunner(\n", @@ -6168,7 +6443,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 22, "metadata": {}, "outputs": [ { @@ -6181,259 +6456,10 @@ "mdpow.fep : INFO Using setup directories under 'FEP/octanol': {'coulomb': 'FEP/octanol/Coulomb', 'vdw': 'FEP/octanol/VDW'}\n", "mdpow.fep : INFO Default checkpoint file is '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep'\n", "mdpow.fep : INFO Preparing coulomb for lambda=0\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", - "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", - "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 'maxwarn': 1}\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 'maxwarn': 1}\n", - " warnings.warn(wmsg, category=UsageWarning)\n", - " :-) GROMACS - gmx grompp, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000\n", - "Command line:\n", - " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", - "\n", - "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", - "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", - "\n", - "NOTE 1 [file md.mdp, line 109]:\n", - " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", - "\n", - "\n", - "\n", - "NOTE 2 [file md.mdp]:\n", - " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", - " implicitly. See the documentation for more information on which\n", - " parameters affect temperature for sd.\n", - "\n", - "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", - "WARNING 1 [file md.mdp]:\n", - " You are generating velocities so I am assuming you are equilibrating a\n", - " system. You are using Parrinello-Rahman pressure coupling, but this can\n", - " be unstable for equilibration. If your system crashes, try equilibrating\n", - " first with Berendsen pressure coupling. If you are not equilibrating the\n", - " system, you can probably ignore this warning.\n", - "\n", - "Number of degrees of freedom in T-Coupling group System is 15339.00\n", - "\n", - "There were 3 NOTEs\n", - "\n", - "There was 1 WARNING\n", - "\n", - "GROMACS reminds you: \"I had trouble with physics in college. When I signed up I thought it said psychics.\" (Greg Tamblyn)\n", - "\n", - "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", - "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", - "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing coulomb for lambda=0.25\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", - "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", - "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 'maxwarn': 1}\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 'maxwarn': 1}\n", - " warnings.warn(wmsg, category=UsageWarning)\n", - " :-) GROMACS - gmx grompp, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250\n", - "Command line:\n", - " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", - "\n", - "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", - "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", - "\n", - "NOTE 1 [file md.mdp, line 109]:\n", - " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", - "\n", - "\n", - "\n", - "NOTE 2 [file md.mdp]:\n", - " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", - " implicitly. See the documentation for more information on which\n", - " parameters affect temperature for sd.\n", - "\n", - "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", - "WARNING 1 [file md.mdp]:\n", - " You are generating velocities so I am assuming you are equilibrating a\n", - " system. You are using Parrinello-Rahman pressure coupling, but this can\n", - " be unstable for equilibration. If your system crashes, try equilibrating\n", - " first with Berendsen pressure coupling. If you are not equilibrating the\n", - " system, you can probably ignore this warning.\n", - "\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Setting the LD random seed to -1610694785\n", - "\n", - "Generated 844 of the 356590 non-bonded parameter combinations\n", - "\n", - "Excluding 1 bonded neighbours molecule type 'BENZ'\n", - "\n", - "Excluding 1 bonded neighbours molecule type 'OCO'\n", - "\n", - "Coupling 1 copies of molecule type 'BENZ'\n", - "\n", - "Velocities were taken from a Maxwell distribution at 300 K\n", - "\n", - "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", - "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", - "\n", - "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", - "\n", - "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", - "\n", - "This run will generate roughly 8 Mb of data\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Number of degrees of freedom in T-Coupling group System is 15339.00\n", - "\n", - "There were 3 NOTEs\n", - "\n", - "There was 1 WARNING\n", - "\n", - "GROMACS reminds you: \"Your theory is crazy, but it's not crazy enough to be true.\" (Niels Bohr)\n", - "\n", - "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", - "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", - "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing coulomb for lambda=0.5\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", - "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", - "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 'maxwarn': 1}\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", - "{'pp': 'processed.top', 'maxwarn': 1}\n", - " warnings.warn(wmsg, category=UsageWarning)\n", - " :-) GROMACS - gmx grompp, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500\n", - "Command line:\n", - " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", - "\n", - "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", - "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", - "\n", - "NOTE 1 [file md.mdp, line 109]:\n", - " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", - "\n", - "\n", - "\n", - "NOTE 2 [file md.mdp]:\n", - " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", - " implicitly. See the documentation for more information on which\n", - " parameters affect temperature for sd.\n", - "\n", - "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", - "WARNING 1 [file md.mdp]:\n", - " You are generating velocities so I am assuming you are equilibrating a\n", - " system. You are using Parrinello-Rahman pressure coupling, but this can\n", - " be unstable for equilibration. If your system crashes, try equilibrating\n", - " first with Berendsen pressure coupling. If you are not equilibrating the\n", - " system, you can probably ignore this warning.\n", - "\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Setting the LD random seed to -102842532\n", - "\n", - "Generated 844 of the 356590 non-bonded parameter combinations\n", - "\n", - "Excluding 1 bonded neighbours molecule type 'BENZ'\n", - "\n", - "Excluding 1 bonded neighbours molecule type 'OCO'\n", - "\n", - "Coupling 1 copies of molecule type 'BENZ'\n", - "\n", - "Velocities were taken from a Maxwell distribution at 300 K\n", - "\n", - "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", - "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", - "\n", - "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", - "\n", - "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", - "\n", - "This run will generate roughly 8 Mb of data\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Number of degrees of freedom in T-Coupling group System is 15339.00\n", - "\n", - "There were 3 NOTEs\n", - "\n", - "There was 1 WARNING\n", - "\n", - "GROMACS reminds you: \"Your theory is crazy, but it's not crazy enough to be true.\" (Niels Bohr)\n", - "\n", - "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", - "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", - "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing coulomb for lambda=0.75\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750' (newly created)...\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6445,7 +6471,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -6463,71 +6489,34 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Setting the LD random seed to -16979715\n", - "\n", - "Generated 844 of the 356590 non-bonded parameter combinations\n", - "\n", - "Excluding 1 bonded neighbours molecule type 'BENZ'\n", "\n", - "Excluding 1 bonded neighbours molecule type 'OCO'\n", - "\n", - "Coupling 1 copies of molecule type 'BENZ'\n", - "\n", - "Velocities were taken from a Maxwell distribution at 300 K\n", - "\n", - "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", - "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", - "\n", - "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", - "\n", - "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", - "\n", - "This run will generate roughly 8 Mb of data\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"But I always say, one's company, two's a crowd, and three's a party.\" (Andy Warhol)\n", + "GROMACS reminds you: \"Hey Man You Know, I'm Really OK\" (Offspring)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing coulomb for lambda=1\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.25\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6539,7 +6528,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -6557,10 +6546,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -6574,7 +6559,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -322961413\n", + "Setting the LD random seed to 1006616575\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6588,13 +6573,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -6603,28 +6588,26 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"No matter how important you are, you are not as important as lunch.\" (Randy Pausch)\n", + "GROMACS reminds you: \"Contemplating answers that could break my bonds.\" (Peter Hammill)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", - "mdpow.fep : INFO [coulomb] Wrote array job scripts [None]\n", - "mdpow.fep : INFO Preparing vdw for lambda=0\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.5\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", "{'pp': 'processed.top', 'maxwarn': 1}\n", @@ -6635,7 +6618,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -6653,10 +6636,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -6670,7 +6649,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -176234568\n", + "Setting the LD random seed to 1409249663\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6684,13 +6663,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -6699,26 +6678,26 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"No matter how important you are, you are not as important as lunch.\" (Randy Pausch)\n", + "GROMACS reminds you: \"Contemplating answers that could break my bonds.\" (Peter Hammill)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.05\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=0.75\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", "{'pp': 'processed.top', 'maxwarn': 1}\n", @@ -6729,7 +6708,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -6747,10 +6726,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -6764,9 +6739,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1878318079\n", + "Setting the LD random seed to -271363881\n", "\n", - "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", "Excluding 1 bonded neighbours molecule type 'BENZ'\n", "\n", @@ -6778,13 +6753,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -6793,26 +6768,26 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Numbers have life; they’re not just symbols on paper.\" (Shakuntala Devi)\n", + "GROMACS reminds you: \"A computer once beat me at chess, but it was no match for me at kick boxing.\" (Emo Philips)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.1\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100' (newly created)...\n", - "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing coulomb for lambda=1\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", "{'pp': 'processed.top', 'maxwarn': 1}\n", @@ -6823,7 +6798,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -6841,10 +6816,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -6858,9 +6829,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1209184641\n", + "Setting the LD random seed to -939803669\n", "\n", - "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", "Excluding 1 bonded neighbours molecule type 'BENZ'\n", "\n", @@ -6872,13 +6843,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -6887,25 +6858,27 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Numbers have life; they’re not just symbols on paper.\" (Shakuntala Devi)\n", + "GROMACS reminds you: \"My Brothers are Protons (Protons!), My Sisters are Neurons (Neurons)\" (Gogol Bordello)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.2\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", + "mdpow.fep : INFO [coulomb] Wrote array job scripts [None]\n", + "mdpow.fep : INFO Preparing vdw for lambda=0\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6917,7 +6890,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -6935,10 +6908,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -6952,9 +6921,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -589374473\n", + "Setting the LD random seed to -1611204865\n", "\n", - "Generated 1689 of the 357435 non-bonded parameter combinations\n", + "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", "Excluding 1 bonded neighbours molecule type 'BENZ'\n", "\n", @@ -6966,13 +6935,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -6981,25 +6950,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"All Work and No Play Makes Jack a Dull Boy\" (The Shining)\n", + "GROMACS reminds you: \"My Brothers are Protons (Protons!), My Sisters are Neurons (Neurons)\" (Gogol Bordello)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.3\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.05\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7011,7 +6980,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7029,10 +6998,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7046,7 +7011,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -187252737\n", + "Setting the LD random seed to 800586729\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7060,13 +7025,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7075,25 +7040,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"All Work and No Play Makes Jack a Dull Boy\" (The Shining)\n", + "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.4\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.1\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7105,7 +7070,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7123,10 +7088,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7140,7 +7101,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 331345371\n", + "Setting the LD random seed to -1243615521\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7154,13 +7115,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7169,25 +7130,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It is a cute toxin.\" (Rebecca Howard)\n", + "GROMACS reminds you: \"Royale With Cheese\" (Pulp Fiction)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.5\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.2\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7199,7 +7160,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7217,10 +7178,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7234,7 +7191,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 2006891771\n", + "Setting the LD random seed to -784465921\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7248,13 +7205,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7263,25 +7220,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It is a cute toxin.\" (Rebecca Howard)\n", + "GROMACS reminds you: \"Royale With Cheese\" (Pulp Fiction)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.6\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.3\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7293,7 +7250,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7311,10 +7268,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7328,7 +7281,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1110644929\n", + "Setting the LD random seed to -33784117\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7342,13 +7295,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7357,25 +7310,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It's So Fast It's Slow\" (F. Black)\n", + "GROMACS reminds you: \"Science is a way of thinking much more than it is a body of knowledge.\" (Carl Sagan)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.65\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.4\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7387,7 +7340,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7405,10 +7358,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7422,7 +7371,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -9461789\n", + "Setting the LD random seed to 1609039455\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7436,13 +7385,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7451,25 +7400,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It's So Fast It's Slow\" (F. Black)\n", + "GROMACS reminds you: \"Science is a way of thinking much more than it is a body of knowledge.\" (Carl Sagan)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.7\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.5\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7481,7 +7430,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7499,10 +7448,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7516,7 +7461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -297900070\n", + "Setting the LD random seed to 1609899597\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7530,13 +7475,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7545,25 +7490,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It takes money to make money, they say\" (Lou Reed)\n", + "GROMACS reminds you: \"I think everybody should like everybody.\" (Andy Warhol)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.75\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.6\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7575,7 +7520,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7593,10 +7538,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7610,7 +7551,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1093150214\n", + "Setting the LD random seed to -1077948441\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7624,13 +7565,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7639,25 +7580,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It takes money to make money, they say\" (Lou Reed)\n", + "GROMACS reminds you: \"It Doesn't Have to Be Tip Top\" (Pulp Fiction)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.8\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.65\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7669,7 +7610,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7687,10 +7628,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7704,7 +7641,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -24248510\n", + "Setting the LD random seed to -14691763\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7718,13 +7655,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7733,25 +7670,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Kissing You is Like Kissing Gravel\" (Throwing Muses)\n", + "GROMACS reminds you: \"It Doesn't Have to Be Tip Top\" (Pulp Fiction)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.85\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.7\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7763,7 +7700,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7781,10 +7718,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7798,7 +7731,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1256396671\n", + "Setting the LD random seed to 2096885113\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7812,13 +7745,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7827,25 +7760,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Kissing You is Like Kissing Gravel\" (Throwing Muses)\n", + "GROMACS reminds you: \"I never see what has been done; I only see what remains to be done.\" (Marie Curie)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.9\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.75\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7857,7 +7790,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7875,10 +7808,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7892,7 +7821,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -6310919\n", + "Setting the LD random seed to 1864226270\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7906,13 +7835,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -7921,25 +7850,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Some of these pro-drug messages come from popular culture.\" (John Walters)\n", + "GROMACS reminds you: \"I never see what has been done; I only see what remains to be done.\" (Marie Curie)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=0.95\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.8\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7951,7 +7880,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -7969,10 +7898,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -7986,7 +7911,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1208987793\n", + "Setting the LD random seed to -10538113\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8000,13 +7925,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -8015,25 +7940,25 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Some of these pro-drug messages come from popular culture.\" (John Walters)\n", + "GROMACS reminds you: \"Royale With Cheese\" (Pulp Fiction)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "mdpow.fep : INFO Preparing vdw for lambda=1\n", - "mdpow.fep : INFO Setting dhdl file to xvg format\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] Setting up MD...\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000' (newly created)...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.85\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -8045,7 +7970,7 @@ "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850\n", "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", @@ -8063,10 +7988,6 @@ " parameters affect temperature for sd.\n", "\n", "\n", - "NOTE 3 [file md.mdp]:\n", - " Setting nstcalcenergy (100) equal to nstdhdl (10)\n", - "\n", - "\n", "WARNING 1 [file md.mdp]:\n", " You are generating velocities so I am assuming you are equilibrating a\n", " system. You are using Parrinello-Rahman pressure coupling, but this can\n", @@ -8080,7 +8001,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -35661570\n", + "Setting the LD random seed to -394711249\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8094,13 +8015,13 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, { @@ -8109,31 +8030,68 @@ "text": [ "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "There were 3 NOTEs\n", + "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Science and everyday life cannot and should not be separated.\" (Rosalind Franklin)\n", + "GROMACS reminds you: \"No great discovery was ever made without a bold guess.\" (Marie Curie)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", "gromacs.cbook: INFO edited txt = './local.sh'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output mdp = 'md.mdp'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output tpr = 'md.tpr'\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output runscripts = ['./local.sh']\n", - "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", - "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", - "mdpow.fep : INFO [vdw] Wrote array job scripts [None]\n", - "mdpow.fep : INFO Saved state information to '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep'; reload later with G = Goct(filename='/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep').\n", - "mdpow.fep : INFO Finished setting up all individual simulations. Now run them...\n" + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.9\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900\n", + "Command line:\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", + "\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", + "\n", + "\n", + "\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", + "\n", + "\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -109805585\n", + "Setting the LD random seed to -536871077\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8147,435 +8105,305 @@ "\n", "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "Calculated rlist for 1x1 atom pair-list as 1.291 nm, buffer size 0.191 nm\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "This run will generate roughly 8 Mb of data\n" + "This run will generate roughly 6 Mb of data\n" ] }, - { - "data": { - "text/plain": [ - "{'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top',\n", - " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx',\n", - " 'qscript': ['./local.sh'],\n", - " 'mainselection': None,\n", - " 'deffnm': 'md',\n", - " 'includes': ['/home/awsm/MDPOW/mdpow/top'],\n", - " 'maxwarn': 1,\n", - " 'couple-intramol': 'no',\n", - " 'couple_lambda0': 'vdw',\n", - " 'couple_lambda1': 'none',\n", - " 'sc_alpha': 0.5,\n", - " 'sc_power': 1,\n", - " 'sc_sigma': 0.3,\n", - " 'separate-dhdl-file': 'yes',\n", - " 'ref_t': 300.0,\n", - " 'gen_temp': 300.0,\n", - " 'free_energy': 'yes',\n", - " 'couple_moltype': 'BENZ',\n", - " 'init_lambda_state': 15,\n", - " 'fep_lambdas': array([0. , 0.05, 0.1 , 0.2 , 0.3 , 0.4 , 0.5 , 0.6 , 0.65, 0.7 , 0.75,\n", - " 0.8 , 0.85, 0.9 , 0.95, 1. ]),\n", - " 'calc_lambda_neighbors': -1}" - ] - }, - "execution_count": 20, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "goct = mdpow.fep.Goct(simulation=oct_sim, runtime=1e+3, mdp=str(RUN_FILE.absolute()))\n", - "goct.setup(dt=0.02, edr=False)" - ] - }, - { - "cell_type": "code", - "execution_count": 21, - "metadata": {}, - "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", - "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", - "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 155.428 38.857 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2223.565 0.011\n", - "\n", - "GROMACS reminds you: \"The greatest shortcoming of the human race is our inability to understand the exponential function.\" (Albert Bartlett)\n", - "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "There were 2 NOTEs\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 115.908 28.977 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2981.738 0.008\n", + "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Microsecond Here I Come\" (P.J. Van Maaren)\n", + "GROMACS reminds you: \"No great discovery was ever made without a bold guess.\" (Marie Curie)\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=0.95\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", - "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 147.410 36.853 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2344.525 0.010\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", "\n", - "GROMACS reminds you: \"I see they found out the universe is 80 million years older than we thought. It's also been lying about its weight.\" (Bill Maher)\n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s , remaining wall clock time: 15 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 177.267 44.317 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 1949.639 0.012\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1090605057\n", "\n", - "GROMACS reminds you: \"In the processing of models we must be especially cautious of the human weakness to think that models can be verified or validated. Especially one's own.\" (Roald Hoffmann)\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Coupling 1 copies of molecule type 'BENZ'\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "Velocities were taken from a Maxwell distribution at 300 K\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 119.299 29.825 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2896.969 0.008\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "GROMACS reminds you: \"Here's Another Useful Quote\" (S. Boot)\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "This run will generate roughly 6 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "There were 2 NOTEs\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 179.663 44.916 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 1923.637 0.012\n", + "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"The historical meaning of QM/MM: Quanto Mangi, Mamma Mia!\" (Attilio Vittorio Vargiu, at BioExcel 2022 Summer School in Sardinia)\n", + "GROMACS reminds you: \"Yeah, uh uh, Neil's Head !\" (Neil)\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "mdpow.fep : INFO Preparing vdw for lambda=1\n", + "mdpow.fep : INFO Setting dhdl file to edr format\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] Setting up MD...\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", + "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000' (newly created)...\n", + "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", + "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", + "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/setup.py:635: UsageWarning: Unprocessed mdp option are interpreted as options for grompp:\n", + "{'pp': 'processed.top', 'maxwarn': 1}\n", + " warnings.warn(wmsg, category=UsageWarning)\n", + " :-) GROMACS - gmx grompp, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -maxwarn 1\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "NOTE 1 [file md.mdp, line 109]:\n", + " Old option for dhdl-print-energy given: changing \"yes\" to \"total\"\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 190.598 47.650 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 1813.274 0.013\n", "\n", - "GROMACS reminds you: \"I Am a Wonderful Thing\" (Kid Creole)\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "NOTE 2 [file md.mdp]:\n", + " Setting tcoupl from 'V-rescale' to 'no'. sd handles temperature coupling\n", + " implicitly. See the documentation for more information on which\n", + " parameters affect temperature for sd.\n", "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "WARNING 1 [file md.mdp]:\n", + " You are generating velocities so I am assuming you are equilibrating a\n", + " system. You are using Parrinello-Rahman pressure coupling, but this can\n", + " be unstable for equilibration. If your system crashes, try equilibrating\n", + " first with Berendsen pressure coupling. If you are not equilibrating the\n", + " system, you can probably ignore this warning.\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -285245490\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 120.687 30.172 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2863.642 0.008\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", "\n", - "GROMACS reminds you: \"For the first time we can now mechanically simulate the cognitive process. We can make studies in artificial intelligence. Beyond that, this mechanism can be used to assist humans in learning. As we are going to have more mature students in greater numbers as time goes on, this type of teaching will probably be increasingly important.\" (Sister Mary Kenneth Keller)\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "Coupling 1 copies of molecule type 'BENZ'\n", "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "Velocities were taken from a Maxwell distribution at 300 K\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 125.666 31.417 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2750.194 0.009\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", "\n", - "GROMACS reminds you: \"Try to calculate the numbers that have been\" (The Smoke Fairies)\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "This run will generate roughly 6 Mb of data\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "There were 2 NOTEs\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "There was 1 WARNING\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "GROMACS reminds you: \"They don't have any beavers in India, so they have to simulate them\" (The Tubes)\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 125.003 31.251 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2764.782 0.009\n", + "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", + "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", + "gromacs.cbook: INFO edited txt = './local.sh'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output mdp = 'md.mdp'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output ndx = '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output tpr = 'md.tpr'\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] output runscripts = ['./local.sh']\n", + "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] All files set up for a run time of 1000 ps (dt=0.02, nsteps=50000)\n", + "gromacs.qsub: WARNING Not known how to make a job array for '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh'; skipping...\n", + "mdpow.fep : INFO [vdw] Wrote array job scripts [None]\n", + "mdpow.fep : INFO Saved state information to '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep'; reload later with G = Goct(filename='/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Goct.fep').\n", + "mdpow.fep : INFO Finished setting up all individual simulations. Now run them...\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Setting the LD random seed to -1614840594\n", "\n", - "GROMACS reminds you: \"I see they found out the universe is 80 million years older than we thought. It's also been lying about its weight.\" (Bill Maher)\n", + "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", - " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "Excluding 1 bonded neighbours molecule type 'BENZ'\n", "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400\n", - "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "Excluding 1 bonded neighbours molecule type 'OCO'\n", "\n", - "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Coupling 1 copies of molecule type 'BENZ'\n", "\n", - "1 GPU selected for this run.\n", - "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", - " PP:0\n", - "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", - "PP task will update and constrain coordinates on the CPU\n", - "Using 1 MPI thread\n", - "Using 4 OpenMP threads \n", + "Velocities were taken from a Maxwell distribution at 300 K\n", "\n", - "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 124.501 31.125 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2775.941 0.009\n", + "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n", "\n", - "GROMACS reminds you: \"Well, I am a dilettante. It's only in England that dilettantism is considered a bad thing. In other countries it's called interdisciplinary research.\" (Brian Eno)\n", + "Calculated rlist for 1x1 atom pair-list as 1.292 nm, buffer size 0.192 nm\n", "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "Set rlist, assuming 4x4 atom pair-list, to 1.179 nm, buffer size 0.079 nm\n", + "\n", + "Note that mdrun will redetermine rlist based on the actual pair-list setup\n", + "\n", + "This run will generate roughly 6 Mb of data\n" + ] + }, + { + "data": { + "text/plain": [ + "{'top': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top',\n", + " 'ndx': '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx',\n", + " 'qscript': ['./local.sh'],\n", + " 'mainselection': None,\n", + " 'deffnm': 'md',\n", + " 'includes': ['/home/awsm/MDPOW/mdpow/top'],\n", + " 'maxwarn': 1,\n", + " 'couple-intramol': 'no',\n", + " 'couple_lambda0': 'vdw',\n", + " 'couple_lambda1': 'none',\n", + " 'sc_alpha': 0.5,\n", + " 'sc_power': 1,\n", + " 'sc_sigma': 0.3,\n", + " 'separate-dhdl-file': 'no',\n", + " 'ref_t': 300.0,\n", + " 'gen_temp': 300.0,\n", + " 'free_energy': 'yes',\n", + " 'couple_moltype': 'BENZ',\n", + " 'init_lambda_state': 15,\n", + " 'fep_lambdas': array([0. , 0.05, 0.1 , 0.2 , 0.3 , 0.4 , 0.5 , 0.6 , 0.65, 0.7 , 0.75,\n", + " 0.8 , 0.85, 0.9 , 0.95, 1. ]),\n", + " 'calc_lambda_neighbors': -1}" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "goct = mdpow.fep.Goct(simulation=oct_sim, runtime=1e+3, mdp=str(RUN_FILE.absolute()))\n", + "goct.setup(dt=0.02)" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8591,24 +8419,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 125.453 31.363 400.0\n", + " Time: 182.577 45.644 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2754.873 0.009\n", + "Performance: 1892.938 0.013\n", "\n", - "GROMACS reminds you: \"Good Music Saves your Soul\" (Lemmy)\n", + "GROMACS reminds you: \"Why, how now, Claudio ! Whence Comes this Restraint ?\" (Lucio in Measure for measure, Act 1, Scene 4, William Shakespeare)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8624,24 +8452,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 125.507 31.377 400.0\n", + " Time: 250.913 62.728 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2753.682 0.009\n", + "Performance: 1377.395 0.017\n", "\n", - "GROMACS reminds you: \"Your assumptions are your windows on the world. Scrub them off every once in a while, or the light won't come in.\" (Isaac Asimov)\n", + "GROMACS reminds you: \"It Was My Pleasure\" (Pulp Fiction)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8657,24 +8485,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 127.829 31.957 400.0\n", + " Time: 205.528 51.382 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2703.654 0.009\n", + "Performance: 1681.555 0.014\n", "\n", - "GROMACS reminds you: \"Everybody's Good Enough For Some Change\" (LIVE)\n", + "GROMACS reminds you: \"There are three kinds of men. The one that learns by reading. The few who learn by observation. The rest of them have to pee on the electric fence for themselves.\" (Will Rogers)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8690,24 +8518,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 131.403 32.851 400.0\n", + " Time: 212.060 53.015 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2630.119 0.009\n", + "Performance: 1629.756 0.015\n", "\n", - "GROMACS reminds you: \"Would You Like to Be the Monster Tonight ?\" (Captain Beefheart)\n", + "GROMACS reminds you: \"A real scientist solves problems, not wails that they are unsolvable.\" (Anne McCaffrey)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8719,28 +8547,28 @@ "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "step 49900, remaining wall clock time: 0 s , remaining wall clock time: 24 s \n", "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 131.139 32.785 400.0\n", + " Time: 237.020 59.255 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2635.427 0.009\n", + "Performance: 1458.132 0.016\n", "\n", - "GROMACS reminds you: \"GROMACS First : Making MD Great Again\" (Vedran Miletic)\n", + "GROMACS reminds you: \"When doing HPC, don't communica\" (Jim Demmel)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8756,24 +8584,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 129.744 32.436 400.0\n", + " Time: 250.708 62.677 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2663.753 0.009\n", + "Performance: 1378.522 0.017\n", "\n", - "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", + "GROMACS reminds you: \"After a few talks we usually sit down to do some work... or drinking.\" (Mike Klein)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8789,24 +8617,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 130.443 32.611 400.0\n", + " Time: 188.780 47.195 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2649.482 0.009\n", + "Performance: 1830.737 0.013\n", "\n", - "GROMACS reminds you: \"The only place success comes before work is in the dictionary\" (Vince Lombardi)\n", + "GROMACS reminds you: \"Therefore, things must be learned only to be unlearned again or, more likely, to be corrected.\" (Richard Feynman)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8822,24 +8650,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 130.377 32.594 400.0\n", + " Time: 180.190 45.048 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2650.831 0.009\n", + "Performance: 1918.007 0.013\n", "\n", - "GROMACS reminds you: \"Here are all the 'gmx' tools... but no gmx writethesis\" (Christian Blau)\n", + "GROMACS reminds you: \"I can't help but think the model is ungrateful for all that nice data I gave it. Jerk.\" (Kate Stafford)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8855,24 +8683,24 @@ "Writing final coordinates.\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 136.588 34.147 400.0\n", + " Time: 202.058 50.514 400.0\n", " (ns/day) (hour/ns)\n", - "Performance: 2530.279 0.009\n", + "Performance: 1710.436 0.014\n", "\n", - "GROMACS reminds you: \"I was detained, I was restrained\" (The Smiths)\n", + "GROMACS reminds you: \"The biggest lie in science is 'data and code available upon request'\" (Michael Eisen)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300\n", "Command line:\n", - " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl md.xvg\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8884,31 +8712,21 @@ "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", - "Writing final coordinates.\n", - "step 50000, remaining wall clock time: 0 s \n", - " Core t (s) Wall t (s) (%)\n", - " Time: 129.204 32.301 400.0\n", - " (ns/day) (hour/ns)\n", - "Performance: 2674.882 0.009\n", - "\n", - "GROMACS reminds you: \"We ignore public understanding of science at our peril.\" (Eugenie Clark)\n", - "\n", - "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + "step 27300, remaining wall clock time: 32 s " ] } ], "source": [ "for dir_ in goct.fep_dirs():\n", " r = gromacs.run.MDrunner(\n", - " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=\"md.xvg\"\n", + " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=True\n", " )\n", " r.run() # runs mdrun in the python shell" ] }, { "cell_type": "code", - "execution_count": 22, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -8983,14 +8801,22 @@ } ], "source": [ - "goct.collect()\n", - "goct.analyze()\n", - "goct.plot()" + "goct.convert_edr()\n", + "goct.analyze_alchemlyb()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "plot_results(goct)" ] }, { "cell_type": "code", - "execution_count": 25, + "execution_count": null, "metadata": {}, "outputs": [ { diff --git a/doc/examples/martini/run.mdp b/doc/examples/martini/run.mdp index 8802883e..ed84f749 100644 --- a/doc/examples/martini/run.mdp +++ b/doc/examples/martini/run.mdp @@ -73,8 +73,7 @@ init-lambda-state = sedstate ; What are the values of lambda at the intermediate states? ;------- -vdw-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 -; fep_lambdas = 0.0 0.25 0.5 0.75 1.0 +fep_lambdas = 0 ; This makes sure we print out the differences in Hamiltonians between all states, and not just the neighboring states ;-------- From a80ecb3a4b3ff38e2f0fc65f31c84dd78fd39536 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Mon, 4 Sep 2023 22:42:12 +0100 Subject: [PATCH 27/49] Remove erroneous outputs --- doc/examples/martini/martini-benzene.ipynb | 6165 ++++++++++++-------- 1 file changed, 3811 insertions(+), 2354 deletions(-) diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb index d4c775bc..21638773 100644 --- a/doc/examples/martini/martini-benzene.ipynb +++ b/doc/examples/martini/martini-benzene.ipynb @@ -19,13 +19,14 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 35, "metadata": {}, "outputs": [], "source": [ "from pathlib import Path\n", "from typing import Optional\n", "\n", + "import gromacs\n", "import requests as req\n", "\n", "\n", @@ -88,7 +89,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 36, "metadata": {}, "outputs": [ { @@ -97,7 +98,7 @@ "56" ] }, - "execution_count": 2, + "execution_count": 36, "metadata": {}, "output_type": "execute_result" } @@ -117,22 +118,9 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 37, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "mdpow : INFO MDPOW 0+untagged.603.ge92ffd8.dirty starting.\n", - "mdpow : INFO Copyright (c) 2010-2023 Shujie Fan, Ian Kenney, Alia Lescoulie, Cade Duckworth, Bogdan Iorga, and Oliver Beckstein\n", - "mdpow : INFO Released under the GNU Public Licence, version 3.\n", - "mdpow : INFO For bug reports and help: https://github.com/Becksteinlab/MDPOW/issues\n", - "mdpow.config: INFO Using the bundled force fields from GMXLIB='/home/awsm/MDPOW/mdpow/top'.\n", - "mdpow.config: INFO If required, override this behaviour by setting the environment variable GMXLIB yourself.\n" - ] - } - ], + "outputs": [], "source": [ "from mdpow.forcefields import Forcefield, GromacsSolventModel\n", "\n", @@ -162,39 +150,24 @@ ] }, { - "cell_type": "code", - "execution_count": 4, + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "octanol\n", - "{'identifier': 'octanol', 'name': 'OCTANOL', 'itp': PosixPath('/home/awsm/MDPOW/doc/examples/martini/martini.ff/martini_v3.0.0_solvents_v1.itp'), 'coordinates': '/home/awsm/MDPOW/doc/examples/martini/octanol.gro', 'description': None, 'forcefield': 'Martini'}\n" - ] - } - ], "source": [ - "from dataclasses import asdict\n", + "## Aqueous simulation\n", "\n", - "for solvent_name, solvent_model in MARTINI.solvent_models.items():\n", - " print(solvent_name)\n", - " print(asdict(solvent_model))" + "We now solvate a benzene molecule in a water box. The first step of this is to set up a `WaterSimulation`, then perform some energy minimisation and create the files needed for relaxation." ] }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 38, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top' (newly created)...\n", "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top] Created topology 'system.top' that includes 'martini_v3.0.0_small_molecules_v1.itp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation' (newly created)...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation] Solvating with water '/home/awsm/MDPOW/doc/examples/martini/water.gro'...\n", " :-) GROMACS - gmx editconf, 2023.2 (-:\n", "\n", @@ -205,7 +178,9 @@ " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 3.0\n", "\n", "\n", - "GROMACS reminds you: \"According to my computations we're overdue for a transformation.\" (Jackson Browne)\n", + "Back Off! I just backed up boxed.gro to ./#boxed.gro.1#\n", + "\n", + "GROMACS reminds you: \"It is a cute toxin.\" (Rebecca Howard)\n", "\n", " :-) GROMACS - gmx solvate, 2023.2 (-:\n", "\n", @@ -230,6 +205,8 @@ "Generated solvent containing 1633 atoms in 1633 residues\n", "Writing generated configuration to solvated.gro\n", "\n", + "Back Off! I just backed up solvated.gro to ./#solvated.gro.1#\n", + "\n", "Output configuration contains 1636 atoms in 1634 residues\n", "Volume : 174.316 (nm^3)\n", "Density : 2860.16 (g/l)\n", @@ -237,9 +214,9 @@ "\n", "Processing topology\n", "\n", - "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#system.top.1#\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#system.top.2#\n", "\n", - "GROMACS reminds you: \"According to my computations we're overdue for a transformation.\" (Jackson Browne)\n", + "GROMACS reminds you: \"It is a cute toxin.\" (Rebecca Howard)\n", "\n", "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/water.gro\n" ] @@ -307,7 +284,9 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.2#\n", + "\n", + "GROMACS reminds you: \"Scientists think they are born with logic; God forbid they should study this discipline with a history of more than two and a half millennia.\" (Roald Hoffmann)\n", "\n", " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", "\n", @@ -322,9 +301,9 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "Back Off! I just backed up main.ndx to ./#main.ndx.1#\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.3#\n", "\n", - "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", + "GROMACS reminds you: \"Scientists think they are born with logic; God forbid they should study this discipline with a history of more than two and a half millennia.\" (Roald Hoffmann)\n", "\n", " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", "\n", @@ -352,12 +331,14 @@ "Select a group: Reading frames from gro file 'This is an auto generated system', 1636 atoms.\n", "Reading frame 0 time 0.000 \n", "Precision of ionized.gro is 0.001 (nm)\n", + "\n", + "Back Off! I just backed up compact.pdb to ./#compact.pdb.1#\n", "Last frame 0 time 0.000 \n", " -> frame 0 time 0.000 \n", "Last written: frame 0 time 0.000\n", "\n", "\n", - "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", + "GROMACS reminds you: \"Scientists think they are born with logic; God forbid they should study this discipline with a history of more than two and a half millennia.\" (Roald Hoffmann)\n", "\n", " :-) GROMACS - gmx grompp, 2023.2 (-:\n", "\n", @@ -365,13 +346,15 @@ "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -f /tmp/tmpec_ojnsf.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -nov\n", + " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top -f /tmp/tmp_bobqsmz.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -nov\n", "\n", "\n", - "NOTE 1 [file /tmp/tmpec_ojnsf.mdp]:\n", + "NOTE 1 [file /tmp/tmp_bobqsmz.mdp]:\n", " For a correct single-point energy evaluation with nsteps = 0, use\n", " continuation = yes to avoid constraining the input coordinates.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/pp_system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/#pp_system.top.1#\n" ] }, { @@ -449,7 +432,7 @@ "Number of degrees of freedom in T-Coupling group rest is 4902.00\n", "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", "\n", - "NOTE 3 [file /tmp/tmpec_ojnsf.mdp]:\n", + "NOTE 3 [file /tmp/tmp_bobqsmz.mdp]:\n", " NVE simulation with an initial temperature of zero: will use a Verlet\n", " buffer of 10%. Check your energy drift!\n", "\n", @@ -458,10 +441,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Expertise is not inherently good.\" (Joe Jordan)\n", + "GROMACS reminds you: \"I Caught It In the Face\" (P.J. Harvey)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top', mdp='em.mdp' ...\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'em.mdp': ['maxwarn', 'pp']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -478,14 +460,16 @@ " gmx grompp -f em.mdp -o em.tpr -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -r /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/solvated.gro -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -maxwarn 1 -pp processed.top\n", "\n", "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", - "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n" + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1526990921\n", + "Setting the LD random seed to -411043105\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -602,7 +586,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Ludwig Boltzmann, who spent much of his life studying statistical mechanics, died in 1906, by his own hand. Paul Ehrenfest, carrying on the same work, died similarly in 1933. Now it is our turn to study statistical mechanics. Perhaps it will be wise to approach the subject cautiously.\" (David Goodstein)\n", + "Back Off! I just backed up em.tpr to ./#em.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Input, output, electricity\" (Joni Mitchell)\n", "\n", "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", "(Note that energy minimization runs better with mdrun_d.)\n", @@ -623,7 +609,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 2013264681\n", + "Setting the LD random seed to -71328783\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -683,6 +669,8 @@ "name": "stderr", "output_type": "stream", "text": [ + "\n", + "Back Off! I just backed up em.log to ./#em.log.1#\n", "Reading file em.tpr, VERSION 2023.2 (single precision)\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -693,6 +681,10 @@ "Using 4 OpenMP threads \n", "\n", "\n", + "Back Off! I just backed up em.trr to ./#em.trr.1#\n", + "\n", + "Back Off! I just backed up em.edr to ./#em.edr.1#\n", + "\n", "Steepest Descents:\n", " Tolerance (Fmax) = 1.00000e+01\n", " Number of steps = 1000\n", @@ -705,806 +697,807 @@ "Step= 6, Dmax= 2.5e-02 nm, Epot= 4.76315e+05 Fmax= 1.79135e+05, atom= 1493\n", "Step= 7, Dmax= 3.0e-02 nm, Epot= 3.20697e+05 Fmax= 2.25612e+05, atom= 544\n", "Step= 8, Dmax= 3.6e-02 nm, Epot= 2.54493e+05 Fmax= 9.11997e+04, atom= 1513\n", - "Step= 9, Dmax= 4.3e-02 nm, Epot= 1.57693e+05 Fmax= 1.98551e+05, atom= 544\n", + "Step= 9, Dmax= 4.3e-02 nm, Epot= 1.57693e+05 Fmax= 1.98552e+05, atom= 544\n", "Step= 10, Dmax= 5.2e-02 nm, Epot= 1.29573e+05 Fmax= 6.97811e+04, atom= 1043\n", - "Step= 11, Dmax= 6.2e-02 nm, Epot= 8.43732e+04 Fmax= 2.96444e+05, atom= 200\n", - "Step= 12, Dmax= 7.4e-02 nm, Epot= 7.16052e+04 Fmax= 2.00454e+04, atom= 200\n", - "Step= 13, Dmax= 8.9e-02 nm, Epot= 1.52005e+04 Fmax= 5.75866e+04, atom= 200\n", - "Step= 14, Dmax= 1.1e-01 nm, Epot= 7.52938e+03 Fmax= 2.23148e+04, atom= 200\n", - "Step= 15, Dmax= 1.3e-01 nm, Epot= -2.26040e+03 Fmax= 3.65168e+04, atom= 1107\n", - "Step= 16, Dmax= 1.5e-01 nm, Epot= -7.31706e+03 Fmax= 3.22986e+04, atom= 1107\n", - "Step= 17, Dmax= 1.8e-01 nm, Epot= -8.75316e+03 Fmax= 1.04774e+05, atom= 898\n", - "Step= 18, Dmax= 2.2e-01 nm, Epot= -1.05843e+04 Fmax= 7.90213e+04, atom= 818\n", - "Step= 20, Dmax= 1.3e-01 nm, Epot= -1.44389e+04 Fmax= 1.77137e+04, atom= 1591\n", - "Step= 22, Dmax= 8.0e-02 nm, Epot= -1.69180e+04 Fmax= 2.36072e+04, atom= 1591\n", - "Step= 23, Dmax= 9.6e-02 nm, Epot= -1.85682e+04 Fmax= 1.69728e+04, atom= 1267\n", - "Step= 24, Dmax= 1.2e-01 nm, Epot= -2.05149e+04 Fmax= 1.35047e+04, atom= 1586\n", - "Step= 26, Dmax= 6.9e-02 nm, Epot= -2.22957e+04 Fmax= 7.78833e+03, atom= 1606\n", - "Step= 27, Dmax= 8.3e-02 nm, Epot= -2.46065e+04 Fmax= 8.23724e+03, atom= 1606\n", - "Step= 28, Dmax= 9.9e-02 nm, Epot= -2.60463e+04 Fmax= 2.03930e+04, atom= 1586\n", - "Step= 29, Dmax= 1.2e-01 nm, Epot= -2.71109e+04 Fmax= 8.51178e+03, atom= 1267\n", - "Step= 30, Dmax= 1.4e-01 nm, Epot= -2.77852e+04 Fmax= 5.10263e+04, atom= 1490\n", - "Step= 31, Dmax= 1.7e-01 nm, Epot= -2.89093e+04 Fmax= 8.58695e+03, atom= 1446\n", - "Step= 32, Dmax= 2.1e-01 nm, Epot= -3.02288e+04 Fmax= 2.27389e+04, atom= 1550\n", - "Step= 34, Dmax= 1.2e-01 nm, Epot= -3.08778e+04 Fmax= 1.66821e+04, atom= 1550\n", - "Step= 35, Dmax= 1.5e-01 nm, Epot= -3.15210e+04 Fmax= 7.84232e+03, atom= 468\n", - "Step= 36, Dmax= 1.8e-01 nm, Epot= -3.26742e+04 Fmax= 4.75748e+03, atom= 1596\n", - "Step= 37, Dmax= 2.1e-01 nm, Epot= -3.33775e+04 Fmax= 3.33249e+04, atom= 1461\n", - "Step= 38, Dmax= 2.6e-01 nm, Epot= -3.44663e+04 Fmax= 4.50564e+03, atom= 1596\n", - "Step= 40, Dmax= 1.5e-01 nm, Epot= -3.54502e+04 Fmax= 1.55013e+03, atom= 430\n", - "Step= 41, Dmax= 1.8e-01 nm, Epot= -3.68978e+04 Fmax= 1.01688e+04, atom= 430\n", - "Step= 43, Dmax= 1.1e-01 nm, Epot= -3.73994e+04 Fmax= 2.71563e+03, atom= 1090\n", - "Step= 44, Dmax= 1.3e-01 nm, Epot= -3.78345e+04 Fmax= 2.32957e+03, atom= 1200\n", - "Step= 45, Dmax= 1.6e-01 nm, Epot= -3.80154e+04 Fmax= 6.23576e+03, atom= 1363\n", - "Step= 47, Dmax= 9.6e-02 nm, Epot= -3.85620e+04 Fmax= 2.23182e+03, atom= 867\n", - "Step= 48, Dmax= 1.1e-01 nm, Epot= -3.89186e+04 Fmax= 1.51575e+03, atom= 666\n", - "Step= 50, Dmax= 6.9e-02 nm, Epot= -3.92438e+04 Fmax= 1.20553e+03, atom= 1190\n", - "Step= 52, Dmax= 4.1e-02 nm, Epot= -3.94255e+04 Fmax= 1.81611e+03, atom= 1190\n", - "Step= 53, Dmax= 5.0e-02 nm, Epot= -3.95620e+04 Fmax= 1.81494e+03, atom= 1190\n", - "Step= 54, Dmax= 6.0e-02 nm, Epot= -3.96129e+04 Fmax= 3.54853e+03, atom= 1190\n", - "Step= 55, Dmax= 7.1e-02 nm, Epot= -3.97853e+04 Fmax= 1.91470e+03, atom= 652\n", - "Step= 57, Dmax= 4.3e-02 nm, Epot= -3.99181e+04 Fmax= 1.12190e+03, atom= 1469\n", - "Step= 58, Dmax= 5.1e-02 nm, Epot= -4.00826e+04 Fmax= 1.67277e+03, atom= 652\n", - "Step= 59, Dmax= 6.2e-02 nm, Epot= -4.01534e+04 Fmax= 2.68809e+03, atom= 652\n", - "Step= 60, Dmax= 7.4e-02 nm, Epot= -4.02825e+04 Fmax= 2.17815e+03, atom= 1190\n", - "Step= 61, Dmax= 8.9e-02 nm, Epot= -4.03034e+04 Fmax= 2.91113e+03, atom= 1190\n", - "Step= 63, Dmax= 5.3e-02 nm, Epot= -4.05242e+04 Fmax= 7.06199e+02, atom= 5920\n", - "Step= 64, Dmax= 6.4e-02 nm, Epot= -4.07516e+04 Fmax= 1.27266e+03, atom= 620\n", - "Step= 66, Dmax= 3.8e-02 nm, Epot= -4.08794e+04 Fmax= 1.06149e+03, atom= 620\n", - "Step= 67, Dmax= 4.6e-02 nm, Epot= -4.09733e+04 Fmax= 1.25278e+03, atom= 1190\n", + "Step= 11, Dmax= 6.2e-02 nm, Epot= 8.43733e+04 Fmax= 2.96448e+05, atom= 200\n", + "Step= 12, Dmax= 7.4e-02 nm, Epot= 7.16053e+04 Fmax= 2.00453e+04, atom= 200\n", + "Step= 13, Dmax= 8.9e-02 nm, Epot= 1.52004e+04 Fmax= 5.75859e+04, atom= 200\n", + "Step= 14, Dmax= 1.1e-01 nm, Epot= 7.52929e+03 Fmax= 2.23154e+04, atom= 200\n", + "Step= 15, Dmax= 1.3e-01 nm, Epot= -2.26025e+03 Fmax= 3.65146e+04, atom= 1107\n", + "Step= 16, Dmax= 1.5e-01 nm, Epot= -7.31692e+03 Fmax= 3.23004e+04, atom= 1107\n", + "Step= 17, Dmax= 1.8e-01 nm, Epot= -8.75253e+03 Fmax= 1.04774e+05, atom= 898\n", + "Step= 18, Dmax= 2.2e-01 nm, Epot= -1.05838e+04 Fmax= 7.90194e+04, atom= 818\n", + "Step= 20, Dmax= 1.3e-01 nm, Epot= -1.44387e+04 Fmax= 1.77139e+04, atom= 1591\n", + "Step= 22, Dmax= 8.0e-02 nm, Epot= -1.69178e+04 Fmax= 2.36072e+04, atom= 1591\n", + "Step= 23, Dmax= 9.6e-02 nm, Epot= -1.85681e+04 Fmax= 1.69728e+04, atom= 1267\n", + "Step= 24, Dmax= 1.2e-01 nm, Epot= -2.05149e+04 Fmax= 1.35050e+04, atom= 1586\n", + "Step= 26, Dmax= 6.9e-02 nm, Epot= -2.22956e+04 Fmax= 7.78836e+03, atom= 1606\n", + "Step= 27, Dmax= 8.3e-02 nm, Epot= -2.46064e+04 Fmax= 8.23711e+03, atom= 1606\n", + "Step= 28, Dmax= 9.9e-02 nm, Epot= -2.60463e+04 Fmax= 2.03933e+04, atom= 1586\n", + "Step= 29, Dmax= 1.2e-01 nm, Epot= -2.71109e+04 Fmax= 8.51193e+03, atom= 1267\n", + "Step= 30, Dmax= 1.4e-01 nm, Epot= -2.77852e+04 Fmax= 5.10258e+04, atom= 1490\n", + "Step= 31, Dmax= 1.7e-01 nm, Epot= -2.89093e+04 Fmax= 8.58690e+03, atom= 1446\n", + "Step= 32, Dmax= 2.1e-01 nm, Epot= -3.02287e+04 Fmax= 2.27404e+04, atom= 1550\n", + "Step= 34, Dmax= 1.2e-01 nm, Epot= -3.08777e+04 Fmax= 1.66820e+04, atom= 1550\n", + "Step= 35, Dmax= 1.5e-01 nm, Epot= -3.15210e+04 Fmax= 7.84227e+03, atom= 468\n", + "Step= 36, Dmax= 1.8e-01 nm, Epot= -3.26742e+04 Fmax= 4.75746e+03, atom= 1596\n", + "Step= 37, Dmax= 2.1e-01 nm, Epot= -3.33775e+04 Fmax= 3.33251e+04, atom= 1461\n", + "Step= 38, Dmax= 2.6e-01 nm, Epot= -3.44663e+04 Fmax= 4.50561e+03, atom= 1596\n", + "Step= 40, Dmax= 1.5e-01 nm, Epot= -3.54502e+04 Fmax= 1.55014e+03, atom= 430\n", + "Step= 41, Dmax= 1.8e-01 nm, Epot= -3.68978e+04 Fmax= 1.01690e+04, atom= 430\n", + "Step= 43, Dmax= 1.1e-01 nm, Epot= -3.73994e+04 Fmax= 2.71559e+03, atom= 1090\n", + "Step= 44, Dmax= 1.3e-01 nm, Epot= -3.78346e+04 Fmax= 2.32965e+03, atom= 1200\n", + "Step= 45, Dmax= 1.6e-01 nm, Epot= -3.80156e+04 Fmax= 6.23591e+03, atom= 1363\n", + "Step= 47, Dmax= 9.6e-02 nm, Epot= -3.85621e+04 Fmax= 2.23179e+03, atom= 867\n", + "Step= 48, Dmax= 1.1e-01 nm, Epot= -3.89186e+04 Fmax= 1.51574e+03, atom= 666\n", + "Step= 50, Dmax= 6.9e-02 nm, Epot= -3.92438e+04 Fmax= 1.20551e+03, atom= 1190\n", + "Step= 52, Dmax= 4.1e-02 nm, Epot= -3.94255e+04 Fmax= 1.81594e+03, atom= 1190\n", + "Step= 53, Dmax= 5.0e-02 nm, Epot= -3.95620e+04 Fmax= 1.81514e+03, atom= 1190\n", + "Step= 54, Dmax= 6.0e-02 nm, Epot= -3.96129e+04 Fmax= 3.54761e+03, atom= 1190\n", + "Step= 55, Dmax= 7.1e-02 nm, Epot= -3.97852e+04 Fmax= 1.91578e+03, atom= 652\n", + "Step= 57, Dmax= 4.3e-02 nm, Epot= -3.99180e+04 Fmax= 1.12184e+03, atom= 1469\n", + "Step= 58, Dmax= 5.1e-02 nm, Epot= -4.00826e+04 Fmax= 1.67238e+03, atom= 652\n", + "Step= 59, Dmax= 6.2e-02 nm, Epot= -4.01535e+04 Fmax= 2.68774e+03, atom= 652\n", + "Step= 60, Dmax= 7.4e-02 nm, Epot= -4.02825e+04 Fmax= 2.17868e+03, atom= 1190\n", + "Step= 61, Dmax= 8.9e-02 nm, Epot= -4.03033e+04 Fmax= 2.91221e+03, atom= 1190\n", + "Step= 63, Dmax= 5.3e-02 nm, Epot= -4.05242e+04 Fmax= 7.05796e+02, atom= 5920\n", + "Step= 64, Dmax= 6.4e-02 nm, Epot= -4.07518e+04 Fmax= 1.27201e+03, atom= 620\n", + "Step= 66, Dmax= 3.8e-02 nm, Epot= -4.08795e+04 Fmax= 1.06263e+03, atom= 620\n", + "Step= 67, Dmax= 4.6e-02 nm, Epot= -4.09734e+04 Fmax= 1.25273e+03, atom= 1190\n", "Step= 68, Dmax= 5.5e-02 nm, Epot= -4.10696e+04 Fmax= 1.23272e+03, atom= 652\n", - "Step= 69, Dmax= 6.6e-02 nm, Epot= -4.10937e+04 Fmax= 2.04367e+03, atom= 652\n", - "Step= 70, Dmax= 8.0e-02 nm, Epot= -4.11796e+04 Fmax= 2.15705e+03, atom= 652\n", - "Step= 72, Dmax= 4.8e-02 nm, Epot= -4.13411e+04 Fmax= 5.25685e+02, atom= 1469\n", - "Step= 73, Dmax= 5.7e-02 nm, Epot= -4.14434e+04 Fmax= 4.45001e+03, atom= 113\n", - "Step= 74, Dmax= 6.9e-02 nm, Epot= -4.15758e+04 Fmax= 1.05509e+03, atom= 170\n", - "Step= 75, Dmax= 8.3e-02 nm, Epot= -4.16118e+04 Fmax= 4.05136e+03, atom= 170\n", - "Step= 76, Dmax= 9.9e-02 nm, Epot= -4.17121e+04 Fmax= 1.42697e+03, atom= 113\n", - "Step= 78, Dmax= 5.9e-02 nm, Epot= -4.18215e+04 Fmax= 6.13638e+02, atom= 1281\n", - "Step= 79, Dmax= 7.1e-02 nm, Epot= -4.19450e+04 Fmax= 1.31910e+03, atom= 1281\n", - "Step= 81, Dmax= 4.3e-02 nm, Epot= -4.20505e+04 Fmax= 6.91802e+02, atom= 170\n", - "Step= 82, Dmax= 5.1e-02 nm, Epot= -4.21356e+04 Fmax= 8.32550e+02, atom= 170\n", - "Step= 83, Dmax= 6.2e-02 nm, Epot= -4.22091e+04 Fmax= 1.12090e+03, atom= 170\n", - "Step= 84, Dmax= 7.4e-02 nm, Epot= -4.22628e+04 Fmax= 1.29047e+03, atom= 170\n", - "Step= 85, Dmax= 8.9e-02 nm, Epot= -4.22998e+04 Fmax= 1.20931e+03, atom= 1281\n", - "Step= 87, Dmax= 5.3e-02 nm, Epot= -4.24262e+04 Fmax= 6.06238e+02, atom= 240\n", - "Step= 88, Dmax= 6.4e-02 nm, Epot= -4.24605e+04 Fmax= 1.74500e+03, atom= 850\n", - "Step= 89, Dmax= 7.7e-02 nm, Epot= -4.25572e+04 Fmax= 1.22862e+03, atom= 850\n", - "Step= 91, Dmax= 4.6e-02 nm, Epot= -4.26389e+04 Fmax= 4.53331e+02, atom= 70\n", - "Step= 92, Dmax= 5.5e-02 nm, Epot= -4.27303e+04 Fmax= 7.46617e+02, atom= 70\n", - "Step= 94, Dmax= 3.3e-02 nm, Epot= -4.27945e+04 Fmax= 3.51139e+02, atom= 1589\n", - "Step= 95, Dmax= 4.0e-02 nm, Epot= -4.28458e+04 Fmax= 1.50975e+03, atom= 1589\n", - "Step= 96, Dmax= 4.8e-02 nm, Epot= -4.29169e+04 Fmax= 4.34395e+02, atom= 434\n", - "Step= 97, Dmax= 5.7e-02 nm, Epot= -4.29790e+04 Fmax= 1.84347e+03, atom= 434\n", - "Step= 98, Dmax= 6.9e-02 nm, Epot= -4.30295e+04 Fmax= 6.99437e+02, atom= 1589\n", - "Step= 100, Dmax= 4.1e-02 nm, Epot= -4.30858e+04 Fmax= 3.84717e+02, atom= 3179\n", - "Step= 101, Dmax= 4.9e-02 nm, Epot= -4.31399e+04 Fmax= 1.11457e+03, atom= 1589\n", - "Step= 102, Dmax= 5.9e-02 nm, Epot= -4.31821e+04 Fmax= 1.23817e+03, atom= 1589\n", - "Step= 103, Dmax= 7.1e-02 nm, Epot= -4.32218e+04 Fmax= 9.44305e+02, atom= 434\n", - "Step= 104, Dmax= 8.5e-02 nm, Epot= -4.32496e+04 Fmax= 1.23802e+03, atom= 317\n", - "Step= 106, Dmax= 5.1e-02 nm, Epot= -4.33232e+04 Fmax= 2.80499e+02, atom= 421\n", - "Step= 107, Dmax= 6.2e-02 nm, Epot= -4.33684e+04 Fmax= 1.22256e+03, atom= 317\n", - "Step= 109, Dmax= 3.7e-02 nm, Epot= -4.34593e+04 Fmax= 3.28381e+02, atom= 434\n", - "Step= 110, Dmax= 4.4e-02 nm, Epot= -4.35167e+04 Fmax= 5.77616e+02, atom= 434\n", - "Step= 111, Dmax= 5.3e-02 nm, Epot= -4.35590e+04 Fmax= 4.92084e+02, atom= 434\n", - "Step= 112, Dmax= 6.4e-02 nm, Epot= -4.35752e+04 Fmax= 1.25946e+03, atom= 434\n", - "Step= 113, Dmax= 7.7e-02 nm, Epot= -4.36228e+04 Fmax= 6.72230e+02, atom= 434\n", - "Step= 115, Dmax= 4.6e-02 nm, Epot= -4.36728e+04 Fmax= 4.09361e+02, atom= 317\n", - "Step= 116, Dmax= 5.5e-02 nm, Epot= -4.37177e+04 Fmax= 4.93751e+02, atom= 317\n", - "Step= 118, Dmax= 3.3e-02 nm, Epot= -4.37555e+04 Fmax= 1.90875e+02, atom= 317\n", - "Step= 119, Dmax= 4.0e-02 nm, Epot= -4.37799e+04 Fmax= 8.72544e+02, atom= 317\n", - "Step= 120, Dmax= 4.8e-02 nm, Epot= -4.38416e+04 Fmax= 3.21396e+02, atom= 317\n", - "Step= 122, Dmax= 2.9e-02 nm, Epot= -4.38683e+04 Fmax= 3.75706e+02, atom= 983\n", - "Step= 123, Dmax= 3.4e-02 nm, Epot= -4.38805e+04 Fmax= 6.54084e+02, atom= 983\n", - "Step= 124, Dmax= 4.1e-02 nm, Epot= -4.39104e+04 Fmax= 6.00286e+02, atom= 983\n", - "Step= 125, Dmax= 4.9e-02 nm, Epot= -4.39152e+04 Fmax= 8.68779e+02, atom= 983\n", - "Step= 126, Dmax= 5.9e-02 nm, Epot= -4.39302e+04 Fmax= 1.08168e+03, atom= 983\n", - "Step= 127, Dmax= 7.1e-02 nm, Epot= -4.39395e+04 Fmax= 9.88661e+02, atom= 983\n", - "Step= 129, Dmax= 4.3e-02 nm, Epot= -4.39979e+04 Fmax= 3.41137e+02, atom= 939\n", - "Step= 130, Dmax= 5.1e-02 nm, Epot= -4.40179e+04 Fmax= 6.91514e+02, atom= 939\n", - "Step= 132, Dmax= 3.1e-02 nm, Epot= -4.40575e+04 Fmax= 3.17552e+02, atom= 983\n", - "Step= 133, Dmax= 3.7e-02 nm, Epot= -4.40739e+04 Fmax= 6.66329e+02, atom= 983\n", - "Step= 134, Dmax= 4.4e-02 nm, Epot= -4.40973e+04 Fmax= 4.71807e+02, atom= 983\n", - "Step= 136, Dmax= 2.7e-02 nm, Epot= -4.41213e+04 Fmax= 2.13679e+02, atom= 983\n", - "Step= 137, Dmax= 3.2e-02 nm, Epot= -4.41340e+04 Fmax= 8.04992e+02, atom= 983\n", - "Step= 138, Dmax= 3.8e-02 nm, Epot= -4.41653e+04 Fmax= 4.08978e+02, atom= 983\n", - "Step= 139, Dmax= 4.6e-02 nm, Epot= -4.41654e+04 Fmax= 9.12027e+02, atom= 983\n", - "Step= 140, Dmax= 5.5e-02 nm, Epot= -4.41841e+04 Fmax= 6.40748e+02, atom= 983\n", - "Step= 142, Dmax= 3.3e-02 nm, Epot= -4.42228e+04 Fmax= 1.94678e+02, atom= 1550\n", - "Step= 143, Dmax= 4.0e-02 nm, Epot= -4.42232e+04 Fmax= 9.91222e+02, atom= 983\n", - "Step= 144, Dmax= 4.8e-02 nm, Epot= -4.42676e+04 Fmax= 5.88017e+02, atom= 983\n", - "Step= 146, Dmax= 2.9e-02 nm, Epot= -4.42914e+04 Fmax= 2.00081e+02, atom= 292\n", - "Step= 147, Dmax= 3.4e-02 nm, Epot= -4.43066e+04 Fmax= 6.57932e+02, atom= 983\n", - "Step= 148, Dmax= 4.1e-02 nm, Epot= -4.43211e+04 Fmax= 6.61051e+02, atom= 983\n", - "Step= 149, Dmax= 4.9e-02 nm, Epot= -4.43348e+04 Fmax= 5.51796e+02, atom= 1550\n", - "Step= 151, Dmax= 3.0e-02 nm, Epot= -4.43616e+04 Fmax= 2.86698e+02, atom= 681\n", - "Step= 152, Dmax= 3.5e-02 nm, Epot= -4.43737e+04 Fmax= 6.52987e+02, atom= 681\n", - "Step= 153, Dmax= 4.3e-02 nm, Epot= -4.43882e+04 Fmax= 4.78678e+02, atom= 681\n", - "Step= 155, Dmax= 2.6e-02 nm, Epot= -4.44101e+04 Fmax= 1.28188e+02, atom= 983\n", - "Step= 156, Dmax= 3.1e-02 nm, Epot= -4.44202e+04 Fmax= 7.33390e+02, atom= 983\n", - "Step= 157, Dmax= 3.7e-02 nm, Epot= -4.44518e+04 Fmax= 3.99576e+02, atom= 681\n", - "Step= 159, Dmax= 2.2e-02 nm, Epot= -4.44669e+04 Fmax= 2.09813e+02, atom= 681\n", - "Step= 160, Dmax= 2.6e-02 nm, Epot= -4.44788e+04 Fmax= 5.11277e+02, atom= 681\n", - "Step= 161, Dmax= 3.2e-02 nm, Epot= -4.44914e+04 Fmax= 3.36731e+02, atom= 681\n", - "Step= 162, Dmax= 3.8e-02 nm, Epot= -4.44938e+04 Fmax= 7.53557e+02, atom= 681\n", - "Step= 163, Dmax= 4.6e-02 nm, Epot= -4.45092e+04 Fmax= 4.64951e+02, atom= 681\n", - "Step= 165, Dmax= 2.7e-02 nm, Epot= -4.45278e+04 Fmax= 1.18372e+02, atom= 983\n", - "Step= 167, Dmax= 1.6e-02 nm, Epot= -4.45403e+04 Fmax= 3.23636e+02, atom= 681\n", - "Step= 168, Dmax= 2.0e-02 nm, Epot= -4.45534e+04 Fmax= 1.92375e+02, atom= 681\n", - "Step= 169, Dmax= 2.4e-02 nm, Epot= -4.45599e+04 Fmax= 4.12217e+02, atom= 681\n", - "Step= 170, Dmax= 2.8e-02 nm, Epot= -4.45729e+04 Fmax= 3.01949e+02, atom= 681\n", - "Step= 172, Dmax= 1.7e-02 nm, Epot= -4.45842e+04 Fmax= 1.46158e+02, atom= 681\n", - "Step= 173, Dmax= 2.1e-02 nm, Epot= -4.45943e+04 Fmax= 3.90585e+02, atom= 681\n", - "Step= 174, Dmax= 2.5e-02 nm, Epot= -4.46044e+04 Fmax= 2.59083e+02, atom= 681\n", - "Step= 175, Dmax= 3.0e-02 nm, Epot= -4.46081e+04 Fmax= 5.38443e+02, atom= 681\n", - "Step= 176, Dmax= 3.5e-02 nm, Epot= -4.46187e+04 Fmax= 3.74000e+02, atom= 681\n", - "Step= 178, Dmax= 2.1e-02 nm, Epot= -4.46318e+04 Fmax= 9.02203e+01, atom= 983\n", - "Step= 179, Dmax= 2.6e-02 nm, Epot= -4.46325e+04 Fmax= 6.66137e+02, atom= 681\n", - "Step= 180, Dmax= 3.1e-02 nm, Epot= -4.46619e+04 Fmax= 1.99727e+02, atom= 681\n", - "Step= 182, Dmax= 1.8e-02 nm, Epot= -4.46696e+04 Fmax= 2.44846e+02, atom= 6810\n", - "Step= 183, Dmax= 2.2e-02 nm, Epot= -4.46765e+04 Fmax= 2.94585e+02, atom= 681\n", - "Step= 184, Dmax= 2.6e-02 nm, Epot= -4.46816e+04 Fmax= 3.47376e+02, atom= 681\n", - "Step= 185, Dmax= 3.2e-02 nm, Epot= -4.46868e+04 Fmax= 4.39946e+02, atom= 681\n", - "Step= 186, Dmax= 3.8e-02 nm, Epot= -4.46898e+04 Fmax= 4.71115e+02, atom= 681\n", - "Step= 187, Dmax= 4.6e-02 nm, Epot= -4.46898e+04 Fmax= 6.77977e+02, atom= 681\n", - "Step= 188, Dmax= 5.5e-02 nm, Epot= -4.46925e+04 Fmax= 6.10074e+02, atom= 681\n", - "Step= 190, Dmax= 3.3e-02 nm, Epot= -4.47210e+04 Fmax= 1.01508e+02, atom= 983\n", - "Step= 192, Dmax= 2.0e-02 nm, Epot= -4.47298e+04 Fmax= 2.69819e+02, atom= 681\n", - "Step= 193, Dmax= 2.4e-02 nm, Epot= -4.47359e+04 Fmax= 3.46552e+02, atom= 681\n", - "Step= 194, Dmax= 2.8e-02 nm, Epot= -4.47430e+04 Fmax= 3.27692e+02, atom= 681\n", - "Step= 196, Dmax= 1.7e-02 nm, Epot= -4.47558e+04 Fmax= 5.07418e+01, atom= 642\n", - "Step= 197, Dmax= 2.0e-02 nm, Epot= -4.47571e+04 Fmax= 6.92420e+02, atom= 642\n", - "Step= 198, Dmax= 2.5e-02 nm, Epot= -4.47880e+04 Fmax= 1.27053e+02, atom= 1455\n", - "Step= 200, Dmax= 1.5e-02 nm, Epot= -4.47949e+04 Fmax= 2.45018e+02, atom= 642\n", - "Step= 201, Dmax= 1.8e-02 nm, Epot= -4.48003e+04 Fmax= 1.99268e+02, atom= 642\n", - "Step= 202, Dmax= 2.1e-02 nm, Epot= -4.48046e+04 Fmax= 3.81867e+02, atom= 642\n", - "Step= 203, Dmax= 2.5e-02 nm, Epot= -4.48107e+04 Fmax= 2.66375e+02, atom= 642\n", - "Step= 204, Dmax= 3.1e-02 nm, Epot= -4.48110e+04 Fmax= 6.07559e+02, atom= 642\n", - "Step= 205, Dmax= 3.7e-02 nm, Epot= -4.48195e+04 Fmax= 3.41567e+02, atom= 642\n", - "Step= 207, Dmax= 2.2e-02 nm, Epot= -4.48299e+04 Fmax= 1.05062e+02, atom= 642\n", - "Step= 209, Dmax= 1.3e-02 nm, Epot= -4.48363e+04 Fmax= 2.31245e+02, atom= 642\n", - "Step= 210, Dmax= 1.6e-02 nm, Epot= -4.48430e+04 Fmax= 1.63280e+02, atom= 642\n", - "Step= 211, Dmax= 1.9e-02 nm, Epot= -4.48474e+04 Fmax= 2.83732e+02, atom= 642\n", - "Step= 212, Dmax= 2.3e-02 nm, Epot= -4.48535e+04 Fmax= 2.78904e+02, atom= 642\n", - "Step= 213, Dmax= 2.7e-02 nm, Epot= -4.48555e+04 Fmax= 3.67479e+02, atom= 642\n", - "Step= 214, Dmax= 3.3e-02 nm, Epot= -4.48593e+04 Fmax= 4.58425e+02, atom= 642\n", - "Step= 215, Dmax= 3.9e-02 nm, Epot= -4.48603e+04 Fmax= 4.68145e+02, atom= 642\n", - "Step= 217, Dmax= 2.4e-02 nm, Epot= -4.48776e+04 Fmax= 8.09518e+01, atom= 566\n", - "Step= 219, Dmax= 1.4e-02 nm, Epot= -4.48858e+04 Fmax= 2.02442e+02, atom= 809\n", - "Step= 220, Dmax= 1.7e-02 nm, Epot= -4.48911e+04 Fmax= 2.16388e+02, atom= 809\n", - "Step= 221, Dmax= 2.0e-02 nm, Epot= -4.48947e+04 Fmax= 2.72316e+02, atom= 809\n", - "Step= 222, Dmax= 2.5e-02 nm, Epot= -4.48976e+04 Fmax= 3.23222e+02, atom= 809\n", - "Step= 223, Dmax= 2.9e-02 nm, Epot= -4.48989e+04 Fmax= 3.85369e+02, atom= 809\n", - "Step= 225, Dmax= 1.8e-02 nm, Epot= -4.49146e+04 Fmax= 7.07322e+01, atom= 1517\n", - "Step= 226, Dmax= 2.1e-02 nm, Epot= -4.49244e+04 Fmax= 4.20600e+02, atom= 1517\n", - "Step= 227, Dmax= 2.5e-02 nm, Epot= -4.49333e+04 Fmax= 2.49944e+02, atom= 809\n", - "Step= 229, Dmax= 1.5e-02 nm, Epot= -4.49396e+04 Fmax= 9.11969e+01, atom= 809\n", - "Step= 230, Dmax= 1.8e-02 nm, Epot= -4.49417e+04 Fmax= 4.04562e+02, atom= 809\n", - "Step= 231, Dmax= 2.2e-02 nm, Epot= -4.49536e+04 Fmax= 1.37484e+02, atom= 809\n", - "Step= 233, Dmax= 1.3e-02 nm, Epot= -4.49582e+04 Fmax= 1.63833e+02, atom= 809\n", - "Step= 234, Dmax= 1.6e-02 nm, Epot= -4.49617e+04 Fmax= 2.04513e+02, atom= 809\n", - "Step= 235, Dmax= 1.9e-02 nm, Epot= -4.49640e+04 Fmax= 2.56307e+02, atom= 401\n", - "Step= 236, Dmax= 2.3e-02 nm, Epot= -4.49657e+04 Fmax= 3.34286e+02, atom= 401\n", - "Step= 237, Dmax= 2.7e-02 nm, Epot= -4.49688e+04 Fmax= 3.87506e+02, atom= 401\n", - "Step= 238, Dmax= 3.3e-02 nm, Epot= -4.49703e+04 Fmax= 4.62960e+02, atom= 401\n", - "Step= 240, Dmax= 2.0e-02 nm, Epot= -4.49872e+04 Fmax= 6.32842e+01, atom= 732\n", - "Step= 241, Dmax= 2.4e-02 nm, Epot= -4.49890e+04 Fmax= 6.36481e+02, atom= 401\n", - "Step= 242, Dmax= 2.8e-02 nm, Epot= -4.50072e+04 Fmax= 2.93148e+02, atom= 401\n", - "Step= 244, Dmax= 1.7e-02 nm, Epot= -4.50125e+04 Fmax= 1.27292e+02, atom= 401\n", - "Step= 245, Dmax= 2.0e-02 nm, Epot= -4.50138e+04 Fmax= 4.35828e+02, atom= 401\n", - "Step= 246, Dmax= 2.4e-02 nm, Epot= -4.50225e+04 Fmax= 2.00383e+02, atom= 401\n", - "Step= 248, Dmax= 1.5e-02 nm, Epot= -4.50270e+04 Fmax= 1.44593e+02, atom= 401\n", - "Step= 249, Dmax= 1.8e-02 nm, Epot= -4.50292e+04 Fmax= 3.14123e+02, atom= 401\n", - "Step= 250, Dmax= 2.1e-02 nm, Epot= -4.50349e+04 Fmax= 2.31536e+02, atom= 401\n", - "Step= 252, Dmax= 1.3e-02 nm, Epot= -4.50402e+04 Fmax= 8.56108e+01, atom= 401\n", - "Step= 253, Dmax= 1.5e-02 nm, Epot= -4.50449e+04 Fmax= 3.04497e+02, atom= 401\n", - "Step= 254, Dmax= 1.8e-02 nm, Epot= -4.50510e+04 Fmax= 1.61504e+02, atom= 401\n", - "Step= 256, Dmax= 1.1e-02 nm, Epot= -4.50551e+04 Fmax= 1.01147e+02, atom= 401\n", - "Step= 257, Dmax= 1.3e-02 nm, Epot= -4.50588e+04 Fmax= 2.37717e+02, atom= 401\n", - "Step= 258, Dmax= 1.6e-02 nm, Epot= -4.50637e+04 Fmax= 1.64128e+02, atom= 401\n", - "Step= 259, Dmax= 1.9e-02 nm, Epot= -4.50650e+04 Fmax= 3.18171e+02, atom= 401\n", - "Step= 260, Dmax= 2.3e-02 nm, Epot= -4.50699e+04 Fmax= 2.68223e+02, atom= 401\n", - "Step= 262, Dmax= 1.4e-02 nm, Epot= -4.50763e+04 Fmax= 7.52588e+01, atom= 401\n", - "Step= 263, Dmax= 1.6e-02 nm, Epot= -4.50810e+04 Fmax= 3.45060e+02, atom= 401\n", - "Step= 264, Dmax= 2.0e-02 nm, Epot= -4.50880e+04 Fmax= 1.59837e+02, atom= 401\n", - "Step= 266, Dmax= 1.2e-02 nm, Epot= -4.50918e+04 Fmax= 1.20073e+02, atom= 401\n", - "Step= 267, Dmax= 1.4e-02 nm, Epot= -4.50946e+04 Fmax= 2.39634e+02, atom= 401\n", - "Step= 268, Dmax= 1.7e-02 nm, Epot= -4.50990e+04 Fmax= 1.90055e+02, atom= 401\n", - "Step= 269, Dmax= 2.0e-02 nm, Epot= -4.50997e+04 Fmax= 3.24806e+02, atom= 401\n", - "Step= 270, Dmax= 2.4e-02 nm, Epot= -4.51036e+04 Fmax= 3.05721e+02, atom= 401\n", - "Step= 272, Dmax= 1.5e-02 nm, Epot= -4.51111e+04 Fmax= 6.60527e+01, atom= 401\n", - "Step= 273, Dmax= 1.8e-02 nm, Epot= -4.51161e+04 Fmax= 3.82814e+02, atom= 401\n", - "Step= 274, Dmax= 2.1e-02 nm, Epot= -4.51237e+04 Fmax= 1.63521e+02, atom= 401\n", - "Step= 276, Dmax= 1.3e-02 nm, Epot= -4.51273e+04 Fmax= 1.36521e+02, atom= 401\n", - "Step= 277, Dmax= 1.5e-02 nm, Epot= -4.51294e+04 Fmax= 2.45335e+02, atom= 401\n", - "Step= 278, Dmax= 1.8e-02 nm, Epot= -4.51333e+04 Fmax= 2.14659e+02, atom= 401\n", - "Step= 279, Dmax= 2.2e-02 nm, Epot= -4.51336e+04 Fmax= 3.34622e+02, atom= 401\n", - "Step= 280, Dmax= 2.6e-02 nm, Epot= -4.51364e+04 Fmax= 3.46212e+02, atom= 401\n", - "Step= 282, Dmax= 1.6e-02 nm, Epot= -4.51453e+04 Fmax= 5.70057e+01, atom= 401\n", - "Step= 283, Dmax= 1.9e-02 nm, Epot= -4.51516e+04 Fmax= 4.16424e+02, atom= 401\n", - "Step= 284, Dmax= 2.3e-02 nm, Epot= -4.51593e+04 Fmax= 1.73258e+02, atom= 401\n", - "Step= 286, Dmax= 1.4e-02 nm, Epot= -4.51626e+04 Fmax= 1.52974e+02, atom= 401\n", - "Step= 287, Dmax= 1.6e-02 nm, Epot= -4.51643e+04 Fmax= 2.52309e+02, atom= 401\n", - "Step= 288, Dmax= 2.0e-02 nm, Epot= -4.51675e+04 Fmax= 2.42247e+02, atom= 401\n", - "Step= 290, Dmax= 1.2e-02 nm, Epot= -4.51730e+04 Fmax= 5.38744e+01, atom= 401\n", - "Step= 291, Dmax= 1.4e-02 nm, Epot= -4.51789e+04 Fmax= 2.88017e+02, atom= 401\n", - "Step= 292, Dmax= 1.7e-02 nm, Epot= -4.51843e+04 Fmax= 1.35095e+02, atom= 401\n", - "Step= 294, Dmax= 1.0e-02 nm, Epot= -4.51874e+04 Fmax= 1.07492e+02, atom= 401\n", - "Step= 295, Dmax= 1.2e-02 nm, Epot= -4.51899e+04 Fmax= 1.94901e+02, atom= 401\n", - "Step= 296, Dmax= 1.5e-02 nm, Epot= -4.51932e+04 Fmax= 1.70760e+02, atom= 401\n", - "Step= 297, Dmax= 1.8e-02 nm, Epot= -4.51944e+04 Fmax= 2.63306e+02, atom= 401\n", - "Step= 298, Dmax= 2.1e-02 nm, Epot= -4.51971e+04 Fmax= 2.73339e+02, atom= 401\n", - "Step= 299, Dmax= 2.5e-02 nm, Epot= -4.51971e+04 Fmax= 3.51506e+02, atom= 401\n", - "Step= 301, Dmax= 1.5e-02 nm, Epot= -4.52067e+04 Fmax= 5.00179e+01, atom= 732\n", - "Step= 302, Dmax= 1.8e-02 nm, Epot= -4.52134e+04 Fmax= 3.31663e+02, atom= 732\n", - "Step= 303, Dmax= 2.2e-02 nm, Epot= -4.52186e+04 Fmax= 2.61202e+02, atom= 1356\n", - "Step= 305, Dmax= 1.3e-02 nm, Epot= -4.52239e+04 Fmax= 7.50971e+01, atom= 401\n", - "Step= 306, Dmax= 1.6e-02 nm, Epot= -4.52271e+04 Fmax= 3.02770e+02, atom= 401\n", - "Step= 307, Dmax= 1.9e-02 nm, Epot= -4.52323e+04 Fmax= 1.51597e+02, atom= 401\n", - "Step= 309, Dmax= 1.1e-02 nm, Epot= -4.52355e+04 Fmax= 1.13761e+02, atom= 401\n", - "Step= 310, Dmax= 1.4e-02 nm, Epot= -4.52372e+04 Fmax= 2.18595e+02, atom= 401\n", - "Step= 311, Dmax= 1.6e-02 nm, Epot= -4.52407e+04 Fmax= 1.88675e+02, atom= 401\n", - "Step= 312, Dmax= 2.0e-02 nm, Epot= -4.52410e+04 Fmax= 2.86985e+02, atom= 401\n", - "Step= 313, Dmax= 2.3e-02 nm, Epot= -4.52431e+04 Fmax= 3.11899e+02, atom= 401\n", - "Step= 315, Dmax= 1.4e-02 nm, Epot= -4.52510e+04 Fmax= 4.49427e+01, atom= 401\n", - "Step= 316, Dmax= 1.7e-02 nm, Epot= -4.52589e+04 Fmax= 3.31565e+02, atom= 401\n", - "Step= 317, Dmax= 2.0e-02 nm, Epot= -4.52642e+04 Fmax= 1.64041e+02, atom= 1356\n", - "Step= 319, Dmax= 1.2e-02 nm, Epot= -4.52673e+04 Fmax= 1.24027e+02, atom= 401\n", - "Step= 320, Dmax= 1.5e-02 nm, Epot= -4.52684e+04 Fmax= 2.30370e+02, atom= 1356\n", - "Step= 321, Dmax= 1.8e-02 nm, Epot= -4.52718e+04 Fmax= 2.02402e+02, atom= 401\n", - "Step= 323, Dmax= 1.1e-02 nm, Epot= -4.52763e+04 Fmax= 5.69089e+01, atom= 4016\n", - "Step= 324, Dmax= 1.3e-02 nm, Epot= -4.52803e+04 Fmax= 2.35743e+02, atom= 401\n", - "Step= 325, Dmax= 1.5e-02 nm, Epot= -4.52845e+04 Fmax= 1.23375e+02, atom= 1356\n", - "Step= 327, Dmax= 9.1e-03 nm, Epot= -4.52873e+04 Fmax= 8.89979e+01, atom= 401\n", - "Step= 328, Dmax= 1.1e-02 nm, Epot= -4.52894e+04 Fmax= 1.75425e+02, atom= 1356\n", - "Step= 329, Dmax= 1.3e-02 nm, Epot= -4.52925e+04 Fmax= 1.40784e+02, atom= 1356\n", - "Step= 330, Dmax= 1.6e-02 nm, Epot= -4.52932e+04 Fmax= 2.40298e+02, atom= 1356\n", - "Step= 331, Dmax= 1.9e-02 nm, Epot= -4.52962e+04 Fmax= 2.16653e+02, atom= 1356\n", - "Step= 333, Dmax= 1.1e-02 nm, Epot= -4.53011e+04 Fmax= 5.95828e+01, atom= 4016\n", - "Step= 334, Dmax= 1.4e-02 nm, Epot= -4.53043e+04 Fmax= 2.50744e+02, atom= 401\n", - "Step= 335, Dmax= 1.6e-02 nm, Epot= -4.53087e+04 Fmax= 1.33888e+02, atom= 1356\n", - "Step= 337, Dmax= 9.8e-03 nm, Epot= -4.53114e+04 Fmax= 9.00042e+01, atom= 1356\n", - "Step= 338, Dmax= 1.2e-02 nm, Epot= -4.53128e+04 Fmax= 1.95609e+02, atom= 1356\n", - "Step= 339, Dmax= 1.4e-02 nm, Epot= -4.53162e+04 Fmax= 1.40319e+02, atom= 1356\n", - "Step= 341, Dmax= 8.4e-03 nm, Epot= -4.53191e+04 Fmax= 5.90424e+01, atom= 4016\n", - "Step= 342, Dmax= 1.0e-02 nm, Epot= -4.53217e+04 Fmax= 1.77152e+02, atom= 401\n", - "Step= 343, Dmax= 1.2e-02 nm, Epot= -4.53249e+04 Fmax= 1.07718e+02, atom= 1356\n", - "Step= 344, Dmax= 1.5e-02 nm, Epot= -4.53251e+04 Fmax= 2.43520e+02, atom= 401\n", - "Step= 345, Dmax= 1.8e-02 nm, Epot= -4.53290e+04 Fmax= 1.67318e+02, atom= 1356\n", - "Step= 347, Dmax= 1.1e-02 nm, Epot= -4.53323e+04 Fmax= 7.74304e+01, atom= 732\n", - "Step= 348, Dmax= 1.3e-02 nm, Epot= -4.53333e+04 Fmax= 2.19156e+02, atom= 1356\n", - "Step= 349, Dmax= 1.5e-02 nm, Epot= -4.53371e+04 Fmax= 1.41075e+02, atom= 1356\n", - "Step= 351, Dmax= 9.1e-03 nm, Epot= -4.53399e+04 Fmax= 6.69161e+01, atom= 4016\n", - "Step= 352, Dmax= 1.1e-02 nm, Epot= -4.53415e+04 Fmax= 1.85721e+02, atom= 401\n", - "Step= 353, Dmax= 1.3e-02 nm, Epot= -4.53448e+04 Fmax= 1.18214e+02, atom= 1356\n", - "Step= 355, Dmax= 7.8e-03 nm, Epot= -4.53472e+04 Fmax= 6.13028e+01, atom= 732\n", - "Step= 356, Dmax= 9.4e-03 nm, Epot= -4.53491e+04 Fmax= 1.58820e+02, atom= 1356\n", - "Step= 357, Dmax= 1.1e-02 nm, Epot= -4.53519e+04 Fmax= 1.03229e+02, atom= 1356\n", - "Step= 358, Dmax= 1.4e-02 nm, Epot= -4.53522e+04 Fmax= 2.17340e+02, atom= 1356\n", - "Step= 359, Dmax= 1.6e-02 nm, Epot= -4.53554e+04 Fmax= 1.58522e+02, atom= 1356\n", - "Step= 361, Dmax= 9.8e-03 nm, Epot= -4.53585e+04 Fmax= 6.23680e+01, atom= 401\n", - "Step= 362, Dmax= 1.2e-02 nm, Epot= -4.53596e+04 Fmax= 2.04066e+02, atom= 401\n", - "Step= 363, Dmax= 1.4e-02 nm, Epot= -4.53633e+04 Fmax= 1.21447e+02, atom= 1356\n", - "Step= 365, Dmax= 8.4e-03 nm, Epot= -4.53657e+04 Fmax= 6.97432e+01, atom= 7326\n", - "Step= 366, Dmax= 1.0e-02 nm, Epot= -4.53672e+04 Fmax= 1.61126e+02, atom= 732\n", - "Step= 367, Dmax= 1.2e-02 nm, Epot= -4.53698e+04 Fmax= 1.12871e+02, atom= 1356\n", - "Step= 369, Dmax= 7.3e-03 nm, Epot= -4.53721e+04 Fmax= 4.85567e+01, atom= 1356\n", - "Step= 370, Dmax= 8.7e-03 nm, Epot= -4.53740e+04 Fmax= 1.49619e+02, atom= 1356\n", - "Step= 371, Dmax= 1.0e-02 nm, Epot= -4.53769e+04 Fmax= 9.05348e+01, atom= 1356\n", - "Step= 372, Dmax= 1.3e-02 nm, Epot= -4.53771e+04 Fmax= 1.91229e+02, atom= 1356\n", - "Step= 373, Dmax= 1.5e-02 nm, Epot= -4.53800e+04 Fmax= 1.54674e+02, atom= 732\n", - "Step= 375, Dmax= 9.1e-03 nm, Epot= -4.53832e+04 Fmax= 5.34967e+01, atom= 7326\n", - "Step= 376, Dmax= 1.1e-02 nm, Epot= -4.53848e+04 Fmax= 1.88271e+02, atom= 732\n", - "Step= 377, Dmax= 1.3e-02 nm, Epot= -4.53881e+04 Fmax= 1.03203e+02, atom= 732\n", - "Step= 379, Dmax= 7.8e-03 nm, Epot= -4.53902e+04 Fmax= 6.70056e+01, atom= 732\n", - "Step= 380, Dmax= 9.4e-03 nm, Epot= -4.53914e+04 Fmax= 1.40503e+02, atom= 732\n", - "Step= 381, Dmax= 1.1e-02 nm, Epot= -4.53938e+04 Fmax= 1.13925e+02, atom= 732\n", - "Step= 382, Dmax= 1.4e-02 nm, Epot= -4.53938e+04 Fmax= 1.82442e+02, atom= 732\n", - "Step= 383, Dmax= 1.6e-02 nm, Epot= -4.53956e+04 Fmax= 1.86432e+02, atom= 732\n", - "Step= 385, Dmax= 9.7e-03 nm, Epot= -4.54002e+04 Fmax= 3.45548e+01, atom= 732\n", - "Step= 386, Dmax= 1.2e-02 nm, Epot= -4.54021e+04 Fmax= 2.22666e+02, atom= 732\n", - "Step= 387, Dmax= 1.4e-02 nm, Epot= -4.54072e+04 Fmax= 9.98106e+01, atom= 1264\n", - "Step= 389, Dmax= 8.4e-03 nm, Epot= -4.54092e+04 Fmax= 8.52490e+01, atom= 1264\n", - "Step= 390, Dmax= 1.0e-02 nm, Epot= -4.54101e+04 Fmax= 1.42023e+02, atom= 1264\n", - "Step= 391, Dmax= 1.2e-02 nm, Epot= -4.54122e+04 Fmax= 1.32120e+02, atom= 1264\n", - "Step= 392, Dmax= 1.5e-02 nm, Epot= -4.54123e+04 Fmax= 1.95726e+02, atom= 1264\n", - "Step= 393, Dmax= 1.7e-02 nm, Epot= -4.54141e+04 Fmax= 2.01007e+02, atom= 1264\n", - "Step= 395, Dmax= 1.0e-02 nm, Epot= -4.54190e+04 Fmax= 4.75607e+01, atom= 5824\n", - "Step= 396, Dmax= 1.3e-02 nm, Epot= -4.54211e+04 Fmax= 2.24722e+02, atom= 582\n", - "Step= 397, Dmax= 1.5e-02 nm, Epot= -4.54246e+04 Fmax= 1.24923e+02, atom= 1264\n", - "Step= 399, Dmax= 9.0e-03 nm, Epot= -4.54267e+04 Fmax= 6.83893e+01, atom= 1264\n", - "Step= 400, Dmax= 1.1e-02 nm, Epot= -4.54277e+04 Fmax= 1.77135e+02, atom= 1264\n", - "Step= 401, Dmax= 1.3e-02 nm, Epot= -4.54306e+04 Fmax= 1.16403e+02, atom= 1264\n", - "Step= 403, Dmax= 7.8e-03 nm, Epot= -4.54327e+04 Fmax= 5.91627e+01, atom= 1264\n", - "Step= 404, Dmax= 9.4e-03 nm, Epot= -4.54344e+04 Fmax= 1.60136e+02, atom= 1264\n", - "Step= 405, Dmax= 1.1e-02 nm, Epot= -4.54369e+04 Fmax= 9.59752e+01, atom= 1264\n", - "Step= 406, Dmax= 1.4e-02 nm, Epot= -4.54372e+04 Fmax= 2.22145e+02, atom= 1264\n", - "Step= 407, Dmax= 1.6e-02 nm, Epot= -4.54403e+04 Fmax= 1.46206e+02, atom= 1264\n", - "Step= 409, Dmax= 9.7e-03 nm, Epot= -4.54429e+04 Fmax= 6.10649e+01, atom= 1264\n", - "Step= 410, Dmax= 1.2e-02 nm, Epot= -4.54435e+04 Fmax= 2.10118e+02, atom= 1264\n", - "Step= 411, Dmax= 1.4e-02 nm, Epot= -4.54476e+04 Fmax= 1.10080e+02, atom= 1264\n", - "Step= 413, Dmax= 8.4e-03 nm, Epot= -4.54496e+04 Fmax= 7.58745e+01, atom= 1264\n", - "Step= 414, Dmax= 1.0e-02 nm, Epot= -4.54509e+04 Fmax= 1.59076e+02, atom= 1264\n", - "Step= 415, Dmax= 1.2e-02 nm, Epot= -4.54533e+04 Fmax= 1.14893e+02, atom= 1264\n", - "Step= 416, Dmax= 1.5e-02 nm, Epot= -4.54533e+04 Fmax= 2.25622e+02, atom= 1264\n", - "Step= 417, Dmax= 1.7e-02 nm, Epot= -4.54562e+04 Fmax= 1.69988e+02, atom= 1264\n", - "Step= 419, Dmax= 1.0e-02 nm, Epot= -4.54596e+04 Fmax= 5.53755e+01, atom= 7184\n", - "Step= 420, Dmax= 1.3e-02 nm, Epot= -4.54597e+04 Fmax= 2.36358e+02, atom= 1264\n", - "Step= 421, Dmax= 1.5e-02 nm, Epot= -4.54650e+04 Fmax= 1.14802e+02, atom= 1264\n", - "Step= 423, Dmax= 9.0e-03 nm, Epot= -4.54671e+04 Fmax= 8.30082e+01, atom= 1264\n", - "Step= 424, Dmax= 1.1e-02 nm, Epot= -4.54682e+04 Fmax= 1.71070e+02, atom= 1264\n", - "Step= 425, Dmax= 1.3e-02 nm, Epot= -4.54709e+04 Fmax= 1.23981e+02, atom= 1264\n", - "Step= 427, Dmax= 7.8e-03 nm, Epot= -4.54735e+04 Fmax= 4.69152e+01, atom= 1264\n", - "Step= 428, Dmax= 9.4e-03 nm, Epot= -4.54754e+04 Fmax= 1.66723e+02, atom= 1264\n", - "Step= 429, Dmax= 1.1e-02 nm, Epot= -4.54789e+04 Fmax= 9.07986e+01, atom= 1264\n", - "Step= 431, Dmax= 6.7e-03 nm, Epot= -4.54810e+04 Fmax= 5.99520e+01, atom= 1264\n", - "Step= 432, Dmax= 8.1e-03 nm, Epot= -4.54829e+04 Fmax= 1.29197e+02, atom= 1264\n", - "Step= 433, Dmax= 9.7e-03 nm, Epot= -4.54854e+04 Fmax= 9.15278e+01, atom= 1264\n", - "Step= 434, Dmax= 1.2e-02 nm, Epot= -4.54863e+04 Fmax= 1.81738e+02, atom= 1264\n", - "Step= 435, Dmax= 1.4e-02 nm, Epot= -4.54892e+04 Fmax= 1.37133e+02, atom= 1264\n", - "Step= 437, Dmax= 8.4e-03 nm, Epot= -4.54922e+04 Fmax= 4.61792e+01, atom= 1264\n", - "Step= 438, Dmax= 1.0e-02 nm, Epot= -4.54938e+04 Fmax= 1.91067e+02, atom= 1264\n", - "Step= 439, Dmax= 1.2e-02 nm, Epot= -4.54983e+04 Fmax= 8.91475e+01, atom= 1264\n", - "Step= 441, Dmax= 7.2e-03 nm, Epot= -4.55005e+04 Fmax= 7.20804e+01, atom= 1264\n", - "Step= 442, Dmax= 8.7e-03 nm, Epot= -4.55023e+04 Fmax= 1.30895e+02, atom= 1264\n", - "Step= 443, Dmax= 1.0e-02 nm, Epot= -4.55048e+04 Fmax= 1.06668e+02, atom= 1264\n", - "Step= 444, Dmax= 1.3e-02 nm, Epot= -4.55056e+04 Fmax= 1.86899e+02, atom= 1264\n", - "Step= 445, Dmax= 1.5e-02 nm, Epot= -4.55084e+04 Fmax= 1.56771e+02, atom= 1264\n", - "Step= 447, Dmax= 9.0e-03 nm, Epot= -4.55121e+04 Fmax= 4.47535e+01, atom= 7184\n", - "Step= 448, Dmax= 1.1e-02 nm, Epot= -4.55141e+04 Fmax= 1.99787e+02, atom= 1264\n", - "Step= 449, Dmax= 1.3e-02 nm, Epot= -4.55189e+04 Fmax= 1.06720e+02, atom= 1264\n", - "Step= 451, Dmax= 7.8e-03 nm, Epot= -4.55214e+04 Fmax= 6.72726e+01, atom= 1264\n", - "Step= 452, Dmax= 9.4e-03 nm, Epot= -4.55231e+04 Fmax= 1.55689e+02, atom= 1264\n", - "Step= 453, Dmax= 1.1e-02 nm, Epot= -4.55262e+04 Fmax= 1.03024e+02, atom= 1264\n", - "Step= 454, Dmax= 1.3e-02 nm, Epot= -4.55267e+04 Fmax= 2.17718e+02, atom= 1264\n", - "Step= 455, Dmax= 1.6e-02 nm, Epot= -4.55304e+04 Fmax= 1.55432e+02, atom= 1264\n", - "Step= 457, Dmax= 9.7e-03 nm, Epot= -4.55338e+04 Fmax= 5.67265e+01, atom= 7184\n", - "Step= 458, Dmax= 1.2e-02 nm, Epot= -4.55349e+04 Fmax= 2.21905e+02, atom= 1264\n", - "Step= 459, Dmax= 1.4e-02 nm, Epot= -4.55402e+04 Fmax= 1.05630e+02, atom= 1264\n", - "Step= 461, Dmax= 8.4e-03 nm, Epot= -4.55426e+04 Fmax= 8.11209e+01, atom= 1264\n", - "Step= 462, Dmax= 1.0e-02 nm, Epot= -4.55444e+04 Fmax= 1.56235e+02, atom= 1264\n", - "Step= 463, Dmax= 1.2e-02 nm, Epot= -4.55473e+04 Fmax= 1.20712e+02, atom= 1264\n", - "Step= 464, Dmax= 1.4e-02 nm, Epot= -4.55478e+04 Fmax= 2.22606e+02, atom= 1264\n", - "Step= 465, Dmax= 1.7e-02 nm, Epot= -4.55511e+04 Fmax= 1.77102e+02, atom= 1264\n", - "Step= 467, Dmax= 1.0e-02 nm, Epot= -4.55550e+04 Fmax= 5.61709e+01, atom= 7184\n", - "Step= 468, Dmax= 1.3e-02 nm, Epot= -4.55566e+04 Fmax= 2.26963e+02, atom= 1264\n", - "Step= 469, Dmax= 1.5e-02 nm, Epot= -4.55615e+04 Fmax= 1.29722e+02, atom= 1264\n", - "Step= 471, Dmax= 9.0e-03 nm, Epot= -4.55642e+04 Fmax= 7.08086e+01, atom= 1264\n", - "Step= 472, Dmax= 1.1e-02 nm, Epot= -4.55658e+04 Fmax= 1.92649e+02, atom= 1264\n", - "Step= 473, Dmax= 1.3e-02 nm, Epot= -4.55694e+04 Fmax= 1.08901e+02, atom= 1264\n", - "Step= 475, Dmax= 7.8e-03 nm, Epot= -4.55718e+04 Fmax= 6.45256e+01, atom= 1264\n", - "Step= 476, Dmax= 9.3e-03 nm, Epot= -4.55739e+04 Fmax= 1.48044e+02, atom= 1264\n", - "Step= 477, Dmax= 1.1e-02 nm, Epot= -4.55767e+04 Fmax= 1.10633e+02, atom= 1264\n", - "Step= 478, Dmax= 1.3e-02 nm, Epot= -4.55776e+04 Fmax= 1.95536e+02, atom= 1264\n", - "Step= 479, Dmax= 1.6e-02 nm, Epot= -4.55803e+04 Fmax= 1.76651e+02, atom= 1264\n", - "Step= 481, Dmax= 9.7e-03 nm, Epot= -4.55839e+04 Fmax= 5.26737e+01, atom= 5824\n", - "Step= 482, Dmax= 1.2e-02 nm, Epot= -4.55866e+04 Fmax= 2.10209e+02, atom= 1264\n", - "Step= 483, Dmax= 1.4e-02 nm, Epot= -4.55900e+04 Fmax= 1.18189e+02, atom= 1264\n", - "Step= 485, Dmax= 8.4e-03 nm, Epot= -4.55924e+04 Fmax= 6.57998e+01, atom= 1264\n", - "Step= 486, Dmax= 1.0e-02 nm, Epot= -4.55942e+04 Fmax= 1.63159e+02, atom= 1264\n", - "Step= 487, Dmax= 1.2e-02 nm, Epot= -4.55971e+04 Fmax= 1.14192e+02, atom= 1264\n", - "Step= 488, Dmax= 1.4e-02 nm, Epot= -4.55974e+04 Fmax= 2.13428e+02, atom= 1264\n", - "Step= 489, Dmax= 1.7e-02 nm, Epot= -4.56001e+04 Fmax= 1.85925e+02, atom= 1264\n", - "Step= 491, Dmax= 1.0e-02 nm, Epot= -4.56038e+04 Fmax= 5.90512e+01, atom= 5824\n", - "Step= 492, Dmax= 1.2e-02 nm, Epot= -4.56054e+04 Fmax= 2.24859e+02, atom= 1264\n", - "Step= 493, Dmax= 1.5e-02 nm, Epot= -4.56090e+04 Fmax= 1.26452e+02, atom= 1264\n", - "Step= 495, Dmax= 9.0e-03 nm, Epot= -4.56113e+04 Fmax= 6.98403e+01, atom= 1264\n", - "Step= 496, Dmax= 1.1e-02 nm, Epot= -4.56125e+04 Fmax= 1.74811e+02, atom= 1264\n", - "Step= 497, Dmax= 1.3e-02 nm, Epot= -4.56154e+04 Fmax= 1.22608e+02, atom= 1264\n", - "Step= 499, Dmax= 7.8e-03 nm, Epot= -4.56176e+04 Fmax= 5.37046e+01, atom= 5824\n", - "Step= 500, Dmax= 9.3e-03 nm, Epot= -4.56195e+04 Fmax= 1.67245e+02, atom= 1264\n", - "Step= 501, Dmax= 1.1e-02 nm, Epot= -4.56222e+04 Fmax= 8.98307e+01, atom= 1264\n", - "Step= 502, Dmax= 1.3e-02 nm, Epot= -4.56222e+04 Fmax= 2.34486e+02, atom= 1264\n", - "Step= 503, Dmax= 1.6e-02 nm, Epot= -4.56258e+04 Fmax= 1.36234e+02, atom= 1264\n", - "Step= 505, Dmax= 9.7e-03 nm, Epot= -4.56282e+04 Fmax= 7.40982e+01, atom= 1264\n", - "Step= 506, Dmax= 1.2e-02 nm, Epot= -4.56287e+04 Fmax= 1.89739e+02, atom= 1264\n", - "Step= 507, Dmax= 1.4e-02 nm, Epot= -4.56318e+04 Fmax= 1.30278e+02, atom= 1264\n", - "Step= 509, Dmax= 8.3e-03 nm, Epot= -4.56342e+04 Fmax= 5.96627e+01, atom= 5824\n", - "Step= 510, Dmax= 1.0e-02 nm, Epot= -4.56353e+04 Fmax= 1.74925e+02, atom= 1264\n", - "Step= 511, Dmax= 1.2e-02 nm, Epot= -4.56382e+04 Fmax= 1.00090e+02, atom= 1264\n", - "Step= 513, Dmax= 7.2e-03 nm, Epot= -4.56402e+04 Fmax= 5.99708e+01, atom= 1264\n", - "Step= 514, Dmax= 8.7e-03 nm, Epot= -4.56414e+04 Fmax= 1.32142e+02, atom= 1264\n", - "Step= 515, Dmax= 1.0e-02 nm, Epot= -4.56435e+04 Fmax= 1.06018e+02, atom= 1264\n", - "Step= 517, Dmax= 6.2e-03 nm, Epot= -4.56457e+04 Fmax= 3.76699e+01, atom= 5824\n", - "Step= 518, Dmax= 7.5e-03 nm, Epot= -4.56476e+04 Fmax= 1.31954e+02, atom= 1264\n", - "Step= 519, Dmax= 9.0e-03 nm, Epot= -4.56502e+04 Fmax= 7.45799e+01, atom= 626\n", - "Step= 521, Dmax= 5.4e-03 nm, Epot= -4.56519e+04 Fmax= 5.08350e+01, atom= 626\n", - "Step= 522, Dmax= 6.5e-03 nm, Epot= -4.56533e+04 Fmax= 1.04445e+02, atom= 626\n", - "Step= 523, Dmax= 7.8e-03 nm, Epot= -4.56552e+04 Fmax= 7.94883e+01, atom= 626\n", - "Step= 524, Dmax= 9.3e-03 nm, Epot= -4.56561e+04 Fmax= 1.42802e+02, atom= 626\n", - "Step= 525, Dmax= 1.1e-02 nm, Epot= -4.56581e+04 Fmax= 1.23094e+02, atom= 626\n", - "Step= 526, Dmax= 1.3e-02 nm, Epot= -4.56583e+04 Fmax= 1.96708e+02, atom= 626\n", - "Step= 527, Dmax= 1.6e-02 nm, Epot= -4.56600e+04 Fmax= 1.88176e+02, atom= 626\n", - "Step= 529, Dmax= 9.6e-03 nm, Epot= -4.56635e+04 Fmax= 4.08446e+01, atom= 339\n", - "Step= 530, Dmax= 1.2e-02 nm, Epot= -4.56653e+04 Fmax= 2.31817e+02, atom= 626\n", - "Step= 531, Dmax= 1.4e-02 nm, Epot= -4.56688e+04 Fmax= 1.05576e+02, atom= 626\n", - "Step= 533, Dmax= 8.3e-03 nm, Epot= -4.56704e+04 Fmax= 8.48921e+01, atom= 626\n", - "Step= 534, Dmax= 1.0e-02 nm, Epot= -4.56713e+04 Fmax= 1.55737e+02, atom= 626\n", - "Step= 535, Dmax= 1.2e-02 nm, Epot= -4.56730e+04 Fmax= 1.29263e+02, atom= 626\n", - "Step= 536, Dmax= 1.4e-02 nm, Epot= -4.56731e+04 Fmax= 2.15519e+02, atom= 626\n", - "Step= 537, Dmax= 1.7e-02 nm, Epot= -4.56747e+04 Fmax= 1.98912e+02, atom= 626\n", - "Step= 539, Dmax= 1.0e-02 nm, Epot= -4.56779e+04 Fmax= 4.67466e+01, atom= 339\n", - "Step= 540, Dmax= 1.2e-02 nm, Epot= -4.56791e+04 Fmax= 2.47455e+02, atom= 626\n", - "Step= 541, Dmax= 1.5e-02 nm, Epot= -4.56825e+04 Fmax= 1.15021e+02, atom= 626\n", - "Step= 543, Dmax= 9.0e-03 nm, Epot= -4.56840e+04 Fmax= 8.88231e+01, atom= 626\n", - "Step= 544, Dmax= 1.1e-02 nm, Epot= -4.56847e+04 Fmax= 1.70270e+02, atom= 626\n", - "Step= 545, Dmax= 1.3e-02 nm, Epot= -4.56864e+04 Fmax= 1.37225e+02, atom= 626\n", - "Step= 547, Dmax= 7.7e-03 nm, Epot= -4.56883e+04 Fmax= 4.60359e+01, atom= 626\n", - "Step= 548, Dmax= 9.3e-03 nm, Epot= -4.56899e+04 Fmax= 1.71175e+02, atom= 626\n", - "Step= 549, Dmax= 1.1e-02 nm, Epot= -4.56920e+04 Fmax= 9.40015e+01, atom= 626\n", - "Step= 551, Dmax= 6.7e-03 nm, Epot= -4.56934e+04 Fmax= 5.98856e+01, atom= 626\n", - "Step= 552, Dmax= 8.0e-03 nm, Epot= -4.56945e+04 Fmax= 1.34785e+02, atom= 626\n", - "Step= 553, Dmax= 9.6e-03 nm, Epot= -4.56961e+04 Fmax= 9.46899e+01, atom= 626\n", - "Step= 554, Dmax= 1.2e-02 nm, Epot= -4.56965e+04 Fmax= 1.82785e+02, atom= 626\n", - "Step= 555, Dmax= 1.4e-02 nm, Epot= -4.56982e+04 Fmax= 1.49079e+02, atom= 626\n", - "Step= 557, Dmax= 8.3e-03 nm, Epot= -4.57002e+04 Fmax= 4.78267e+01, atom= 626\n", - "Step= 558, Dmax= 1.0e-02 nm, Epot= -4.57014e+04 Fmax= 1.88086e+02, atom= 626\n", - "Step= 559, Dmax= 1.2e-02 nm, Epot= -4.57037e+04 Fmax= 9.81260e+01, atom= 626\n", - "Step= 561, Dmax= 7.2e-03 nm, Epot= -4.57050e+04 Fmax= 6.65660e+01, atom= 626\n", - "Step= 562, Dmax= 8.6e-03 nm, Epot= -4.57059e+04 Fmax= 1.42578e+02, atom= 626\n", - "Step= 563, Dmax= 1.0e-02 nm, Epot= -4.57075e+04 Fmax= 1.04330e+02, atom= 626\n", - "Step= 564, Dmax= 1.2e-02 nm, Epot= -4.57075e+04 Fmax= 1.93645e+02, atom= 626\n", - "Step= 565, Dmax= 1.5e-02 nm, Epot= -4.57092e+04 Fmax= 1.64932e+02, atom= 626\n", - "Step= 567, Dmax= 8.9e-03 nm, Epot= -4.57115e+04 Fmax= 4.80302e+01, atom= 626\n", - "Step= 568, Dmax= 1.1e-02 nm, Epot= -4.57123e+04 Fmax= 2.05861e+02, atom= 626\n", - "Step= 569, Dmax= 1.3e-02 nm, Epot= -4.57149e+04 Fmax= 1.02901e+02, atom= 626\n", - "Step= 571, Dmax= 7.7e-03 nm, Epot= -4.57162e+04 Fmax= 7.43972e+01, atom= 626\n", - "Step= 572, Dmax= 9.3e-03 nm, Epot= -4.57168e+04 Fmax= 1.49815e+02, atom= 626\n", - "Step= 573, Dmax= 1.1e-02 nm, Epot= -4.57183e+04 Fmax= 1.16146e+02, atom= 626\n", - "Step= 575, Dmax= 6.7e-03 nm, Epot= -4.57198e+04 Fmax= 4.34834e+01, atom= 626\n", - "Step= 576, Dmax= 8.0e-03 nm, Epot= -4.57211e+04 Fmax= 1.43232e+02, atom= 626\n", - "Step= 577, Dmax= 9.6e-03 nm, Epot= -4.57228e+04 Fmax= 8.55387e+01, atom= 626\n", - "Step= 578, Dmax= 1.2e-02 nm, Epot= -4.57228e+04 Fmax= 1.92399e+02, atom= 626\n", - "Step= 579, Dmax= 1.4e-02 nm, Epot= -4.57247e+04 Fmax= 1.36339e+02, atom= 626\n", - "Step= 581, Dmax= 8.3e-03 nm, Epot= -4.57264e+04 Fmax= 5.45353e+01, atom= 626\n", - "Step= 582, Dmax= 1.0e-02 nm, Epot= -4.57265e+04 Fmax= 1.96394e+02, atom= 626\n", - "Step= 583, Dmax= 1.2e-02 nm, Epot= -4.57291e+04 Fmax= 9.64268e+01, atom= 626\n", - "Step= 585, Dmax= 7.2e-03 nm, Epot= -4.57303e+04 Fmax= 7.41450e+01, atom= 626\n", - "Step= 586, Dmax= 8.6e-03 nm, Epot= -4.57311e+04 Fmax= 1.29012e+02, atom= 626\n", - "Step= 587, Dmax= 1.0e-02 nm, Epot= -4.57323e+04 Fmax= 1.15697e+02, atom= 626\n", - "Step= 588, Dmax= 1.2e-02 nm, Epot= -4.57324e+04 Fmax= 1.82031e+02, atom= 626\n", - "Step= 589, Dmax= 1.5e-02 nm, Epot= -4.57336e+04 Fmax= 1.69834e+02, atom= 626\n", - "Step= 591, Dmax= 8.9e-03 nm, Epot= -4.57359e+04 Fmax= 3.83471e+01, atom= 111\n", - "Step= 593, Dmax= 5.4e-03 nm, Epot= -4.57372e+04 Fmax= 9.56553e+01, atom= 626\n", - "Step= 594, Dmax= 6.4e-03 nm, Epot= -4.57383e+04 Fmax= 5.84311e+01, atom= 626\n", - "Step= 595, Dmax= 7.7e-03 nm, Epot= -4.57391e+04 Fmax= 1.26123e+02, atom= 626\n", - "Step= 596, Dmax= 9.3e-03 nm, Epot= -4.57405e+04 Fmax= 9.46619e+01, atom= 626\n", - "Step= 597, Dmax= 1.1e-02 nm, Epot= -4.57406e+04 Fmax= 1.70938e+02, atom= 626\n", - "Step= 598, Dmax= 1.3e-02 nm, Epot= -4.57419e+04 Fmax= 1.50439e+02, atom= 626\n", - "Step= 600, Dmax= 8.0e-03 nm, Epot= -4.57439e+04 Fmax= 4.12865e+01, atom= 626\n", - "Step= 601, Dmax= 9.6e-03 nm, Epot= -4.57448e+04 Fmax= 1.85942e+02, atom= 339\n", - "Step= 602, Dmax= 1.2e-02 nm, Epot= -4.57469e+04 Fmax= 8.88933e+01, atom= 626\n", - "Step= 604, Dmax= 6.9e-03 nm, Epot= -4.57480e+04 Fmax= 7.14680e+01, atom= 339\n", - "Step= 605, Dmax= 8.3e-03 nm, Epot= -4.57486e+04 Fmax= 1.26724e+02, atom= 626\n", - "Step= 606, Dmax= 1.0e-02 nm, Epot= -4.57497e+04 Fmax= 1.11488e+02, atom= 626\n", - "Step= 607, Dmax= 1.2e-02 nm, Epot= -4.57498e+04 Fmax= 1.73017e+02, atom= 626\n", - "Step= 608, Dmax= 1.4e-02 nm, Epot= -4.57507e+04 Fmax= 1.73464e+02, atom= 626\n", - "Step= 610, Dmax= 8.6e-03 nm, Epot= -4.57532e+04 Fmax= 3.38567e+01, atom= 626\n", - "Step= 611, Dmax= 1.0e-02 nm, Epot= -4.57544e+04 Fmax= 2.09504e+02, atom= 339\n", - "Step= 612, Dmax= 1.2e-02 nm, Epot= -4.57568e+04 Fmax= 8.74946e+01, atom= 626\n", - "Step= 614, Dmax= 7.4e-03 nm, Epot= -4.57577e+04 Fmax= 8.69064e+01, atom= 339\n", - "Step= 615, Dmax= 8.9e-03 nm, Epot= -4.57583e+04 Fmax= 1.23988e+02, atom= 626\n", - "Step= 616, Dmax= 1.1e-02 nm, Epot= -4.57591e+04 Fmax= 1.31773e+02, atom= 626\n", - "Step= 617, Dmax= 1.3e-02 nm, Epot= -4.57594e+04 Fmax= 1.72500e+02, atom= 626\n", - "Step= 618, Dmax= 1.5e-02 nm, Epot= -4.57597e+04 Fmax= 2.00409e+02, atom= 626\n", - "Step= 620, Dmax= 9.2e-03 nm, Epot= -4.57627e+04 Fmax= 2.39675e+01, atom= 339\n", - "Step= 621, Dmax= 1.1e-02 nm, Epot= -4.57653e+04 Fmax= 2.31660e+02, atom= 339\n", - "Step= 622, Dmax= 1.3e-02 nm, Epot= -4.57678e+04 Fmax= 8.94231e+01, atom= 626\n", - "Step= 624, Dmax= 8.0e-03 nm, Epot= -4.57686e+04 Fmax= 1.03530e+02, atom= 339\n", - "Step= 625, Dmax= 9.6e-03 nm, Epot= -4.57693e+04 Fmax= 1.21607e+02, atom= 626\n", - "Step= 626, Dmax= 1.2e-02 nm, Epot= -4.57698e+04 Fmax= 1.55201e+02, atom= 339\n", - "Step= 627, Dmax= 1.4e-02 nm, Epot= -4.57704e+04 Fmax= 1.70058e+02, atom= 626\n", - "Step= 629, Dmax= 8.3e-03 nm, Epot= -4.57727e+04 Fmax= 2.72581e+01, atom= 111\n", - "Step= 630, Dmax= 9.9e-03 nm, Epot= -4.57733e+04 Fmax= 2.16085e+02, atom= 339\n", - "Step= 631, Dmax= 1.2e-02 nm, Epot= -4.57766e+04 Fmax= 9.24663e+01, atom= 626\n", - "Step= 633, Dmax= 7.2e-03 nm, Epot= -4.57776e+04 Fmax= 7.42935e+01, atom= 626\n", - "Step= 634, Dmax= 8.6e-03 nm, Epot= -4.57781e+04 Fmax= 1.31618e+02, atom= 339\n", - "Step= 635, Dmax= 1.0e-02 nm, Epot= -4.57792e+04 Fmax= 1.10678e+02, atom= 339\n", - "Step= 637, Dmax= 6.2e-03 nm, Epot= -4.57805e+04 Fmax= 3.43018e+01, atom= 339\n", - "Step= 638, Dmax= 7.4e-03 nm, Epot= -4.57814e+04 Fmax= 1.47363e+02, atom= 339\n", - "Step= 639, Dmax= 8.9e-03 nm, Epot= -4.57831e+04 Fmax= 6.95464e+01, atom= 339\n", - "Step= 641, Dmax= 5.3e-03 nm, Epot= -4.57840e+04 Fmax= 5.67596e+01, atom= 339\n", - "Step= 642, Dmax= 6.4e-03 nm, Epot= -4.57848e+04 Fmax= 9.61592e+01, atom= 339\n", - "Step= 643, Dmax= 7.7e-03 nm, Epot= -4.57857e+04 Fmax= 8.50610e+01, atom= 339\n", - "Step= 644, Dmax= 9.2e-03 nm, Epot= -4.57862e+04 Fmax= 1.37083e+02, atom= 339\n", - "Step= 645, Dmax= 1.1e-02 nm, Epot= -4.57872e+04 Fmax= 1.23699e+02, atom= 339\n", - "Step= 647, Dmax= 6.6e-03 nm, Epot= -4.57886e+04 Fmax= 3.11872e+01, atom= 339\n", - "Step= 648, Dmax= 8.0e-03 nm, Epot= -4.57894e+04 Fmax= 1.69219e+02, atom= 339\n", - "Step= 649, Dmax= 9.6e-03 nm, Epot= -4.57916e+04 Fmax= 6.72612e+01, atom= 339\n", - "Step= 651, Dmax= 5.7e-03 nm, Epot= -4.57924e+04 Fmax= 6.75795e+01, atom= 339\n", - "Step= 652, Dmax= 6.9e-03 nm, Epot= -4.57932e+04 Fmax= 9.69829e+01, atom= 339\n", - "Step= 653, Dmax= 8.3e-03 nm, Epot= -4.57940e+04 Fmax= 9.75978e+01, atom= 339\n", - "Step= 654, Dmax= 9.9e-03 nm, Epot= -4.57944e+04 Fmax= 1.40862e+02, atom= 339\n", - "Step= 655, Dmax= 1.2e-02 nm, Epot= -4.57953e+04 Fmax= 1.39190e+02, atom= 339\n", - "Step= 657, Dmax= 7.1e-03 nm, Epot= -4.57969e+04 Fmax= 2.73913e+01, atom= 339\n", - "Step= 658, Dmax= 8.6e-03 nm, Epot= -4.57976e+04 Fmax= 1.95066e+02, atom= 339\n", - "Step= 659, Dmax= 1.0e-02 nm, Epot= -4.58004e+04 Fmax= 6.36849e+01, atom= 339\n", - "Step= 661, Dmax= 6.2e-03 nm, Epot= -4.58013e+04 Fmax= 8.04211e+01, atom= 339\n", - "Step= 662, Dmax= 7.4e-03 nm, Epot= -4.58020e+04 Fmax= 9.60683e+01, atom= 339\n", - "Step= 663, Dmax= 8.9e-03 nm, Epot= -4.58027e+04 Fmax= 1.13041e+02, atom= 339\n", - "Step= 664, Dmax= 1.1e-02 nm, Epot= -4.58032e+04 Fmax= 1.42921e+02, atom= 339\n", - "Step= 665, Dmax= 1.3e-02 nm, Epot= -4.58038e+04 Fmax= 1.57267e+02, atom= 339\n", - "Step= 667, Dmax= 7.7e-03 nm, Epot= -4.58057e+04 Fmax= 2.35192e+01, atom= 373\n", - "Step= 668, Dmax= 9.2e-03 nm, Epot= -4.58066e+04 Fmax= 2.15002e+02, atom= 339\n", - "Step= 669, Dmax= 1.1e-02 nm, Epot= -4.58099e+04 Fmax= 6.96320e+01, atom= 339\n", - "Step= 671, Dmax= 6.6e-03 nm, Epot= -4.58107e+04 Fmax= 8.30808e+01, atom= 339\n", - "Step= 672, Dmax= 8.0e-03 nm, Epot= -4.58113e+04 Fmax= 1.06300e+02, atom= 339\n", - "Step= 673, Dmax= 9.6e-03 nm, Epot= -4.58120e+04 Fmax= 1.17744e+02, atom= 339\n", - "Step= 674, Dmax= 1.1e-02 nm, Epot= -4.58123e+04 Fmax= 1.57048e+02, atom= 339\n", - "Step= 675, Dmax= 1.4e-02 nm, Epot= -4.58130e+04 Fmax= 1.65546e+02, atom= 339\n", - "Step= 677, Dmax= 8.3e-03 nm, Epot= -4.58151e+04 Fmax= 2.78218e+01, atom= 373\n", - "Step= 678, Dmax= 9.9e-03 nm, Epot= -4.58151e+04 Fmax= 2.34164e+02, atom= 339\n", - "Step= 679, Dmax= 1.2e-02 nm, Epot= -4.58188e+04 Fmax= 7.10347e+01, atom= 339\n", - "Step= 681, Dmax= 7.1e-03 nm, Epot= -4.58195e+04 Fmax= 9.26905e+01, atom= 339\n", - "Step= 682, Dmax= 8.6e-03 nm, Epot= -4.58202e+04 Fmax= 1.09829e+02, atom= 339\n", - "Step= 683, Dmax= 1.0e-02 nm, Epot= -4.58208e+04 Fmax= 1.30072e+02, atom= 339\n", - "Step= 684, Dmax= 1.2e-02 nm, Epot= -4.58211e+04 Fmax= 1.64335e+02, atom= 339\n", - "Step= 685, Dmax= 1.5e-02 nm, Epot= -4.58216e+04 Fmax= 1.80792e+02, atom= 339\n", - "Step= 687, Dmax= 8.9e-03 nm, Epot= -4.58240e+04 Fmax= 2.92893e+01, atom= 373\n", - "Step= 689, Dmax= 5.3e-03 nm, Epot= -4.58251e+04 Fmax= 9.78425e+01, atom= 339\n", - "Step= 690, Dmax= 6.4e-03 nm, Epot= -4.58262e+04 Fmax= 5.70152e+01, atom= 339\n", - "Step= 691, Dmax= 7.7e-03 nm, Epot= -4.58267e+04 Fmax= 1.22595e+02, atom= 339\n", - "Step= 692, Dmax= 9.2e-03 nm, Epot= -4.58278e+04 Fmax= 9.57025e+01, atom= 339\n", - "Step= 693, Dmax= 1.1e-02 nm, Epot= -4.58278e+04 Fmax= 1.63069e+02, atom= 339\n", - "Step= 694, Dmax= 1.3e-02 nm, Epot= -4.58288e+04 Fmax= 1.53822e+02, atom= 339\n", - "Step= 696, Dmax= 7.9e-03 nm, Epot= -4.58307e+04 Fmax= 3.37759e+01, atom= 626\n", - "Step= 697, Dmax= 9.5e-03 nm, Epot= -4.58315e+04 Fmax= 1.89961e+02, atom= 339\n", - "Step= 698, Dmax= 1.1e-02 nm, Epot= -4.58336e+04 Fmax= 8.22114e+01, atom= 339\n", - "Step= 700, Dmax= 6.9e-03 nm, Epot= -4.58345e+04 Fmax= 7.66694e+01, atom= 339\n", - "Step= 701, Dmax= 8.2e-03 nm, Epot= -4.58350e+04 Fmax= 1.16153e+02, atom= 339\n", - "Step= 702, Dmax= 9.9e-03 nm, Epot= -4.58358e+04 Fmax= 1.17988e+02, atom= 339\n", - "Step= 703, Dmax= 1.2e-02 nm, Epot= -4.58361e+04 Fmax= 1.59671e+02, atom= 339\n", - "Step= 704, Dmax= 1.4e-02 nm, Epot= -4.58365e+04 Fmax= 1.80375e+02, atom= 339\n", - "Step= 706, Dmax= 8.5e-03 nm, Epot= -4.58389e+04 Fmax= 2.33530e+01, atom= 626\n", - "Step= 707, Dmax= 1.0e-02 nm, Epot= -4.58411e+04 Fmax= 2.03565e+02, atom= 626\n", - "Step= 708, Dmax= 1.2e-02 nm, Epot= -4.58433e+04 Fmax= 9.12305e+01, atom= 339\n", - "Step= 710, Dmax= 7.4e-03 nm, Epot= -4.58441e+04 Fmax= 8.27932e+01, atom= 339\n", - "Step= 711, Dmax= 8.9e-03 nm, Epot= -4.58447e+04 Fmax= 1.23413e+02, atom= 339\n", - "Step= 712, Dmax= 1.1e-02 nm, Epot= -4.58454e+04 Fmax= 1.28785e+02, atom= 339\n", - "Step= 713, Dmax= 1.3e-02 nm, Epot= -4.58456e+04 Fmax= 1.69024e+02, atom= 339\n", - "Step= 714, Dmax= 1.5e-02 nm, Epot= -4.58459e+04 Fmax= 1.96916e+02, atom= 339\n", - "Step= 716, Dmax= 9.2e-03 nm, Epot= -4.58487e+04 Fmax= 2.28121e+01, atom= 626\n", - "Step= 717, Dmax= 1.1e-02 nm, Epot= -4.58512e+04 Fmax= 2.16066e+02, atom= 626\n", - "Step= 718, Dmax= 1.3e-02 nm, Epot= -4.58535e+04 Fmax= 1.00925e+02, atom= 339\n", - "Step= 720, Dmax= 7.9e-03 nm, Epot= -4.58544e+04 Fmax= 8.63834e+01, atom= 339\n", - "Step= 721, Dmax= 9.5e-03 nm, Epot= -4.58548e+04 Fmax= 1.35204e+02, atom= 339\n", - "Step= 722, Dmax= 1.1e-02 nm, Epot= -4.58557e+04 Fmax= 1.35654e+02, atom= 339\n", - "Step= 723, Dmax= 1.4e-02 nm, Epot= -4.58557e+04 Fmax= 1.84251e+02, atom= 339\n", - "Step= 724, Dmax= 1.6e-02 nm, Epot= -4.58561e+04 Fmax= 2.08713e+02, atom= 339\n", - "Step= 726, Dmax= 9.9e-03 nm, Epot= -4.58591e+04 Fmax= 2.69558e+01, atom= 626\n", - "Step= 727, Dmax= 1.2e-02 nm, Epot= -4.58610e+04 Fmax= 2.30049e+02, atom= 626\n", - "Step= 728, Dmax= 1.4e-02 nm, Epot= -4.58635e+04 Fmax= 1.11443e+02, atom= 339\n", - "Step= 730, Dmax= 8.5e-03 nm, Epot= -4.58645e+04 Fmax= 8.79935e+01, atom= 339\n", - "Step= 731, Dmax= 1.0e-02 nm, Epot= -4.58648e+04 Fmax= 1.50752e+02, atom= 339\n", - "Step= 732, Dmax= 1.2e-02 nm, Epot= -4.58658e+04 Fmax= 1.39305e+02, atom= 339\n", - "Step= 734, Dmax= 7.4e-03 nm, Epot= -4.58675e+04 Fmax= 3.31729e+01, atom= 626\n", - "Step= 735, Dmax= 8.8e-03 nm, Epot= -4.58687e+04 Fmax= 1.72629e+02, atom= 339\n", - "Step= 736, Dmax= 1.1e-02 nm, Epot= -4.58706e+04 Fmax= 7.76954e+01, atom= 339\n", - "Step= 738, Dmax= 6.4e-03 nm, Epot= -4.58715e+04 Fmax= 6.80183e+01, atom= 339\n", - "Step= 739, Dmax= 7.6e-03 nm, Epot= -4.58723e+04 Fmax= 1.10730e+02, atom= 339\n", - "Step= 740, Dmax= 9.2e-03 nm, Epot= -4.58732e+04 Fmax= 1.04167e+02, atom= 339\n", - "Step= 741, Dmax= 1.1e-02 nm, Epot= -4.58737e+04 Fmax= 1.52042e+02, atom= 339\n", - "Step= 742, Dmax= 1.3e-02 nm, Epot= -4.58744e+04 Fmax= 1.59245e+02, atom= 339\n", - "Step= 744, Dmax= 7.9e-03 nm, Epot= -4.58764e+04 Fmax= 2.68021e+01, atom= 626\n", - "Step= 745, Dmax= 9.5e-03 nm, Epot= -4.58785e+04 Fmax= 1.86342e+02, atom= 339\n", - "Step= 746, Dmax= 1.1e-02 nm, Epot= -4.58805e+04 Fmax= 8.42300e+01, atom= 339\n", - "Step= 748, Dmax= 6.8e-03 nm, Epot= -4.58815e+04 Fmax= 7.29713e+01, atom= 339\n", - "Step= 749, Dmax= 8.2e-03 nm, Epot= -4.58822e+04 Fmax= 1.18122e+02, atom= 339\n", - "Step= 750, Dmax= 9.9e-03 nm, Epot= -4.58832e+04 Fmax= 1.12316e+02, atom= 339\n", - "Step= 751, Dmax= 1.2e-02 nm, Epot= -4.58836e+04 Fmax= 1.61764e+02, atom= 339\n", - "Step= 752, Dmax= 1.4e-02 nm, Epot= -4.58844e+04 Fmax= 1.71788e+02, atom= 339\n", - "Step= 754, Dmax= 8.5e-03 nm, Epot= -4.58866e+04 Fmax= 2.84467e+01, atom= 626\n", - "Step= 755, Dmax= 1.0e-02 nm, Epot= -4.58887e+04 Fmax= 1.95087e+02, atom= 626\n", - "Step= 756, Dmax= 1.2e-02 nm, Epot= -4.58909e+04 Fmax= 9.54889e+01, atom= 339\n", - "Step= 758, Dmax= 7.4e-03 nm, Epot= -4.58919e+04 Fmax= 7.29046e+01, atom= 339\n", - "Step= 759, Dmax= 8.8e-03 nm, Epot= -4.58927e+04 Fmax= 1.31941e+02, atom= 339\n", - "Step= 760, Dmax= 1.1e-02 nm, Epot= -4.58938e+04 Fmax= 1.15030e+02, atom= 339\n", - "Step= 761, Dmax= 1.3e-02 nm, Epot= -4.58940e+04 Fmax= 1.79516e+02, atom= 339\n", - "Step= 762, Dmax= 1.5e-02 nm, Epot= -4.58950e+04 Fmax= 1.78274e+02, atom= 339\n", - "Step= 764, Dmax= 9.2e-03 nm, Epot= -4.58975e+04 Fmax= 3.50347e+01, atom= 626\n", - "Step= 765, Dmax= 1.1e-02 nm, Epot= -4.58989e+04 Fmax= 2.10127e+02, atom= 339\n", - "Step= 766, Dmax= 1.3e-02 nm, Epot= -4.59014e+04 Fmax= 1.00796e+02, atom= 339\n", - "Step= 768, Dmax= 7.9e-03 nm, Epot= -4.59025e+04 Fmax= 7.79165e+01, atom= 339\n", - "Step= 769, Dmax= 9.5e-03 nm, Epot= -4.59031e+04 Fmax= 1.42516e+02, atom= 339\n", - "Step= 770, Dmax= 1.1e-02 nm, Epot= -4.59044e+04 Fmax= 1.22166e+02, atom= 339\n", - "Step= 771, Dmax= 1.4e-02 nm, Epot= -4.59044e+04 Fmax= 1.93761e+02, atom= 339\n", - "Step= 772, Dmax= 1.6e-02 nm, Epot= -4.59055e+04 Fmax= 1.90051e+02, atom= 339\n", - "Step= 774, Dmax= 9.8e-03 nm, Epot= -4.59082e+04 Fmax= 3.91080e+01, atom= 626\n", - "Step= 775, Dmax= 1.2e-02 nm, Epot= -4.59094e+04 Fmax= 2.19922e+02, atom= 626\n", - "Step= 776, Dmax= 1.4e-02 nm, Epot= -4.59120e+04 Fmax= 1.13231e+02, atom= 339\n", - "Step= 778, Dmax= 8.5e-03 nm, Epot= -4.59133e+04 Fmax= 7.78003e+01, atom= 339\n", - "Step= 779, Dmax= 1.0e-02 nm, Epot= -4.59137e+04 Fmax= 1.60113e+02, atom= 339\n", - "Step= 780, Dmax= 1.2e-02 nm, Epot= -4.59153e+04 Fmax= 1.23893e+02, atom= 339\n", - "Step= 782, Dmax= 7.3e-03 nm, Epot= -4.59169e+04 Fmax= 4.34073e+01, atom= 339\n", - "Step= 783, Dmax= 8.8e-03 nm, Epot= -4.59180e+04 Fmax= 1.60361e+02, atom= 339\n", - "Step= 784, Dmax= 1.1e-02 nm, Epot= -4.59199e+04 Fmax= 8.34727e+01, atom= 339\n", - "Step= 786, Dmax= 6.3e-03 nm, Epot= -4.59210e+04 Fmax= 5.90294e+01, atom= 339\n", - "Step= 787, Dmax= 7.6e-03 nm, Epot= -4.59220e+04 Fmax= 1.17917e+02, atom= 339\n", - "Step= 788, Dmax= 9.1e-03 nm, Epot= -4.59233e+04 Fmax= 9.33944e+01, atom= 339\n", - "Step= 789, Dmax= 1.1e-02 nm, Epot= -4.59238e+04 Fmax= 1.59164e+02, atom= 339\n", - "Step= 790, Dmax= 1.3e-02 nm, Epot= -4.59251e+04 Fmax= 1.45658e+02, atom= 339\n", - "Step= 792, Dmax= 7.9e-03 nm, Epot= -4.59270e+04 Fmax= 3.54126e+01, atom= 626\n", - "Step= 793, Dmax= 9.5e-03 nm, Epot= -4.59287e+04 Fmax= 1.77841e+02, atom= 339\n", - "Step= 794, Dmax= 1.1e-02 nm, Epot= -4.59309e+04 Fmax= 8.54512e+01, atom= 339\n", - "Step= 796, Dmax= 6.8e-03 nm, Epot= -4.59321e+04 Fmax= 6.73159e+01, atom= 339\n", - "Step= 797, Dmax= 8.2e-03 nm, Epot= -4.59331e+04 Fmax= 1.21367e+02, atom= 339\n", - "Step= 798, Dmax= 9.8e-03 nm, Epot= -4.59343e+04 Fmax= 1.04717e+02, atom= 339\n", - "Step= 799, Dmax= 1.2e-02 nm, Epot= -4.59348e+04 Fmax= 1.65276e+02, atom= 339\n", - "Step= 800, Dmax= 1.4e-02 nm, Epot= -4.59360e+04 Fmax= 1.61438e+02, atom= 339\n", - "Step= 802, Dmax= 8.5e-03 nm, Epot= -4.59382e+04 Fmax= 3.35367e+01, atom= 626\n", - "Step= 803, Dmax= 1.0e-02 nm, Epot= -4.59403e+04 Fmax= 1.88881e+02, atom= 626\n", - "Step= 804, Dmax= 1.2e-02 nm, Epot= -4.59427e+04 Fmax= 9.43843e+01, atom= 339\n", - "Step= 806, Dmax= 7.3e-03 nm, Epot= -4.59439e+04 Fmax= 6.94536e+01, atom= 339\n", - "Step= 807, Dmax= 8.8e-03 nm, Epot= -4.59449e+04 Fmax= 1.32682e+02, atom= 339\n", - "Step= 808, Dmax= 1.1e-02 nm, Epot= -4.59463e+04 Fmax= 1.09795e+02, atom= 339\n", - "Step= 809, Dmax= 1.3e-02 nm, Epot= -4.59467e+04 Fmax= 1.79183e+02, atom= 339\n", - "Step= 810, Dmax= 1.5e-02 nm, Epot= -4.59480e+04 Fmax= 1.70905e+02, atom= 339\n", - "Step= 812, Dmax= 9.1e-03 nm, Epot= -4.59505e+04 Fmax= 3.74880e+01, atom= 626\n", - "Step= 813, Dmax= 1.1e-02 nm, Epot= -4.59524e+04 Fmax= 2.00786e+02, atom= 626\n", - "Step= 814, Dmax= 1.3e-02 nm, Epot= -4.59550e+04 Fmax= 1.02289e+02, atom= 339\n", - "Step= 816, Dmax= 7.9e-03 nm, Epot= -4.59563e+04 Fmax= 7.28154e+01, atom= 339\n", - "Step= 817, Dmax= 9.5e-03 nm, Epot= -4.59573e+04 Fmax= 1.43715e+02, atom= 339\n", - "Step= 818, Dmax= 1.1e-02 nm, Epot= -4.59588e+04 Fmax= 1.15034e+02, atom= 339\n", - "Step= 819, Dmax= 1.4e-02 nm, Epot= -4.59590e+04 Fmax= 1.94107e+02, atom= 339\n", - "Step= 820, Dmax= 1.6e-02 nm, Epot= -4.59605e+04 Fmax= 1.80866e+02, atom= 339\n", - "Step= 822, Dmax= 9.8e-03 nm, Epot= -4.59633e+04 Fmax= 4.16821e+01, atom= 626\n", - "Step= 823, Dmax= 1.2e-02 nm, Epot= -4.59649e+04 Fmax= 2.13495e+02, atom= 626\n", - "Step= 824, Dmax= 1.4e-02 nm, Epot= -4.59677e+04 Fmax= 1.10673e+02, atom= 339\n", - "Step= 826, Dmax= 8.5e-03 nm, Epot= -4.59692e+04 Fmax= 7.58230e+01, atom= 339\n", - "Step= 827, Dmax= 1.0e-02 nm, Epot= -4.59700e+04 Fmax= 1.56275e+02, atom= 339\n", - "Step= 828, Dmax= 1.2e-02 nm, Epot= -4.59718e+04 Fmax= 1.20715e+02, atom= 339\n", - "Step= 830, Dmax= 7.3e-03 nm, Epot= -4.59735e+04 Fmax= 4.24621e+01, atom= 339\n", - "Step= 831, Dmax= 8.8e-03 nm, Epot= -4.59752e+04 Fmax= 1.55357e+02, atom= 339\n", - "Step= 832, Dmax= 1.1e-02 nm, Epot= -4.59773e+04 Fmax= 8.19048e+01, atom= 339\n", - "Step= 833, Dmax= 1.3e-02 nm, Epot= -4.59774e+04 Fmax= 2.07308e+02, atom= 339\n", - "Step= 834, Dmax= 1.5e-02 nm, Epot= -4.59799e+04 Fmax= 1.31297e+02, atom= 339\n", - "Step= 836, Dmax= 9.1e-03 nm, Epot= -4.59817e+04 Fmax= 6.74730e+01, atom= 339\n", - "Step= 837, Dmax= 1.1e-02 nm, Epot= -4.59823e+04 Fmax= 1.86538e+02, atom= 339\n", - "Step= 838, Dmax= 1.3e-02 nm, Epot= -4.59847e+04 Fmax= 1.14235e+02, atom= 339\n", - "Step= 840, Dmax= 7.9e-03 nm, Epot= -4.59863e+04 Fmax= 5.96225e+01, atom= 339\n", - "Step= 841, Dmax= 9.4e-03 nm, Epot= -4.59874e+04 Fmax= 1.50472e+02, atom= 339\n", - "Step= 842, Dmax= 1.1e-02 nm, Epot= -4.59892e+04 Fmax= 1.00988e+02, atom= 339\n", - "Step= 844, Dmax= 6.8e-03 nm, Epot= -4.59907e+04 Fmax= 4.82523e+01, atom= 339\n", - "Step= 845, Dmax= 8.2e-03 nm, Epot= -4.59921e+04 Fmax= 1.38474e+02, atom= 339\n", - "Step= 846, Dmax= 9.8e-03 nm, Epot= -4.59939e+04 Fmax= 8.34365e+01, atom= 339\n", - "Step= 847, Dmax= 1.2e-02 nm, Epot= -4.59942e+04 Fmax= 1.80634e+02, atom= 339\n", - "Step= 848, Dmax= 1.4e-02 nm, Epot= -4.59962e+04 Fmax= 1.37406e+02, atom= 339\n", - "Step= 850, Dmax= 8.5e-03 nm, Epot= -4.59981e+04 Fmax= 4.80834e+01, atom= 626\n", - "Step= 851, Dmax= 1.0e-02 nm, Epot= -4.59992e+04 Fmax= 1.79239e+02, atom= 339\n", - "Step= 852, Dmax= 1.2e-02 nm, Epot= -4.60015e+04 Fmax= 9.23964e+01, atom= 339\n", - "Step= 854, Dmax= 7.3e-03 nm, Epot= -4.60028e+04 Fmax= 6.56046e+01, atom= 339\n", - "Step= 855, Dmax= 8.8e-03 nm, Epot= -4.60038e+04 Fmax= 1.30952e+02, atom= 339\n", - "Step= 856, Dmax= 1.1e-02 nm, Epot= -4.60053e+04 Fmax= 1.03950e+02, atom= 339\n", - "Step= 857, Dmax= 1.3e-02 nm, Epot= -4.60056e+04 Fmax= 1.76467e+02, atom= 339\n", - "Step= 858, Dmax= 1.5e-02 nm, Epot= -4.60069e+04 Fmax= 1.63622e+02, atom= 339\n", - "Step= 860, Dmax= 9.1e-03 nm, Epot= -4.60093e+04 Fmax= 3.73812e+01, atom= 626\n", - "Step= 861, Dmax= 1.1e-02 nm, Epot= -4.60108e+04 Fmax= 1.95469e+02, atom= 339\n", - "Step= 862, Dmax= 1.3e-02 nm, Epot= -4.60133e+04 Fmax= 9.79406e+01, atom= 339\n", - "Step= 864, Dmax= 7.9e-03 nm, Epot= -4.60145e+04 Fmax= 7.10330e+01, atom= 339\n", - "Step= 865, Dmax= 9.4e-03 nm, Epot= -4.60152e+04 Fmax= 1.38319e+02, atom= 339\n", - "Step= 866, Dmax= 1.1e-02 nm, Epot= -4.60166e+04 Fmax= 1.12971e+02, atom= 339\n", - "Step= 867, Dmax= 1.4e-02 nm, Epot= -4.60166e+04 Fmax= 1.86197e+02, atom= 339\n", - "Step= 868, Dmax= 1.6e-02 nm, Epot= -4.60178e+04 Fmax= 1.77816e+02, atom= 339\n", - "Step= 870, Dmax= 9.8e-03 nm, Epot= -4.60204e+04 Fmax= 3.77205e+01, atom= 626\n", - "Step= 871, Dmax= 1.2e-02 nm, Epot= -4.60216e+04 Fmax= 2.07593e+02, atom= 626\n", - "Step= 872, Dmax= 1.4e-02 nm, Epot= -4.60241e+04 Fmax= 1.06280e+02, atom= 339\n", - "Step= 874, Dmax= 8.4e-03 nm, Epot= -4.60253e+04 Fmax= 7.44738e+01, atom= 339\n", - "Step= 875, Dmax= 1.0e-02 nm, Epot= -4.60257e+04 Fmax= 1.50066e+02, atom= 339\n", - "Step= 876, Dmax= 1.2e-02 nm, Epot= -4.60271e+04 Fmax= 1.18824e+02, atom= 339\n", - "Step= 878, Dmax= 7.3e-03 nm, Epot= -4.60286e+04 Fmax= 3.98415e+01, atom= 339\n", - "Step= 879, Dmax= 8.8e-03 nm, Epot= -4.60296e+04 Fmax= 1.51006e+02, atom= 339\n", - "Step= 880, Dmax= 1.1e-02 nm, Epot= -4.60314e+04 Fmax= 7.89362e+01, atom= 339\n", - "Step= 882, Dmax= 6.3e-03 nm, Epot= -4.60324e+04 Fmax= 5.61341e+01, atom= 339\n", - "Step= 883, Dmax= 7.6e-03 nm, Epot= -4.60332e+04 Fmax= 1.10035e+02, atom= 339\n", - "Step= 884, Dmax= 9.1e-03 nm, Epot= -4.60343e+04 Fmax= 8.91024e+01, atom= 339\n", - "Step= 885, Dmax= 1.1e-02 nm, Epot= -4.60346e+04 Fmax= 1.48725e+02, atom= 339\n", - "Step= 886, Dmax= 1.3e-02 nm, Epot= -4.60357e+04 Fmax= 1.39380e+02, atom= 339\n", - "Step= 888, Dmax= 7.8e-03 nm, Epot= -4.60375e+04 Fmax= 3.12563e+01, atom= 626\n", - "Step= 889, Dmax= 9.4e-03 nm, Epot= -4.60387e+04 Fmax= 1.71736e+02, atom= 339\n", - "Step= 890, Dmax= 1.1e-02 nm, Epot= -4.60408e+04 Fmax= 7.72520e+01, atom= 339\n", - "Step= 892, Dmax= 6.8e-03 nm, Epot= -4.60417e+04 Fmax= 6.74849e+01, atom= 339\n", - "Step= 893, Dmax= 8.1e-03 nm, Epot= -4.60423e+04 Fmax= 1.09795e+02, atom= 339\n", - "Step= 894, Dmax= 9.8e-03 nm, Epot= -4.60432e+04 Fmax= 1.03174e+02, atom= 339\n", - "Step= 895, Dmax= 1.2e-02 nm, Epot= -4.60435e+04 Fmax= 1.50259e+02, atom= 339\n", - "Step= 896, Dmax= 1.4e-02 nm, Epot= -4.60442e+04 Fmax= 1.58043e+02, atom= 339\n", - "Step= 898, Dmax= 8.4e-03 nm, Epot= -4.60463e+04 Fmax= 2.61751e+01, atom= 626\n", - "Step= 899, Dmax= 1.0e-02 nm, Epot= -4.60478e+04 Fmax= 1.81278e+02, atom= 626\n", - "Step= 900, Dmax= 1.2e-02 nm, Epot= -4.60499e+04 Fmax= 8.68027e+01, atom= 339\n", - "Step= 902, Dmax= 7.3e-03 nm, Epot= -4.60508e+04 Fmax= 6.90929e+01, atom= 339\n", - "Step= 903, Dmax= 8.7e-03 nm, Epot= -4.60512e+04 Fmax= 1.20307e+02, atom= 339\n", - "Step= 904, Dmax= 1.0e-02 nm, Epot= -4.60522e+04 Fmax= 1.07849e+02, atom= 339\n", - "Step= 906, Dmax= 6.3e-03 nm, Epot= -4.60535e+04 Fmax= 2.74008e+01, atom= 339\n", - "Step= 907, Dmax= 7.6e-03 nm, Epot= -4.60546e+04 Fmax= 1.35223e+02, atom= 339\n", - "Step= 908, Dmax= 9.1e-03 nm, Epot= -4.60562e+04 Fmax= 6.11478e+01, atom= 339\n", - "Step= 910, Dmax= 5.4e-03 nm, Epot= -4.60570e+04 Fmax= 5.44143e+01, atom= 339\n", - "Step= 911, Dmax= 6.5e-03 nm, Epot= -4.60576e+04 Fmax= 8.66402e+01, atom= 339\n", - "Step= 912, Dmax= 7.8e-03 nm, Epot= -4.60583e+04 Fmax= 8.25002e+01, atom= 339\n", - "Step= 913, Dmax= 9.4e-03 nm, Epot= -4.60586e+04 Fmax= 1.19756e+02, atom= 339\n", - "Step= 914, Dmax= 1.1e-02 nm, Epot= -4.60592e+04 Fmax= 1.24849e+02, atom= 339\n", - "Step= 916, Dmax= 6.8e-03 nm, Epot= -4.60610e+04 Fmax= 2.10007e+01, atom= 626\n", - "Step= 917, Dmax= 8.1e-03 nm, Epot= -4.60619e+04 Fmax= 1.48160e+02, atom= 339\n", - "Step= 918, Dmax= 9.7e-03 nm, Epot= -4.60642e+04 Fmax= 6.43929e+01, atom= 339\n", - "Step= 920, Dmax= 5.8e-03 nm, Epot= -4.60650e+04 Fmax= 5.98242e+01, atom= 339\n", - "Step= 921, Dmax= 7.0e-03 nm, Epot= -4.60652e+04 Fmax= 9.92604e+01, atom= 1368\n", - "Step= 922, Dmax= 8.4e-03 nm, Epot= -4.60661e+04 Fmax= 8.97723e+01, atom= 1368\n", - "Step= 924, Dmax= 5.1e-03 nm, Epot= -4.60675e+04 Fmax= 2.15263e+01, atom= 1368\n", - "Step= 925, Dmax= 6.1e-03 nm, Epot= -4.60684e+04 Fmax= 1.15788e+02, atom= 1368\n", - "Step= 926, Dmax= 7.3e-03 nm, Epot= -4.60700e+04 Fmax= 4.81783e+01, atom= 1368\n", - "Step= 928, Dmax= 4.4e-03 nm, Epot= -4.60707e+04 Fmax= 4.94505e+01, atom= 1368\n", - "Step= 929, Dmax= 5.2e-03 nm, Epot= -4.60713e+04 Fmax= 6.82019e+01, atom= 1368\n", - "Step= 930, Dmax= 6.3e-03 nm, Epot= -4.60720e+04 Fmax= 7.24909e+01, atom= 1368\n", - "Step= 931, Dmax= 7.5e-03 nm, Epot= -4.60724e+04 Fmax= 9.72356e+01, atom= 1368\n", - "Step= 932, Dmax= 9.1e-03 nm, Epot= -4.60730e+04 Fmax= 1.04855e+02, atom= 1368\n", - "Step= 933, Dmax= 1.1e-02 nm, Epot= -4.60731e+04 Fmax= 1.41015e+02, atom= 1368\n", - "Step= 934, Dmax= 1.3e-02 nm, Epot= -4.60735e+04 Fmax= 1.49464e+02, atom= 1368\n", - "Step= 936, Dmax= 7.8e-03 nm, Epot= -4.60758e+04 Fmax= 1.99619e+01, atom= 1368\n", - "Step= 938, Dmax= 4.7e-03 nm, Epot= -4.60768e+04 Fmax= 8.99570e+01, atom= 1368\n", - "Step= 939, Dmax= 5.6e-03 nm, Epot= -4.60779e+04 Fmax= 3.81441e+01, atom= 1368\n", - "Step= 940, Dmax= 6.8e-03 nm, Epot= -4.60781e+04 Fmax= 1.09635e+02, atom= 1368\n", - "Step= 941, Dmax= 8.1e-03 nm, Epot= -4.60794e+04 Fmax= 6.98445e+01, atom= 1368\n", - "Step= 943, Dmax= 4.9e-03 nm, Epot= -4.60803e+04 Fmax= 3.94161e+01, atom= 1368\n", - "Step= 944, Dmax= 5.8e-03 nm, Epot= -4.60807e+04 Fmax= 9.22727e+01, atom= 1368\n", - "Step= 945, Dmax= 7.0e-03 nm, Epot= -4.60817e+04 Fmax= 6.52531e+01, atom= 1368\n", - "Step= 947, Dmax= 4.2e-03 nm, Epot= -4.60826e+04 Fmax= 2.73306e+01, atom= 1368\n", - "Step= 948, Dmax= 5.0e-03 nm, Epot= -4.60831e+04 Fmax= 8.60369e+01, atom= 1026\n", - "Step= 949, Dmax= 6.1e-03 nm, Epot= -4.60843e+04 Fmax= 5.11679e+01, atom= 1026\n", - "Step= 951, Dmax= 3.6e-03 nm, Epot= -4.60850e+04 Fmax= 3.00145e+01, atom= 1026\n", - "Step= 952, Dmax= 4.4e-03 nm, Epot= -4.60856e+04 Fmax= 6.71428e+01, atom= 1026\n", - "Step= 953, Dmax= 5.2e-03 nm, Epot= -4.60865e+04 Fmax= 5.07159e+01, atom= 1026\n", - "Step= 954, Dmax= 6.3e-03 nm, Epot= -4.60867e+04 Fmax= 8.89054e+01, atom= 1026\n", - "Step= 955, Dmax= 7.5e-03 nm, Epot= -4.60875e+04 Fmax= 8.11168e+01, atom= 1026\n", - "Step= 957, Dmax= 4.5e-03 nm, Epot= -4.60886e+04 Fmax= 2.18573e+01, atom= 1026\n", - "Step= 958, Dmax= 5.4e-03 nm, Epot= -4.60895e+04 Fmax= 1.04464e+02, atom= 1026\n", - "Step= 959, Dmax= 6.5e-03 nm, Epot= -4.60908e+04 Fmax= 4.48000e+01, atom= 1026\n", - "Step= 961, Dmax= 3.9e-03 nm, Epot= -4.60914e+04 Fmax= 4.28859e+01, atom= 1026\n", - "Step= 962, Dmax= 4.7e-03 nm, Epot= -4.60920e+04 Fmax= 6.15801e+01, atom= 1026\n", - "Step= 963, Dmax= 5.6e-03 nm, Epot= -4.60926e+04 Fmax= 6.56971e+01, atom= 1026\n", - "Step= 964, Dmax= 6.7e-03 nm, Epot= -4.60931e+04 Fmax= 8.46946e+01, atom= 1026\n", - "Step= 965, Dmax= 8.1e-03 nm, Epot= -4.60936e+04 Fmax= 9.90914e+01, atom= 1026\n", - "Step= 966, Dmax= 9.7e-03 nm, Epot= -4.60939e+04 Fmax= 1.17320e+02, atom= 1026\n", - "Step= 967, Dmax= 1.2e-02 nm, Epot= -4.60941e+04 Fmax= 1.46918e+02, atom= 1026\n", - "Step= 968, Dmax= 1.4e-02 nm, Epot= -4.60942e+04 Fmax= 1.63409e+02, atom= 1026\n", - "Step= 970, Dmax= 8.4e-03 nm, Epot= -4.60967e+04 Fmax= 1.96308e+01, atom= 4826\n", - "Step= 972, Dmax= 5.0e-03 nm, Epot= -4.60977e+04 Fmax= 8.77423e+01, atom= 1026\n", - "Step= 973, Dmax= 6.0e-03 nm, Epot= -4.60987e+04 Fmax= 5.22804e+01, atom= 1026\n", - "Step= 974, Dmax= 7.3e-03 nm, Epot= -4.60988e+04 Fmax= 1.06596e+02, atom= 1026\n", - "Step= 975, Dmax= 8.7e-03 nm, Epot= -4.60997e+04 Fmax= 8.86450e+01, atom= 1026\n", - "Step= 977, Dmax= 5.2e-03 nm, Epot= -4.61008e+04 Fmax= 2.98101e+01, atom= 1026\n", - "Step= 978, Dmax= 6.3e-03 nm, Epot= -4.61012e+04 Fmax= 1.15733e+02, atom= 1026\n", - "Step= 979, Dmax= 7.5e-03 nm, Epot= -4.61025e+04 Fmax= 5.60872e+01, atom= 1026\n", - "Step= 981, Dmax= 4.5e-03 nm, Epot= -4.61031e+04 Fmax= 4.45764e+01, atom= 1026\n", - "Step= 982, Dmax= 5.4e-03 nm, Epot= -4.61036e+04 Fmax= 7.54621e+01, atom= 1026\n", - "Step= 983, Dmax= 6.5e-03 nm, Epot= -4.61042e+04 Fmax= 7.08865e+01, atom= 1026\n", - "Step= 984, Dmax= 7.8e-03 nm, Epot= -4.61046e+04 Fmax= 1.01943e+02, atom= 1026\n", - "Step= 985, Dmax= 9.4e-03 nm, Epot= -4.61051e+04 Fmax= 1.09669e+02, atom= 1026\n", - "Step= 986, Dmax= 1.1e-02 nm, Epot= -4.61051e+04 Fmax= 1.39034e+02, atom= 1026\n", - "Step= 987, Dmax= 1.3e-02 nm, Epot= -4.61053e+04 Fmax= 1.66041e+02, atom= 1026\n", - "Step= 989, Dmax= 8.1e-03 nm, Epot= -4.61075e+04 Fmax= 2.46161e+01, atom= 4336\n", - "Step= 990, Dmax= 9.7e-03 nm, Epot= -4.61084e+04 Fmax= 1.87621e+02, atom= 1026\n", - "Step= 991, Dmax= 1.2e-02 nm, Epot= -4.61101e+04 Fmax= 8.92817e+01, atom= 1026\n", - "Step= 993, Dmax= 7.0e-03 nm, Epot= -4.61108e+04 Fmax= 6.53803e+01, atom= 1026\n", - "Step= 994, Dmax= 8.4e-03 nm, Epot= -4.61110e+04 Fmax= 1.19211e+02, atom= 1026\n", - "Step= 995, Dmax= 1.0e-02 nm, Epot= -4.61118e+04 Fmax= 1.05027e+02, atom= 1026\n", - "Step= 997, Dmax= 6.0e-03 nm, Epot= -4.61127e+04 Fmax= 3.14732e+01, atom= 1026\n", - "Step= 998, Dmax= 7.2e-03 nm, Epot= -4.61132e+04 Fmax= 1.38389e+02, atom= 1026\n", - "Step= 999, Dmax= 8.7e-03 nm, Epot= -4.61144e+04 Fmax= 6.15178e+01, atom= 1026\n", - "Step= 1000, Dmax= 1.0e-02 nm, Epot= -4.61141e+04 Fmax= 1.83454e+02, atom= 1026\n", + "Step= 69, Dmax= 6.6e-02 nm, Epot= -4.10939e+04 Fmax= 2.04464e+03, atom= 652\n", + "Step= 70, Dmax= 8.0e-02 nm, Epot= -4.11802e+04 Fmax= 2.15417e+03, atom= 652\n", + "Step= 72, Dmax= 4.8e-02 nm, Epot= -4.13412e+04 Fmax= 5.26577e+02, atom= 1469\n", + "Step= 73, Dmax= 5.7e-02 nm, Epot= -4.14448e+04 Fmax= 4.39032e+03, atom= 113\n", + "Step= 74, Dmax= 6.9e-02 nm, Epot= -4.15754e+04 Fmax= 1.06623e+03, atom= 170\n", + "Step= 75, Dmax= 8.3e-02 nm, Epot= -4.16106e+04 Fmax= 4.02645e+03, atom= 170\n", + "Step= 76, Dmax= 9.9e-02 nm, Epot= -4.17108e+04 Fmax= 1.42297e+03, atom= 113\n", + "Step= 78, Dmax= 5.9e-02 nm, Epot= -4.18203e+04 Fmax= 6.25564e+02, atom= 1281\n", + "Step= 79, Dmax= 7.1e-02 nm, Epot= -4.19431e+04 Fmax= 1.31156e+03, atom= 1281\n", + "Step= 81, Dmax= 4.3e-02 nm, Epot= -4.20475e+04 Fmax= 6.75956e+02, atom= 170\n", + "Step= 82, Dmax= 5.1e-02 nm, Epot= -4.21342e+04 Fmax= 8.44703e+02, atom= 170\n", + "Step= 83, Dmax= 6.2e-02 nm, Epot= -4.22080e+04 Fmax= 1.08376e+03, atom= 170\n", + "Step= 84, Dmax= 7.4e-02 nm, Epot= -4.22579e+04 Fmax= 1.35636e+03, atom= 170\n", + "Step= 85, Dmax= 8.9e-02 nm, Epot= -4.23002e+04 Fmax= 1.18031e+03, atom= 1281\n", + "Step= 87, Dmax= 5.3e-02 nm, Epot= -4.24241e+04 Fmax= 5.93261e+02, atom= 240\n", + "Step= 88, Dmax= 6.4e-02 nm, Epot= -4.24516e+04 Fmax= 1.85303e+03, atom= 850\n", + "Step= 89, Dmax= 7.7e-02 nm, Epot= -4.25603e+04 Fmax= 1.13979e+03, atom= 850\n", + "Step= 91, Dmax= 4.6e-02 nm, Epot= -4.26388e+04 Fmax= 4.70422e+02, atom= 70\n", + "Step= 92, Dmax= 5.5e-02 nm, Epot= -4.27223e+04 Fmax= 7.49647e+02, atom= 70\n", + "Step= 94, Dmax= 3.3e-02 nm, Epot= -4.27898e+04 Fmax= 3.79446e+02, atom= 1589\n", + "Step= 95, Dmax= 4.0e-02 nm, Epot= -4.28411e+04 Fmax= 1.38630e+03, atom= 1589\n", + "Step= 96, Dmax= 4.8e-02 nm, Epot= -4.29084e+04 Fmax= 4.60233e+02, atom= 434\n", + "Step= 97, Dmax= 5.7e-02 nm, Epot= -4.29653e+04 Fmax= 1.77860e+03, atom= 434\n", + "Step= 98, Dmax= 6.9e-02 nm, Epot= -4.30177e+04 Fmax= 6.70254e+02, atom= 1589\n", + "Step= 100, Dmax= 4.1e-02 nm, Epot= -4.30756e+04 Fmax= 4.30153e+02, atom= 3179\n", + "Step= 101, Dmax= 4.9e-02 nm, Epot= -4.31321e+04 Fmax= 8.24552e+02, atom= 1589\n", + "Step= 102, Dmax= 5.9e-02 nm, Epot= -4.31471e+04 Fmax= 1.75411e+03, atom= 1589\n", + "Step= 103, Dmax= 7.1e-02 nm, Epot= -4.32164e+04 Fmax= 6.37465e+02, atom= 434\n", + "Step= 104, Dmax= 8.5e-02 nm, Epot= -4.32407e+04 Fmax= 2.03419e+03, atom= 434\n", + "Step= 105, Dmax= 1.0e-01 nm, Epot= -4.32805e+04 Fmax= 1.15510e+03, atom= 1589\n", + "Step= 107, Dmax= 6.2e-02 nm, Epot= -4.33413e+04 Fmax= 7.60702e+02, atom= 317\n", + "Step= 108, Dmax= 7.4e-02 nm, Epot= -4.33930e+04 Fmax= 5.24166e+02, atom= 421\n", + "Step= 110, Dmax= 4.4e-02 nm, Epot= -4.34409e+04 Fmax= 4.94250e+02, atom= 1310\n", + "Step= 111, Dmax= 5.3e-02 nm, Epot= -4.34520e+04 Fmax= 7.46669e+02, atom= 809\n", + "Step= 112, Dmax= 6.4e-02 nm, Epot= -4.34530e+04 Fmax= 1.01330e+03, atom= 1338\n", + "Step= 113, Dmax= 7.7e-02 nm, Epot= -4.34772e+04 Fmax= 9.73190e+02, atom= 1338\n", + "Step= 115, Dmax= 4.6e-02 nm, Epot= -4.36055e+04 Fmax= 2.26279e+02, atom= 8764\n", + "Step= 117, Dmax= 2.8e-02 nm, Epot= -4.36482e+04 Fmax= 3.53046e+02, atom= 9764\n", + "Step= 118, Dmax= 3.3e-02 nm, Epot= -4.36615e+04 Fmax= 5.72281e+02, atom= 97\n", + "Step= 119, Dmax= 4.0e-02 nm, Epot= -4.37004e+04 Fmax= 5.89451e+02, atom= 97\n", + "Step= 120, Dmax= 4.8e-02 nm, Epot= -4.37113e+04 Fmax= 7.40817e+02, atom= 97\n", + "Step= 121, Dmax= 5.7e-02 nm, Epot= -4.37209e+04 Fmax= 8.89442e+02, atom= 97\n", + "Step= 123, Dmax= 3.4e-02 nm, Epot= -4.37990e+04 Fmax= 2.50053e+02, atom= 292\n", + "Step= 124, Dmax= 4.1e-02 nm, Epot= -4.38149e+04 Fmax= 1.67266e+03, atom= 983\n", + "Step= 125, Dmax= 4.9e-02 nm, Epot= -4.38634e+04 Fmax= 4.25221e+02, atom= 983\n", + "Step= 127, Dmax= 3.0e-02 nm, Epot= -4.38911e+04 Fmax= 2.60399e+02, atom= 983\n", + "Step= 128, Dmax= 3.6e-02 nm, Epot= -4.39122e+04 Fmax= 8.88130e+02, atom= 983\n", + "Step= 129, Dmax= 4.3e-02 nm, Epot= -4.39451e+04 Fmax= 4.05544e+02, atom= 983\n", + "Step= 131, Dmax= 2.6e-02 nm, Epot= -4.39673e+04 Fmax= 2.67327e+02, atom= 983\n", + "Step= 132, Dmax= 3.1e-02 nm, Epot= -4.39873e+04 Fmax= 7.50607e+02, atom= 983\n", + "Step= 133, Dmax= 3.7e-02 nm, Epot= -4.40119e+04 Fmax= 3.91773e+02, atom= 983\n", + "Step= 134, Dmax= 4.4e-02 nm, Epot= -4.40212e+04 Fmax= 1.06100e+03, atom= 983\n", + "Step= 135, Dmax= 5.3e-02 nm, Epot= -4.40482e+04 Fmax= 5.30381e+02, atom= 983\n", + "Step= 137, Dmax= 3.2e-02 nm, Epot= -4.40755e+04 Fmax= 2.33595e+02, atom= 1550\n", + "Step= 138, Dmax= 3.8e-02 nm, Epot= -4.40792e+04 Fmax= 1.02432e+03, atom= 983\n", + "Step= 139, Dmax= 4.6e-02 nm, Epot= -4.41246e+04 Fmax= 5.36538e+02, atom= 983\n", + "Step= 140, Dmax= 5.5e-02 nm, Epot= -4.41284e+04 Fmax= 8.92441e+02, atom= 983\n", + "Step= 141, Dmax= 6.6e-02 nm, Epot= -4.41372e+04 Fmax= 9.81172e+02, atom= 983\n", + "Step= 143, Dmax= 4.0e-02 nm, Epot= -4.41830e+04 Fmax= 2.21421e+02, atom= 292\n", + "Step= 144, Dmax= 4.8e-02 nm, Epot= -4.41959e+04 Fmax= 9.82634e+02, atom= 681\n", + "Step= 145, Dmax= 5.7e-02 nm, Epot= -4.42008e+04 Fmax= 1.27957e+03, atom= 983\n", + "Step= 146, Dmax= 6.8e-02 nm, Epot= -4.42377e+04 Fmax= 5.80174e+02, atom= 983\n", + "Step= 148, Dmax= 4.1e-02 nm, Epot= -4.42668e+04 Fmax= 3.80146e+02, atom= 681\n", + "Step= 150, Dmax= 2.5e-02 nm, Epot= -4.42906e+04 Fmax= 1.43903e+02, atom= 681\n", + "Step= 151, Dmax= 3.0e-02 nm, Epot= -4.42986e+04 Fmax= 8.00341e+02, atom= 681\n", + "Step= 152, Dmax= 3.5e-02 nm, Epot= -4.43427e+04 Fmax= 2.10513e+02, atom= 681\n", + "Step= 154, Dmax= 2.1e-02 nm, Epot= -4.43587e+04 Fmax= 3.21124e+02, atom= 681\n", + "Step= 155, Dmax= 2.6e-02 nm, Epot= -4.43728e+04 Fmax= 3.68379e+02, atom= 681\n", + "Step= 156, Dmax= 3.1e-02 nm, Epot= -4.43838e+04 Fmax= 4.31187e+02, atom= 681\n", + "Step= 157, Dmax= 3.7e-02 nm, Epot= -4.43941e+04 Fmax= 5.81376e+02, atom= 681\n", + "Step= 158, Dmax= 4.4e-02 nm, Epot= -4.44034e+04 Fmax= 5.63750e+02, atom= 681\n", + "Step= 160, Dmax= 2.6e-02 nm, Epot= -4.44308e+04 Fmax= 9.28600e+01, atom= 983\n", + "Step= 161, Dmax= 3.2e-02 nm, Epot= -4.44547e+04 Fmax= 8.00824e+02, atom= 983\n", + "Step= 162, Dmax= 3.8e-02 nm, Epot= -4.44837e+04 Fmax= 4.80872e+02, atom= 681\n", + "Step= 164, Dmax= 2.3e-02 nm, Epot= -4.44992e+04 Fmax= 2.08877e+02, atom= 681\n", + "Step= 165, Dmax= 2.7e-02 nm, Epot= -4.45087e+04 Fmax= 5.78343e+02, atom= 681\n", + "Step= 166, Dmax= 3.3e-02 nm, Epot= -4.45223e+04 Fmax= 3.13594e+02, atom= 681\n", + "Step= 168, Dmax= 2.0e-02 nm, Epot= -4.45345e+04 Fmax= 1.32850e+02, atom= 681\n", + "Step= 169, Dmax= 2.4e-02 nm, Epot= -4.45434e+04 Fmax= 5.16686e+02, atom= 681\n", + "Step= 170, Dmax= 2.8e-02 nm, Epot= -4.45622e+04 Fmax= 2.22004e+02, atom= 681\n", + "Step= 172, Dmax= 1.7e-02 nm, Epot= -4.45718e+04 Fmax= 2.13735e+02, atom= 681\n", + "Step= 173, Dmax= 2.1e-02 nm, Epot= -4.45806e+04 Fmax= 3.12405e+02, atom= 681\n", + "Step= 174, Dmax= 2.5e-02 nm, Epot= -4.45886e+04 Fmax= 3.18511e+02, atom= 681\n", + "Step= 175, Dmax= 3.0e-02 nm, Epot= -4.45949e+04 Fmax= 4.49565e+02, atom= 681\n", + "Step= 176, Dmax= 3.5e-02 nm, Epot= -4.46012e+04 Fmax= 4.41628e+02, atom= 681\n", + "Step= 177, Dmax= 4.3e-02 nm, Epot= -4.46024e+04 Fmax= 6.80731e+02, atom= 681\n", + "Step= 178, Dmax= 5.1e-02 nm, Epot= -4.46087e+04 Fmax= 5.79259e+02, atom= 681\n", + "Step= 180, Dmax= 3.1e-02 nm, Epot= -4.46340e+04 Fmax= 1.09441e+02, atom= 983\n", + "Step= 182, Dmax= 1.8e-02 nm, Epot= -4.46458e+04 Fmax= 2.53528e+02, atom= 983\n", + "Step= 183, Dmax= 2.2e-02 nm, Epot= -4.46526e+04 Fmax= 3.37533e+02, atom= 681\n", + "Step= 184, Dmax= 2.6e-02 nm, Epot= -4.46607e+04 Fmax= 3.22827e+02, atom= 681\n", + "Step= 185, Dmax= 3.2e-02 nm, Epot= -4.46640e+04 Fmax= 4.85920e+02, atom= 681\n", + "Step= 186, Dmax= 3.8e-02 nm, Epot= -4.46706e+04 Fmax= 4.41631e+02, atom= 681\n", + "Step= 188, Dmax= 2.3e-02 nm, Epot= -4.46878e+04 Fmax= 6.99539e+01, atom= 983\n", + "Step= 189, Dmax= 2.7e-02 nm, Epot= -4.46916e+04 Fmax= 6.72942e+02, atom= 983\n", + "Step= 190, Dmax= 3.3e-02 nm, Epot= -4.47196e+04 Fmax= 3.42267e+02, atom= 681\n", + "Step= 192, Dmax= 2.0e-02 nm, Epot= -4.47291e+04 Fmax= 1.69135e+02, atom= 681\n", + "Step= 193, Dmax= 2.4e-02 nm, Epot= -4.47341e+04 Fmax= 4.38089e+02, atom= 681\n", + "Step= 194, Dmax= 2.8e-02 nm, Epot= -4.47428e+04 Fmax= 2.60042e+02, atom= 681\n", + "Step= 196, Dmax= 1.7e-02 nm, Epot= -4.47509e+04 Fmax= 1.00247e+02, atom= 681\n", + "Step= 197, Dmax= 2.0e-02 nm, Epot= -4.47564e+04 Fmax= 4.08079e+02, atom= 681\n", + "Step= 198, Dmax= 2.5e-02 nm, Epot= -4.47696e+04 Fmax= 1.69258e+02, atom= 681\n", + "Step= 200, Dmax= 1.5e-02 nm, Epot= -4.47760e+04 Fmax= 1.79183e+02, atom= 681\n", + "Step= 201, Dmax= 1.8e-02 nm, Epot= -4.47820e+04 Fmax= 2.30397e+02, atom= 681\n", + "Step= 202, Dmax= 2.1e-02 nm, Epot= -4.47871e+04 Fmax= 2.66957e+02, atom= 681\n", + "Step= 203, Dmax= 2.5e-02 nm, Epot= -4.47922e+04 Fmax= 3.29333e+02, atom= 681\n", + "Step= 204, Dmax= 3.1e-02 nm, Epot= -4.47953e+04 Fmax= 3.71861e+02, atom= 681\n", + "Step= 205, Dmax= 3.7e-02 nm, Epot= -4.47976e+04 Fmax= 4.93454e+02, atom= 681\n", + "Step= 206, Dmax= 4.4e-02 nm, Epot= -4.47986e+04 Fmax= 4.95148e+02, atom= 681\n", + "Step= 208, Dmax= 2.6e-02 nm, Epot= -4.48210e+04 Fmax= 6.43185e+01, atom= 983\n", + "Step= 210, Dmax= 1.6e-02 nm, Epot= -4.48271e+04 Fmax= 2.21498e+02, atom= 681\n", + "Step= 211, Dmax= 1.9e-02 nm, Epot= -4.48332e+04 Fmax= 2.63512e+02, atom= 642\n", + "Step= 212, Dmax= 2.3e-02 nm, Epot= -4.48369e+04 Fmax= 2.88733e+02, atom= 642\n", + "Step= 213, Dmax= 2.7e-02 nm, Epot= -4.48374e+04 Fmax= 4.27319e+02, atom= 642\n", + "Step= 214, Dmax= 3.3e-02 nm, Epot= -4.48457e+04 Fmax= 3.65651e+02, atom= 642\n", + "Step= 216, Dmax= 2.0e-02 nm, Epot= -4.48645e+04 Fmax= 6.75728e+01, atom= 566\n", + "Step= 218, Dmax= 1.2e-02 nm, Epot= -4.48702e+04 Fmax= 2.10278e+02, atom= 642\n", + "Step= 219, Dmax= 1.4e-02 nm, Epot= -4.48787e+04 Fmax= 1.59517e+02, atom= 642\n", + "Step= 220, Dmax= 1.7e-02 nm, Epot= -4.48816e+04 Fmax= 2.37098e+02, atom= 642\n", + "Step= 221, Dmax= 2.0e-02 nm, Epot= -4.48863e+04 Fmax= 2.64822e+02, atom= 642\n", + "Step= 222, Dmax= 2.5e-02 nm, Epot= -4.48878e+04 Fmax= 3.15225e+02, atom= 642\n", + "Step= 223, Dmax= 2.9e-02 nm, Epot= -4.48880e+04 Fmax= 4.17213e+02, atom= 642\n", + "Step= 224, Dmax= 3.5e-02 nm, Epot= -4.48898e+04 Fmax= 4.16968e+02, atom= 642\n", + "Step= 226, Dmax= 2.1e-02 nm, Epot= -4.49124e+04 Fmax= 8.02827e+01, atom= 1517\n", + "Step= 228, Dmax= 1.3e-02 nm, Epot= -4.49177e+04 Fmax= 2.24192e+02, atom= 809\n", + "Step= 229, Dmax= 1.5e-02 nm, Epot= -4.49250e+04 Fmax= 1.52218e+02, atom= 809\n", + "Step= 230, Dmax= 1.8e-02 nm, Epot= -4.49260e+04 Fmax= 2.90450e+02, atom= 809\n", + "Step= 231, Dmax= 2.2e-02 nm, Epot= -4.49326e+04 Fmax= 2.40121e+02, atom= 809\n", + "Step= 233, Dmax= 1.3e-02 nm, Epot= -4.49417e+04 Fmax= 6.49885e+01, atom= 401\n", + "Step= 235, Dmax= 7.9e-03 nm, Epot= -4.49471e+04 Fmax= 1.35759e+02, atom= 401\n", + "Step= 236, Dmax= 9.5e-03 nm, Epot= -4.49523e+04 Fmax= 1.08182e+02, atom= 401\n", + "Step= 237, Dmax= 1.1e-02 nm, Epot= -4.49565e+04 Fmax= 1.81130e+02, atom= 401\n", + "Step= 238, Dmax= 1.4e-02 nm, Epot= -4.49614e+04 Fmax= 1.69196e+02, atom= 401\n", + "Step= 239, Dmax= 1.6e-02 nm, Epot= -4.49645e+04 Fmax= 2.52875e+02, atom= 401\n", + "Step= 240, Dmax= 2.0e-02 nm, Epot= -4.49692e+04 Fmax= 2.50626e+02, atom= 401\n", + "Step= 241, Dmax= 2.4e-02 nm, Epot= -4.49705e+04 Fmax= 3.65892e+02, atom= 401\n", + "Step= 242, Dmax= 2.8e-02 nm, Epot= -4.49751e+04 Fmax= 3.59765e+02, atom= 401\n", + "Step= 244, Dmax= 1.7e-02 nm, Epot= -4.49854e+04 Fmax= 6.73207e+01, atom= 401\n", + "Step= 246, Dmax= 1.0e-02 nm, Epot= -4.49913e+04 Fmax= 2.18625e+02, atom= 401\n", + "Step= 247, Dmax= 1.2e-02 nm, Epot= -4.49966e+04 Fmax= 1.06170e+02, atom= 401\n", + "Step= 248, Dmax= 1.5e-02 nm, Epot= -4.50010e+04 Fmax= 2.67906e+02, atom= 401\n", + "Step= 249, Dmax= 1.8e-02 nm, Epot= -4.50063e+04 Fmax= 1.80823e+02, atom= 401\n", + "Step= 250, Dmax= 2.1e-02 nm, Epot= -4.50073e+04 Fmax= 3.71151e+02, atom= 401\n", + "Step= 251, Dmax= 2.5e-02 nm, Epot= -4.50133e+04 Fmax= 2.91756e+02, atom= 401\n", + "Step= 253, Dmax= 1.5e-02 nm, Epot= -4.50202e+04 Fmax= 9.03754e+01, atom= 401\n", + "Step= 254, Dmax= 1.8e-02 nm, Epot= -4.50237e+04 Fmax= 4.05349e+02, atom= 401\n", + "Step= 255, Dmax= 2.2e-02 nm, Epot= -4.50323e+04 Fmax= 1.73953e+02, atom= 401\n", + "Step= 257, Dmax= 1.3e-02 nm, Epot= -4.50365e+04 Fmax= 1.37803e+02, atom= 401\n", + "Step= 258, Dmax= 1.6e-02 nm, Epot= -4.50395e+04 Fmax= 2.67295e+02, atom= 401\n", + "Step= 259, Dmax= 1.9e-02 nm, Epot= -4.50443e+04 Fmax= 2.16125e+02, atom= 401\n", + "Step= 260, Dmax= 2.3e-02 nm, Epot= -4.50449e+04 Fmax= 3.64110e+02, atom= 401\n", + "Step= 261, Dmax= 2.7e-02 nm, Epot= -4.50491e+04 Fmax= 3.46302e+02, atom= 401\n", + "Step= 263, Dmax= 1.6e-02 nm, Epot= -4.50579e+04 Fmax= 6.90870e+01, atom= 401\n", + "Step= 264, Dmax= 2.0e-02 nm, Epot= -4.50631e+04 Fmax= 4.63914e+02, atom= 401\n", + "Step= 265, Dmax= 2.4e-02 nm, Epot= -4.50730e+04 Fmax= 1.72436e+02, atom= 401\n", + "Step= 267, Dmax= 1.4e-02 nm, Epot= -4.50768e+04 Fmax= 1.59719e+02, atom= 401\n", + "Step= 268, Dmax= 1.7e-02 nm, Epot= -4.50793e+04 Fmax= 2.67016e+02, atom= 401\n", + "Step= 269, Dmax= 2.0e-02 nm, Epot= -4.50833e+04 Fmax= 2.47747e+02, atom= 401\n", + "Step= 270, Dmax= 2.4e-02 nm, Epot= -4.50836e+04 Fmax= 3.68733e+02, atom= 401\n", + "Step= 271, Dmax= 2.9e-02 nm, Epot= -4.50861e+04 Fmax= 3.95854e+02, atom= 401\n", + "Step= 273, Dmax= 1.8e-02 nm, Epot= -4.50968e+04 Fmax= 5.60686e+01, atom= 401\n", + "Step= 274, Dmax= 2.1e-02 nm, Epot= -4.51039e+04 Fmax= 5.17311e+02, atom= 401\n", + "Step= 275, Dmax= 2.5e-02 nm, Epot= -4.51143e+04 Fmax= 1.85720e+02, atom= 401\n", + "Step= 277, Dmax= 1.5e-02 nm, Epot= -4.51178e+04 Fmax= 1.75657e+02, atom= 401\n", + "Step= 278, Dmax= 1.8e-02 nm, Epot= -4.51196e+04 Fmax= 2.78257e+02, atom= 401\n", + "Step= 279, Dmax= 2.2e-02 nm, Epot= -4.51230e+04 Fmax= 2.73040e+02, atom= 401\n", + "Step= 281, Dmax= 1.3e-02 nm, Epot= -4.51292e+04 Fmax= 5.69754e+01, atom= 401\n", + "Step= 282, Dmax= 1.6e-02 nm, Epot= -4.51354e+04 Fmax= 3.42278e+02, atom= 401\n", + "Step= 283, Dmax= 1.9e-02 nm, Epot= -4.51422e+04 Fmax= 1.44151e+02, atom= 401\n", + "Step= 285, Dmax= 1.1e-02 nm, Epot= -4.51455e+04 Fmax= 1.24741e+02, atom= 401\n", + "Step= 286, Dmax= 1.4e-02 nm, Epot= -4.51481e+04 Fmax= 2.14771e+02, atom= 401\n", + "Step= 287, Dmax= 1.6e-02 nm, Epot= -4.51516e+04 Fmax= 1.94119e+02, atom= 401\n", + "Step= 288, Dmax= 2.0e-02 nm, Epot= -4.51526e+04 Fmax= 2.94393e+02, atom= 401\n", + "Step= 289, Dmax= 2.4e-02 nm, Epot= -4.51553e+04 Fmax= 3.07843e+02, atom= 401\n", + "Step= 291, Dmax= 1.4e-02 nm, Epot= -4.51628e+04 Fmax= 5.11250e+01, atom= 401\n", + "Step= 292, Dmax= 1.7e-02 nm, Epot= -4.51698e+04 Fmax= 3.67684e+02, atom= 401\n", + "Step= 293, Dmax= 2.0e-02 nm, Epot= -4.51767e+04 Fmax= 1.53383e+02, atom= 401\n", + "Step= 295, Dmax= 1.2e-02 nm, Epot= -4.51798e+04 Fmax= 1.39341e+02, atom= 401\n", + "Step= 296, Dmax= 1.5e-02 nm, Epot= -4.51818e+04 Fmax= 2.21630e+02, atom= 401\n", + "Step= 297, Dmax= 1.8e-02 nm, Epot= -4.51849e+04 Fmax= 2.19558e+02, atom= 401\n", + "Step= 298, Dmax= 2.1e-02 nm, Epot= -4.51857e+04 Fmax= 3.01374e+02, atom= 401\n", + "Step= 299, Dmax= 2.5e-02 nm, Epot= -4.51871e+04 Fmax= 3.50012e+02, atom= 401\n", + "Step= 300, Dmax= 3.0e-02 nm, Epot= -4.51874e+04 Fmax= 4.01144e+02, atom= 401\n", + "Step= 302, Dmax= 1.8e-02 nm, Epot= -4.51991e+04 Fmax= 7.91110e+01, atom= 732\n", + "Step= 303, Dmax= 2.2e-02 nm, Epot= -4.51996e+04 Fmax= 4.03636e+02, atom= 732\n", + "Step= 304, Dmax= 2.6e-02 nm, Epot= -4.52062e+04 Fmax= 3.25164e+02, atom= 401\n", + "Step= 306, Dmax= 1.6e-02 nm, Epot= -4.52135e+04 Fmax= 8.16744e+01, atom= 401\n", + "Step= 307, Dmax= 1.9e-02 nm, Epot= -4.52162e+04 Fmax= 3.57140e+02, atom= 401\n", + "Step= 308, Dmax= 2.3e-02 nm, Epot= -4.52222e+04 Fmax= 1.83389e+02, atom= 401\n", + "Step= 310, Dmax= 1.4e-02 nm, Epot= -4.52256e+04 Fmax= 1.33658e+02, atom= 401\n", + "Step= 311, Dmax= 1.6e-02 nm, Epot= -4.52262e+04 Fmax= 2.66531e+02, atom= 401\n", + "Step= 312, Dmax= 2.0e-02 nm, Epot= -4.52303e+04 Fmax= 2.27669e+02, atom= 401\n", + "Step= 314, Dmax= 1.2e-02 nm, Epot= -4.52355e+04 Fmax= 6.32919e+01, atom= 401\n", + "Step= 315, Dmax= 1.4e-02 nm, Epot= -4.52396e+04 Fmax= 2.64077e+02, atom= 401\n", + "Step= 316, Dmax= 1.7e-02 nm, Epot= -4.52444e+04 Fmax= 1.42809e+02, atom= 401\n", + "Step= 318, Dmax= 1.0e-02 nm, Epot= -4.52476e+04 Fmax= 9.54287e+01, atom= 401\n", + "Step= 319, Dmax= 1.2e-02 nm, Epot= -4.52497e+04 Fmax= 2.01162e+02, atom= 401\n", + "Step= 320, Dmax= 1.5e-02 nm, Epot= -4.52533e+04 Fmax= 1.60504e+02, atom= 401\n", + "Step= 321, Dmax= 1.8e-02 nm, Epot= -4.52539e+04 Fmax= 2.62924e+02, atom= 401\n", + "Step= 322, Dmax= 2.1e-02 nm, Epot= -4.52566e+04 Fmax= 2.67672e+02, atom= 401\n", + "Step= 324, Dmax= 1.3e-02 nm, Epot= -4.52632e+04 Fmax= 4.78890e+01, atom= 401\n", + "Step= 325, Dmax= 1.5e-02 nm, Epot= -4.52696e+04 Fmax= 2.89863e+02, atom= 401\n", + "Step= 326, Dmax= 1.8e-02 nm, Epot= -4.52745e+04 Fmax= 1.46259e+02, atom= 1356\n", + "Step= 328, Dmax= 1.1e-02 nm, Epot= -4.52774e+04 Fmax= 1.08762e+02, atom= 401\n", + "Step= 329, Dmax= 1.3e-02 nm, Epot= -4.52790e+04 Fmax= 2.08804e+02, atom= 1356\n", + "Step= 330, Dmax= 1.6e-02 nm, Epot= -4.52823e+04 Fmax= 1.72575e+02, atom= 401\n", + "Step= 332, Dmax= 9.4e-03 nm, Epot= -4.52861e+04 Fmax= 5.70415e+01, atom= 4016\n", + "Step= 333, Dmax= 1.1e-02 nm, Epot= -4.52898e+04 Fmax= 2.05683e+02, atom= 401\n", + "Step= 334, Dmax= 1.4e-02 nm, Epot= -4.52935e+04 Fmax= 1.13823e+02, atom= 401\n", + "Step= 336, Dmax= 8.1e-03 nm, Epot= -4.52962e+04 Fmax= 7.54581e+01, atom= 401\n", + "Step= 337, Dmax= 9.8e-03 nm, Epot= -4.52985e+04 Fmax= 1.61216e+02, atom= 1356\n", + "Step= 338, Dmax= 1.2e-02 nm, Epot= -4.53015e+04 Fmax= 1.20143e+02, atom= 1356\n", + "Step= 339, Dmax= 1.4e-02 nm, Epot= -4.53025e+04 Fmax= 2.19162e+02, atom= 1356\n", + "Step= 340, Dmax= 1.7e-02 nm, Epot= -4.53055e+04 Fmax= 1.87068e+02, atom= 1356\n", + "Step= 342, Dmax= 1.0e-02 nm, Epot= -4.53095e+04 Fmax= 5.70910e+01, atom= 4016\n", + "Step= 343, Dmax= 1.2e-02 nm, Epot= -4.53125e+04 Fmax= 2.22705e+02, atom= 401\n", + "Step= 344, Dmax= 1.5e-02 nm, Epot= -4.53164e+04 Fmax= 1.20191e+02, atom= 1356\n", + "Step= 346, Dmax= 8.8e-03 nm, Epot= -4.53189e+04 Fmax= 8.00550e+01, atom= 1356\n", + "Step= 347, Dmax= 1.1e-02 nm, Epot= -4.53206e+04 Fmax= 1.73454e+02, atom= 1356\n", + "Step= 348, Dmax= 1.3e-02 nm, Epot= -4.53235e+04 Fmax= 1.24943e+02, atom= 1356\n", + "Step= 349, Dmax= 1.5e-02 nm, Epot= -4.53237e+04 Fmax= 2.38134e+02, atom= 1356\n", + "Step= 350, Dmax= 1.8e-02 nm, Epot= -4.53269e+04 Fmax= 1.92623e+02, atom= 1356\n", + "Step= 352, Dmax= 1.1e-02 nm, Epot= -4.53309e+04 Fmax= 6.47061e+01, atom= 4016\n", + "Step= 353, Dmax= 1.3e-02 nm, Epot= -4.53325e+04 Fmax= 2.33340e+02, atom= 401\n", + "Step= 354, Dmax= 1.6e-02 nm, Epot= -4.53366e+04 Fmax= 1.32755e+02, atom= 1356\n", + "Step= 356, Dmax= 9.4e-03 nm, Epot= -4.53391e+04 Fmax= 7.97862e+01, atom= 732\n", + "Step= 357, Dmax= 1.1e-02 nm, Epot= -4.53402e+04 Fmax= 1.90449e+02, atom= 1356\n", + "Step= 358, Dmax= 1.4e-02 nm, Epot= -4.53434e+04 Fmax= 1.26101e+02, atom= 1356\n", + "Step= 360, Dmax= 8.1e-03 nm, Epot= -4.53459e+04 Fmax= 5.88508e+01, atom= 4016\n", + "Step= 361, Dmax= 9.8e-03 nm, Epot= -4.53478e+04 Fmax= 1.65977e+02, atom= 401\n", + "Step= 362, Dmax= 1.2e-02 nm, Epot= -4.53508e+04 Fmax= 1.05645e+02, atom= 1356\n", + "Step= 363, Dmax= 1.4e-02 nm, Epot= -4.53508e+04 Fmax= 2.19347e+02, atom= 1356\n", + "Step= 364, Dmax= 1.7e-02 nm, Epot= -4.53540e+04 Fmax= 1.71196e+02, atom= 1356\n", + "Step= 366, Dmax= 1.0e-02 nm, Epot= -4.53574e+04 Fmax= 6.38905e+01, atom= 7326\n", + "Step= 367, Dmax= 1.2e-02 nm, Epot= -4.53585e+04 Fmax= 2.11677e+02, atom= 732\n", + "Step= 368, Dmax= 1.5e-02 nm, Epot= -4.53621e+04 Fmax= 1.23472e+02, atom= 1356\n", + "Step= 370, Dmax= 8.7e-03 nm, Epot= -4.53644e+04 Fmax= 6.90884e+01, atom= 1356\n", + "Step= 371, Dmax= 1.0e-02 nm, Epot= -4.53655e+04 Fmax= 1.70116e+02, atom= 1356\n", + "Step= 372, Dmax= 1.3e-02 nm, Epot= -4.53684e+04 Fmax= 1.17780e+02, atom= 1356\n", + "Step= 374, Dmax= 7.6e-03 nm, Epot= -4.53708e+04 Fmax= 5.43108e+01, atom= 7326\n", + "Step= 375, Dmax= 9.1e-03 nm, Epot= -4.53727e+04 Fmax= 1.49716e+02, atom= 732\n", + "Step= 376, Dmax= 1.1e-02 nm, Epot= -4.53752e+04 Fmax= 9.37573e+01, atom= 732\n", + "Step= 377, Dmax= 1.3e-02 nm, Epot= -4.53753e+04 Fmax= 2.13574e+02, atom= 732\n", + "Step= 378, Dmax= 1.6e-02 nm, Epot= -4.53787e+04 Fmax= 1.38101e+02, atom= 732\n", + "Step= 380, Dmax= 9.4e-03 nm, Epot= -4.53813e+04 Fmax= 6.41603e+01, atom= 1356\n", + "Step= 381, Dmax= 1.1e-02 nm, Epot= -4.53816e+04 Fmax= 1.92141e+02, atom= 1356\n", + "Step= 382, Dmax= 1.4e-02 nm, Epot= -4.53854e+04 Fmax= 1.15458e+02, atom= 732\n", + "Step= 384, Dmax= 8.1e-03 nm, Epot= -4.53877e+04 Fmax= 6.75705e+01, atom= 7326\n", + "Step= 385, Dmax= 9.7e-03 nm, Epot= -4.53890e+04 Fmax= 1.47951e+02, atom= 732\n", + "Step= 386, Dmax= 1.2e-02 nm, Epot= -4.53914e+04 Fmax= 1.09483e+02, atom= 732\n", + "Step= 388, Dmax= 7.0e-03 nm, Epot= -4.53936e+04 Fmax= 4.14989e+01, atom= 732\n", + "Step= 389, Dmax= 8.4e-03 nm, Epot= -4.53953e+04 Fmax= 1.47392e+02, atom= 732\n", + "Step= 390, Dmax= 1.0e-02 nm, Epot= -4.53985e+04 Fmax= 7.96769e+01, atom= 732\n", + "Step= 392, Dmax= 6.1e-03 nm, Epot= -4.54004e+04 Fmax= 5.41914e+01, atom= 732\n", + "Step= 393, Dmax= 7.3e-03 nm, Epot= -4.54020e+04 Fmax= 1.05904e+02, atom= 732\n", + "Step= 394, Dmax= 8.7e-03 nm, Epot= -4.54040e+04 Fmax= 8.51007e+01, atom= 732\n", + "Step= 395, Dmax= 1.0e-02 nm, Epot= -4.54046e+04 Fmax= 1.49032e+02, atom= 732\n", + "Step= 396, Dmax= 1.3e-02 nm, Epot= -4.54068e+04 Fmax= 1.31882e+02, atom= 1264\n", + "Step= 398, Dmax= 7.5e-03 nm, Epot= -4.54100e+04 Fmax= 3.98925e+01, atom= 7184\n", + "Step= 399, Dmax= 9.0e-03 nm, Epot= -4.54121e+04 Fmax= 1.50702e+02, atom= 718\n", + "Step= 400, Dmax= 1.1e-02 nm, Epot= -4.54150e+04 Fmax= 9.65127e+01, atom= 1264\n", + "Step= 402, Dmax= 6.5e-03 nm, Epot= -4.54170e+04 Fmax= 4.84820e+01, atom= 1264\n", + "Step= 403, Dmax= 7.8e-03 nm, Epot= -4.54188e+04 Fmax= 1.34380e+02, atom= 1264\n", + "Step= 404, Dmax= 9.4e-03 nm, Epot= -4.54212e+04 Fmax= 7.88978e+01, atom= 1264\n", + "Step= 405, Dmax= 1.1e-02 nm, Epot= -4.54219e+04 Fmax= 1.84098e+02, atom= 1264\n", + "Step= 406, Dmax= 1.4e-02 nm, Epot= -4.54247e+04 Fmax= 1.21435e+02, atom= 1264\n", + "Step= 408, Dmax= 8.1e-03 nm, Epot= -4.54270e+04 Fmax= 5.42474e+01, atom= 1264\n", + "Step= 409, Dmax= 9.7e-03 nm, Epot= -4.54283e+04 Fmax= 1.67290e+02, atom= 1264\n", + "Step= 410, Dmax= 1.2e-02 nm, Epot= -4.54313e+04 Fmax= 9.76441e+01, atom= 1264\n", + "Step= 412, Dmax= 7.0e-03 nm, Epot= -4.54332e+04 Fmax= 5.88133e+01, atom= 1264\n", + "Step= 413, Dmax= 8.4e-03 nm, Epot= -4.54349e+04 Fmax= 1.36199e+02, atom= 1264\n", + "Step= 414, Dmax= 1.0e-02 nm, Epot= -4.54371e+04 Fmax= 9.17353e+01, atom= 1264\n", + "Step= 415, Dmax= 1.2e-02 nm, Epot= -4.54378e+04 Fmax= 1.90666e+02, atom= 1264\n", + "Step= 416, Dmax= 1.5e-02 nm, Epot= -4.54403e+04 Fmax= 1.37506e+02, atom= 1264\n", + "Step= 418, Dmax= 8.7e-03 nm, Epot= -4.54429e+04 Fmax= 5.01721e+01, atom= 1264\n", + "Step= 419, Dmax= 1.0e-02 nm, Epot= -4.54440e+04 Fmax= 1.92386e+02, atom= 1264\n", + "Step= 420, Dmax= 1.3e-02 nm, Epot= -4.54478e+04 Fmax= 9.50806e+01, atom= 1264\n", + "Step= 422, Dmax= 7.5e-03 nm, Epot= -4.54497e+04 Fmax= 7.13852e+01, atom= 1264\n", + "Step= 423, Dmax= 9.0e-03 nm, Epot= -4.54511e+04 Fmax= 1.38056e+02, atom= 1264\n", + "Step= 424, Dmax= 1.1e-02 nm, Epot= -4.54533e+04 Fmax= 1.06649e+02, atom= 1264\n", + "Step= 425, Dmax= 1.3e-02 nm, Epot= -4.54538e+04 Fmax= 1.96301e+02, atom= 1264\n", + "Step= 426, Dmax= 1.6e-02 nm, Epot= -4.54563e+04 Fmax= 1.57068e+02, atom= 1264\n", + "Step= 428, Dmax= 9.4e-03 nm, Epot= -4.54594e+04 Fmax= 4.62974e+01, atom= 7184\n", + "Step= 429, Dmax= 1.1e-02 nm, Epot= -4.54602e+04 Fmax= 2.15458e+02, atom= 1264\n", + "Step= 430, Dmax= 1.3e-02 nm, Epot= -4.54652e+04 Fmax= 9.90192e+01, atom= 1264\n", + "Step= 432, Dmax= 8.1e-03 nm, Epot= -4.54671e+04 Fmax= 7.86969e+01, atom= 1264\n", + "Step= 433, Dmax= 9.7e-03 nm, Epot= -4.54684e+04 Fmax= 1.47572e+02, atom= 1264\n", + "Step= 434, Dmax= 1.2e-02 nm, Epot= -4.54709e+04 Fmax= 1.16005e+02, atom= 1264\n", + "Step= 435, Dmax= 1.4e-02 nm, Epot= -4.54709e+04 Fmax= 2.11263e+02, atom= 1264\n", + "Step= 436, Dmax= 1.7e-02 nm, Epot= -4.54738e+04 Fmax= 1.70085e+02, atom= 1264\n", + "Step= 438, Dmax= 1.0e-02 nm, Epot= -4.54776e+04 Fmax= 5.06155e+01, atom= 7184\n", + "Step= 439, Dmax= 1.2e-02 nm, Epot= -4.54778e+04 Fmax= 2.24940e+02, atom= 1264\n", + "Step= 440, Dmax= 1.4e-02 nm, Epot= -4.54834e+04 Fmax= 1.15936e+02, atom= 1264\n", + "Step= 442, Dmax= 8.7e-03 nm, Epot= -4.54858e+04 Fmax= 7.58463e+01, atom= 1264\n", + "Step= 443, Dmax= 1.0e-02 nm, Epot= -4.54868e+04 Fmax= 1.71706e+02, atom= 1264\n", + "Step= 444, Dmax= 1.3e-02 nm, Epot= -4.54899e+04 Fmax= 1.14794e+02, atom= 1264\n", + "Step= 446, Dmax= 7.5e-03 nm, Epot= -4.54925e+04 Fmax= 5.08589e+01, atom= 1264\n", + "Step= 447, Dmax= 9.0e-03 nm, Epot= -4.54943e+04 Fmax= 1.55627e+02, atom= 1264\n", + "Step= 448, Dmax= 1.1e-02 nm, Epot= -4.54977e+04 Fmax= 9.23687e+01, atom= 1264\n", + "Step= 449, Dmax= 1.3e-02 nm, Epot= -4.54977e+04 Fmax= 2.01794e+02, atom= 1264\n", + "Step= 450, Dmax= 1.6e-02 nm, Epot= -4.55013e+04 Fmax= 1.54131e+02, atom= 1264\n", + "Step= 452, Dmax= 9.4e-03 nm, Epot= -4.55048e+04 Fmax= 6.08370e+01, atom= 5824\n", + "Step= 453, Dmax= 1.1e-02 nm, Epot= -4.55061e+04 Fmax= 2.05291e+02, atom= 1264\n", + "Step= 454, Dmax= 1.3e-02 nm, Epot= -4.55102e+04 Fmax= 1.10097e+02, atom= 1264\n", + "Step= 456, Dmax= 8.1e-03 nm, Epot= -4.55126e+04 Fmax= 6.75424e+01, atom= 1264\n", + "Step= 457, Dmax= 9.7e-03 nm, Epot= -4.55144e+04 Fmax= 1.53591e+02, atom= 1264\n", + "Step= 458, Dmax= 1.2e-02 nm, Epot= -4.55173e+04 Fmax= 1.13209e+02, atom= 1264\n", + "Step= 459, Dmax= 1.4e-02 nm, Epot= -4.55178e+04 Fmax= 2.05422e+02, atom= 1264\n", + "Step= 460, Dmax= 1.7e-02 nm, Epot= -4.55208e+04 Fmax= 1.79725e+02, atom= 1264\n", + "Step= 462, Dmax= 1.0e-02 nm, Epot= -4.55248e+04 Fmax= 5.70532e+01, atom= 5824\n", + "Step= 463, Dmax= 1.2e-02 nm, Epot= -4.55270e+04 Fmax= 2.20245e+02, atom= 1264\n", + "Step= 464, Dmax= 1.4e-02 nm, Epot= -4.55310e+04 Fmax= 1.21818e+02, atom= 1264\n", + "Step= 466, Dmax= 8.7e-03 nm, Epot= -4.55335e+04 Fmax= 6.85399e+01, atom= 1264\n", + "Step= 467, Dmax= 1.0e-02 nm, Epot= -4.55354e+04 Fmax= 1.71478e+02, atom= 1264\n", + "Step= 468, Dmax= 1.3e-02 nm, Epot= -4.55386e+04 Fmax= 1.16256e+02, atom= 1264\n", + "Step= 469, Dmax= 1.5e-02 nm, Epot= -4.55389e+04 Fmax= 2.28416e+02, atom= 1264\n", + "Step= 470, Dmax= 1.8e-02 nm, Epot= -4.55423e+04 Fmax= 1.86440e+02, atom= 1264\n", + "Step= 472, Dmax= 1.1e-02 nm, Epot= -4.55462e+04 Fmax= 6.65599e+01, atom= 5824\n", + "Step= 473, Dmax= 1.3e-02 nm, Epot= -4.55479e+04 Fmax= 2.35647e+02, atom= 1264\n", + "Step= 474, Dmax= 1.6e-02 nm, Epot= -4.55520e+04 Fmax= 1.32947e+02, atom= 1264\n", + "Step= 476, Dmax= 9.3e-03 nm, Epot= -4.55546e+04 Fmax= 7.12243e+01, atom= 1264\n", + "Step= 477, Dmax= 1.1e-02 nm, Epot= -4.55563e+04 Fmax= 1.88520e+02, atom= 1264\n", + "Step= 478, Dmax= 1.3e-02 nm, Epot= -4.55597e+04 Fmax= 1.21857e+02, atom= 1264\n", + "Step= 480, Dmax= 8.1e-03 nm, Epot= -4.55622e+04 Fmax= 6.11391e+01, atom= 1264\n", + "Step= 481, Dmax= 9.7e-03 nm, Epot= -4.55645e+04 Fmax= 1.72616e+02, atom= 1264\n", + "Step= 482, Dmax= 1.2e-02 nm, Epot= -4.55675e+04 Fmax= 9.73076e+01, atom= 1264\n", + "Step= 483, Dmax= 1.4e-02 nm, Epot= -4.55682e+04 Fmax= 2.39947e+02, atom= 1264\n", + "Step= 484, Dmax= 1.7e-02 nm, Epot= -4.55718e+04 Fmax= 1.48898e+02, atom= 1264\n", + "Step= 486, Dmax= 1.0e-02 nm, Epot= -4.55746e+04 Fmax= 7.07733e+01, atom= 1264\n", + "Step= 487, Dmax= 1.2e-02 nm, Epot= -4.55758e+04 Fmax= 2.11975e+02, atom= 1264\n", + "Step= 488, Dmax= 1.4e-02 nm, Epot= -4.55797e+04 Fmax= 1.24149e+02, atom= 1264\n", + "Step= 490, Dmax= 8.7e-03 nm, Epot= -4.55820e+04 Fmax= 7.05765e+01, atom= 1264\n", + "Step= 491, Dmax= 1.0e-02 nm, Epot= -4.55838e+04 Fmax= 1.80952e+02, atom= 1264\n", + "Step= 492, Dmax= 1.2e-02 nm, Epot= -4.55867e+04 Fmax= 1.08217e+02, atom= 1264\n", + "Step= 493, Dmax= 1.5e-02 nm, Epot= -4.55869e+04 Fmax= 2.55069e+02, atom= 1264\n", + "Step= 494, Dmax= 1.8e-02 nm, Epot= -4.55905e+04 Fmax= 1.62458e+02, atom= 1264\n", + "Step= 496, Dmax= 1.1e-02 nm, Epot= -4.55934e+04 Fmax= 7.19876e+01, atom= 1264\n", + "Step= 497, Dmax= 1.3e-02 nm, Epot= -4.55939e+04 Fmax= 2.33657e+02, atom= 1264\n", + "Step= 498, Dmax= 1.6e-02 nm, Epot= -4.55982e+04 Fmax= 1.29079e+02, atom= 1264\n", + "Step= 500, Dmax= 9.3e-03 nm, Epot= -4.56005e+04 Fmax= 7.82755e+01, atom= 1264\n", + "Step= 501, Dmax= 1.1e-02 nm, Epot= -4.56017e+04 Fmax= 1.91028e+02, atom= 1264\n", + "Step= 502, Dmax= 1.3e-02 nm, Epot= -4.56045e+04 Fmax= 1.17858e+02, atom= 1264\n", + "Step= 504, Dmax= 8.1e-03 nm, Epot= -4.56067e+04 Fmax= 6.12183e+01, atom= 1264\n", + "Step= 505, Dmax= 9.7e-03 nm, Epot= -4.56084e+04 Fmax= 1.57054e+02, atom= 1264\n", + "Step= 506, Dmax= 1.2e-02 nm, Epot= -4.56109e+04 Fmax= 1.11038e+02, atom= 1264\n", + "Step= 507, Dmax= 1.4e-02 nm, Epot= -4.56113e+04 Fmax= 2.02945e+02, atom= 1264\n", + "Step= 508, Dmax= 1.7e-02 nm, Epot= -4.56137e+04 Fmax= 1.82632e+02, atom= 1264\n", + "Step= 510, Dmax= 1.0e-02 nm, Epot= -4.56170e+04 Fmax= 5.44213e+01, atom= 5824\n", + "Step= 511, Dmax= 1.2e-02 nm, Epot= -4.56188e+04 Fmax= 2.14129e+02, atom= 1264\n", + "Step= 512, Dmax= 1.4e-02 nm, Epot= -4.56219e+04 Fmax= 1.22899e+02, atom= 1264\n", + "Step= 514, Dmax= 8.7e-03 nm, Epot= -4.56240e+04 Fmax= 6.72173e+01, atom= 1264\n", + "Step= 515, Dmax= 1.0e-02 nm, Epot= -4.56252e+04 Fmax= 1.68104e+02, atom= 1264\n", + "Step= 516, Dmax= 1.2e-02 nm, Epot= -4.56278e+04 Fmax= 1.19144e+02, atom= 1264\n", + "Step= 518, Dmax= 7.5e-03 nm, Epot= -4.56298e+04 Fmax= 5.14206e+01, atom= 5824\n", + "Step= 519, Dmax= 9.0e-03 nm, Epot= -4.56316e+04 Fmax= 1.59831e+02, atom= 1264\n", + "Step= 520, Dmax= 1.1e-02 nm, Epot= -4.56341e+04 Fmax= 8.75089e+01, atom= 1264\n", + "Step= 521, Dmax= 1.3e-02 nm, Epot= -4.56341e+04 Fmax= 2.25079e+02, atom= 1264\n", + "Step= 522, Dmax= 1.6e-02 nm, Epot= -4.56374e+04 Fmax= 1.31770e+02, atom= 1264\n", + "Step= 524, Dmax= 9.3e-03 nm, Epot= -4.56396e+04 Fmax= 7.20213e+01, atom= 1264\n", + "Step= 525, Dmax= 1.1e-02 nm, Epot= -4.56401e+04 Fmax= 1.81395e+02, atom= 1264\n", + "Step= 526, Dmax= 1.3e-02 nm, Epot= -4.56429e+04 Fmax= 1.27643e+02, atom= 1264\n", + "Step= 528, Dmax= 8.0e-03 nm, Epot= -4.56452e+04 Fmax= 5.65556e+01, atom= 5824\n", + "Step= 529, Dmax= 9.6e-03 nm, Epot= -4.56462e+04 Fmax= 1.68386e+02, atom= 1264\n", + "Step= 530, Dmax= 1.2e-02 nm, Epot= -4.56490e+04 Fmax= 9.67118e+01, atom= 1264\n", + "Step= 532, Dmax= 6.9e-03 nm, Epot= -4.56508e+04 Fmax= 5.82563e+01, atom= 1264\n", + "Step= 533, Dmax= 8.3e-03 nm, Epot= -4.56519e+04 Fmax= 1.26980e+02, atom= 1264\n", + "Step= 534, Dmax= 1.0e-02 nm, Epot= -4.56539e+04 Fmax= 1.03427e+02, atom= 1264\n", + "Step= 536, Dmax= 6.0e-03 nm, Epot= -4.56560e+04 Fmax= 3.59879e+01, atom= 582\n", + "Step= 537, Dmax= 7.2e-03 nm, Epot= -4.56578e+04 Fmax= 1.31417e+02, atom= 626\n", + "Step= 538, Dmax= 8.6e-03 nm, Epot= -4.56602e+04 Fmax= 7.34455e+01, atom= 626\n", + "Step= 539, Dmax= 1.0e-02 nm, Epot= -4.56603e+04 Fmax= 1.73195e+02, atom= 626\n", + "Step= 540, Dmax= 1.2e-02 nm, Epot= -4.56631e+04 Fmax= 1.21107e+02, atom= 626\n", + "Step= 542, Dmax= 7.5e-03 nm, Epot= -4.56653e+04 Fmax= 5.14276e+01, atom= 626\n", + "Step= 543, Dmax= 9.0e-03 nm, Epot= -4.56662e+04 Fmax= 1.71196e+02, atom= 626\n", + "Step= 544, Dmax= 1.1e-02 nm, Epot= -4.56691e+04 Fmax= 8.82880e+01, atom= 626\n", + "Step= 546, Dmax= 6.5e-03 nm, Epot= -4.56706e+04 Fmax= 6.41895e+01, atom= 626\n", + "Step= 547, Dmax= 7.7e-03 nm, Epot= -4.56720e+04 Fmax= 1.17044e+02, atom= 626\n", + "Step= 548, Dmax= 9.3e-03 nm, Epot= -4.56736e+04 Fmax= 1.02734e+02, atom= 626\n", + "Step= 549, Dmax= 1.1e-02 nm, Epot= -4.56743e+04 Fmax= 1.61741e+02, atom= 626\n", + "Step= 550, Dmax= 1.3e-02 nm, Epot= -4.56759e+04 Fmax= 1.54384e+02, atom= 626\n", + "Step= 552, Dmax= 8.0e-03 nm, Epot= -4.56782e+04 Fmax= 3.38864e+01, atom= 111\n", + "Step= 553, Dmax= 9.6e-03 nm, Epot= -4.56801e+04 Fmax= 2.14097e+02, atom= 626\n", + "Step= 554, Dmax= 1.2e-02 nm, Epot= -4.56835e+04 Fmax= 7.52265e+01, atom= 626\n", + "Step= 556, Dmax= 6.9e-03 nm, Epot= -4.56849e+04 Fmax= 8.64305e+01, atom= 626\n", + "Step= 557, Dmax= 8.3e-03 nm, Epot= -4.56861e+04 Fmax= 1.08619e+02, atom= 626\n", + "Step= 558, Dmax= 1.0e-02 nm, Epot= -4.56873e+04 Fmax= 1.27482e+02, atom= 626\n", + "Step= 559, Dmax= 1.2e-02 nm, Epot= -4.56883e+04 Fmax= 1.56156e+02, atom= 626\n", + "Step= 560, Dmax= 1.4e-02 nm, Epot= -4.56892e+04 Fmax= 1.83907e+02, atom= 626\n", + "Step= 561, Dmax= 1.7e-02 nm, Epot= -4.56895e+04 Fmax= 2.29917e+02, atom= 626\n", + "Step= 562, Dmax= 2.1e-02 nm, Epot= -4.56900e+04 Fmax= 2.59564e+02, atom= 626\n", + "Step= 564, Dmax= 1.2e-02 nm, Epot= -4.56946e+04 Fmax= 4.79706e+01, atom= 111\n", + "Step= 565, Dmax= 1.5e-02 nm, Epot= -4.56952e+04 Fmax= 2.71962e+02, atom= 626\n", + "Step= 566, Dmax= 1.8e-02 nm, Epot= -4.56986e+04 Fmax= 1.97401e+02, atom= 626\n", + "Step= 568, Dmax= 1.1e-02 nm, Epot= -4.57012e+04 Fmax= 5.53465e+01, atom= 339\n", + "Step= 569, Dmax= 1.3e-02 nm, Epot= -4.57014e+04 Fmax= 2.54759e+02, atom= 339\n", + "Step= 570, Dmax= 1.5e-02 nm, Epot= -4.57050e+04 Fmax= 1.19686e+02, atom= 626\n", + "Step= 572, Dmax= 9.3e-03 nm, Epot= -4.57064e+04 Fmax= 8.76655e+01, atom= 626\n", + "Step= 573, Dmax= 1.1e-02 nm, Epot= -4.57068e+04 Fmax= 1.81661e+02, atom= 626\n", + "Step= 574, Dmax= 1.3e-02 nm, Epot= -4.57087e+04 Fmax= 1.36746e+02, atom= 626\n", + "Step= 576, Dmax= 8.0e-03 nm, Epot= -4.57106e+04 Fmax= 5.28007e+01, atom= 626\n", + "Step= 577, Dmax= 9.6e-03 nm, Epot= -4.57117e+04 Fmax= 1.71984e+02, atom= 626\n", + "Step= 578, Dmax= 1.2e-02 nm, Epot= -4.57137e+04 Fmax= 1.01928e+02, atom= 626\n", + "Step= 580, Dmax= 6.9e-03 nm, Epot= -4.57151e+04 Fmax= 5.67850e+01, atom= 626\n", + "Step= 581, Dmax= 8.3e-03 nm, Epot= -4.57161e+04 Fmax= 1.45923e+02, atom= 626\n", + "Step= 582, Dmax= 1.0e-02 nm, Epot= -4.57178e+04 Fmax= 9.20070e+01, atom= 626\n", + "Step= 583, Dmax= 1.2e-02 nm, Epot= -4.57179e+04 Fmax= 1.95271e+02, atom= 626\n", + "Step= 584, Dmax= 1.4e-02 nm, Epot= -4.57198e+04 Fmax= 1.49080e+02, atom= 626\n", + "Step= 586, Dmax= 8.6e-03 nm, Epot= -4.57218e+04 Fmax= 5.45235e+01, atom= 626\n", + "Step= 587, Dmax= 1.0e-02 nm, Epot= -4.57226e+04 Fmax= 1.90014e+02, atom= 626\n", + "Step= 588, Dmax= 1.2e-02 nm, Epot= -4.57249e+04 Fmax= 1.05233e+02, atom= 626\n", + "Step= 590, Dmax= 7.4e-03 nm, Epot= -4.57262e+04 Fmax= 6.50171e+01, atom= 626\n", + "Step= 591, Dmax= 8.9e-03 nm, Epot= -4.57269e+04 Fmax= 1.51520e+02, atom= 626\n", + "Step= 592, Dmax= 1.1e-02 nm, Epot= -4.57286e+04 Fmax= 1.04259e+02, atom= 626\n", + "Step= 594, Dmax= 6.4e-03 nm, Epot= -4.57300e+04 Fmax= 4.86618e+01, atom= 626\n", + "Step= 595, Dmax= 7.7e-03 nm, Epot= -4.57312e+04 Fmax= 1.31234e+02, atom= 626\n", + "Step= 596, Dmax= 9.3e-03 nm, Epot= -4.57327e+04 Fmax= 8.79141e+01, atom= 626\n", + "Step= 597, Dmax= 1.1e-02 nm, Epot= -4.57330e+04 Fmax= 1.77630e+02, atom= 626\n", + "Step= 598, Dmax= 1.3e-02 nm, Epot= -4.57346e+04 Fmax= 1.37288e+02, atom= 626\n", + "Step= 600, Dmax= 8.0e-03 nm, Epot= -4.57364e+04 Fmax= 4.65334e+01, atom= 626\n", + "Step= 601, Dmax= 9.6e-03 nm, Epot= -4.57367e+04 Fmax= 1.97158e+02, atom= 626\n", + "Step= 602, Dmax= 1.2e-02 nm, Epot= -4.57395e+04 Fmax= 8.53432e+01, atom= 626\n", + "Step= 604, Dmax= 6.9e-03 nm, Epot= -4.57406e+04 Fmax= 7.80857e+01, atom= 626\n", + "Step= 605, Dmax= 8.3e-03 nm, Epot= -4.57414e+04 Fmax= 1.17089e+02, atom= 626\n", + "Step= 606, Dmax= 1.0e-02 nm, Epot= -4.57425e+04 Fmax= 1.18012e+02, atom= 626\n", + "Step= 607, Dmax= 1.2e-02 nm, Epot= -4.57429e+04 Fmax= 1.66990e+02, atom= 626\n", + "Step= 608, Dmax= 1.4e-02 nm, Epot= -4.57438e+04 Fmax= 1.71056e+02, atom= 626\n", + "Step= 610, Dmax= 8.6e-03 nm, Epot= -4.57461e+04 Fmax= 3.25288e+01, atom= 111\n", + "Step= 611, Dmax= 1.0e-02 nm, Epot= -4.57468e+04 Fmax= 2.21624e+02, atom= 626\n", + "Step= 612, Dmax= 1.2e-02 nm, Epot= -4.57502e+04 Fmax= 9.43645e+01, atom= 626\n", + "Step= 614, Dmax= 7.4e-03 nm, Epot= -4.57512e+04 Fmax= 7.85514e+01, atom= 626\n", + "Step= 615, Dmax= 8.9e-03 nm, Epot= -4.57519e+04 Fmax= 1.32988e+02, atom= 626\n", + "Step= 616, Dmax= 1.1e-02 nm, Epot= -4.57530e+04 Fmax= 1.19382e+02, atom= 626\n", + "Step= 618, Dmax= 6.4e-03 nm, Epot= -4.57544e+04 Fmax= 2.94811e+01, atom= 626\n", + "Step= 619, Dmax= 7.7e-03 nm, Epot= -4.57556e+04 Fmax= 1.67790e+02, atom= 626\n", + "Step= 620, Dmax= 9.2e-03 nm, Epot= -4.57579e+04 Fmax= 5.88097e+01, atom= 626\n", + "Step= 622, Dmax= 5.5e-03 nm, Epot= -4.57589e+04 Fmax= 7.25233e+01, atom= 626\n", + "Step= 623, Dmax= 6.7e-03 nm, Epot= -4.57598e+04 Fmax= 8.45653e+01, atom= 626\n", + "Step= 624, Dmax= 8.0e-03 nm, Epot= -4.57606e+04 Fmax= 1.04557e+02, atom= 626\n", + "Step= 625, Dmax= 9.6e-03 nm, Epot= -4.57614e+04 Fmax= 1.23277e+02, atom= 626\n", + "Step= 626, Dmax= 1.2e-02 nm, Epot= -4.57620e+04 Fmax= 1.48313e+02, atom= 626\n", + "Step= 627, Dmax= 1.4e-02 nm, Epot= -4.57623e+04 Fmax= 1.83356e+02, atom= 626\n", + "Step= 628, Dmax= 1.7e-02 nm, Epot= -4.57627e+04 Fmax= 2.06961e+02, atom= 626\n", + "Step= 630, Dmax= 9.9e-03 nm, Epot= -4.57658e+04 Fmax= 3.36618e+01, atom= 111\n", + "Step= 631, Dmax= 1.2e-02 nm, Epot= -4.57661e+04 Fmax= 2.32675e+02, atom= 626\n", + "Step= 632, Dmax= 1.4e-02 nm, Epot= -4.57693e+04 Fmax= 1.43688e+02, atom= 626\n", + "Step= 634, Dmax= 8.6e-03 nm, Epot= -4.57709e+04 Fmax= 5.70110e+01, atom= 626\n", + "Step= 636, Dmax= 5.2e-03 nm, Epot= -4.57718e+04 Fmax= 6.27797e+01, atom= 626\n", + "Step= 637, Dmax= 6.2e-03 nm, Epot= -4.57727e+04 Fmax= 8.34530e+01, atom= 626\n", + "Step= 638, Dmax= 7.4e-03 nm, Epot= -4.57735e+04 Fmax= 9.19966e+01, atom= 626\n", + "Step= 639, Dmax= 8.9e-03 nm, Epot= -4.57742e+04 Fmax= 1.18256e+02, atom= 626\n", + "Step= 640, Dmax= 1.1e-02 nm, Epot= -4.57749e+04 Fmax= 1.36731e+02, atom= 626\n", + "Step= 641, Dmax= 1.3e-02 nm, Epot= -4.57753e+04 Fmax= 1.65361e+02, atom= 626\n", + "Step= 642, Dmax= 1.5e-02 nm, Epot= -4.57754e+04 Fmax= 2.05899e+02, atom= 626\n", + "Step= 643, Dmax= 1.8e-02 nm, Epot= -4.57756e+04 Fmax= 2.28102e+02, atom= 626\n", + "Step= 645, Dmax= 1.1e-02 nm, Epot= -4.57794e+04 Fmax= 4.02938e+01, atom= 111\n", + "Step= 647, Dmax= 6.6e-03 nm, Epot= -4.57805e+04 Fmax= 1.02959e+02, atom= 626\n", + "Step= 648, Dmax= 8.0e-03 nm, Epot= -4.57815e+04 Fmax= 9.19483e+01, atom= 626\n", + "Step= 649, Dmax= 9.6e-03 nm, Epot= -4.57820e+04 Fmax= 1.32794e+02, atom= 626\n", + "Step= 650, Dmax= 1.1e-02 nm, Epot= -4.57827e+04 Fmax= 1.41105e+02, atom= 626\n", + "Step= 651, Dmax= 1.4e-02 nm, Epot= -4.57829e+04 Fmax= 1.82665e+02, atom= 626\n", + "Step= 652, Dmax= 1.7e-02 nm, Epot= -4.57830e+04 Fmax= 2.16710e+02, atom= 626\n", + "Step= 654, Dmax= 9.9e-03 nm, Epot= -4.57864e+04 Fmax= 2.30861e+01, atom= 339\n", + "Step= 655, Dmax= 1.2e-02 nm, Epot= -4.57890e+04 Fmax= 2.47514e+02, atom= 339\n", + "Step= 656, Dmax= 1.4e-02 nm, Epot= -4.57916e+04 Fmax= 9.66893e+01, atom= 339\n", + "Step= 658, Dmax= 8.6e-03 nm, Epot= -4.57924e+04 Fmax= 1.12369e+02, atom= 339\n", + "Step= 659, Dmax= 1.0e-02 nm, Epot= -4.57930e+04 Fmax= 1.27581e+02, atom= 626\n", + "Step= 660, Dmax= 1.2e-02 nm, Epot= -4.57933e+04 Fmax= 1.70183e+02, atom= 339\n", + "Step= 661, Dmax= 1.5e-02 nm, Epot= -4.57939e+04 Fmax= 1.76601e+02, atom= 339\n", + "Step= 663, Dmax= 8.9e-03 nm, Epot= -4.57963e+04 Fmax= 3.23171e+01, atom= 111\n", + "Step= 665, Dmax= 5.3e-03 nm, Epot= -4.57974e+04 Fmax= 9.66383e+01, atom= 339\n", + "Step= 666, Dmax= 6.4e-03 nm, Epot= -4.57985e+04 Fmax= 5.82051e+01, atom= 626\n", + "Step= 667, Dmax= 7.7e-03 nm, Epot= -4.57991e+04 Fmax= 1.21677e+02, atom= 339\n", + "Step= 668, Dmax= 9.2e-03 nm, Epot= -4.58002e+04 Fmax= 9.81286e+01, atom= 339\n", + "Step= 669, Dmax= 1.1e-02 nm, Epot= -4.58003e+04 Fmax= 1.62097e+02, atom= 339\n", + "Step= 670, Dmax= 1.3e-02 nm, Epot= -4.58012e+04 Fmax= 1.57590e+02, atom= 339\n", + "Step= 672, Dmax= 8.0e-03 nm, Epot= -4.58033e+04 Fmax= 3.24485e+01, atom= 339\n", + "Step= 673, Dmax= 9.6e-03 nm, Epot= -4.58044e+04 Fmax= 1.91130e+02, atom= 339\n", + "Step= 674, Dmax= 1.1e-02 nm, Epot= -4.58066e+04 Fmax= 8.07609e+01, atom= 339\n", + "Step= 676, Dmax= 6.9e-03 nm, Epot= -4.58074e+04 Fmax= 7.90443e+01, atom= 339\n", + "Step= 677, Dmax= 8.3e-03 nm, Epot= -4.58080e+04 Fmax= 1.14352e+02, atom= 339\n", + "Step= 678, Dmax= 9.9e-03 nm, Epot= -4.58088e+04 Fmax= 1.21477e+02, atom= 339\n", + "Step= 679, Dmax= 1.2e-02 nm, Epot= -4.58091e+04 Fmax= 1.56905e+02, atom= 339\n", + "Step= 680, Dmax= 1.4e-02 nm, Epot= -4.58095e+04 Fmax= 1.86347e+02, atom= 339\n", + "Step= 681, Dmax= 1.7e-02 nm, Epot= -4.58096e+04 Fmax= 2.13906e+02, atom= 339\n", + "Step= 683, Dmax= 1.0e-02 nm, Epot= -4.58130e+04 Fmax= 3.28962e+01, atom= 111\n", + "Step= 685, Dmax= 6.2e-03 nm, Epot= -4.58142e+04 Fmax= 1.00185e+02, atom= 339\n", + "Step= 686, Dmax= 7.4e-03 nm, Epot= -4.58153e+04 Fmax= 8.16074e+01, atom= 339\n", + "Step= 687, Dmax= 8.9e-03 nm, Epot= -4.58158e+04 Fmax= 1.25340e+02, atom= 339\n", + "Step= 688, Dmax= 1.1e-02 nm, Epot= -4.58166e+04 Fmax= 1.28269e+02, atom= 339\n", + "Step= 689, Dmax= 1.3e-02 nm, Epot= -4.58168e+04 Fmax= 1.70713e+02, atom= 339\n", + "Step= 690, Dmax= 1.5e-02 nm, Epot= -4.58171e+04 Fmax= 1.98108e+02, atom= 339\n", + "Step= 692, Dmax= 9.2e-03 nm, Epot= -4.58200e+04 Fmax= 2.29123e+01, atom= 339\n", + "Step= 693, Dmax= 1.1e-02 nm, Epot= -4.58226e+04 Fmax= 2.23666e+02, atom= 339\n", + "Step= 694, Dmax= 1.3e-02 nm, Epot= -4.58249e+04 Fmax= 9.22479e+01, atom= 339\n", + "Step= 696, Dmax= 7.9e-03 nm, Epot= -4.58257e+04 Fmax= 9.87011e+01, atom= 339\n", + "Step= 697, Dmax= 9.5e-03 nm, Epot= -4.58264e+04 Fmax= 1.22014e+02, atom= 339\n", + "Step= 698, Dmax= 1.1e-02 nm, Epot= -4.58268e+04 Fmax= 1.51478e+02, atom= 339\n", + "Step= 699, Dmax= 1.4e-02 nm, Epot= -4.58274e+04 Fmax= 1.68389e+02, atom= 339\n", + "Step= 701, Dmax= 8.2e-03 nm, Epot= -4.58296e+04 Fmax= 2.49104e+01, atom= 111\n", + "Step= 702, Dmax= 9.9e-03 nm, Epot= -4.58302e+04 Fmax= 2.22306e+02, atom= 339\n", + "Step= 703, Dmax= 1.2e-02 nm, Epot= -4.58338e+04 Fmax= 8.38243e+01, atom= 339\n", + "Step= 705, Dmax= 7.1e-03 nm, Epot= -4.58347e+04 Fmax= 7.97399e+01, atom= 339\n", + "Step= 706, Dmax= 8.5e-03 nm, Epot= -4.58353e+04 Fmax= 1.22699e+02, atom= 339\n", + "Step= 707, Dmax= 1.0e-02 nm, Epot= -4.58362e+04 Fmax= 1.16140e+02, atom= 339\n", + "Step= 708, Dmax= 1.2e-02 nm, Epot= -4.58362e+04 Fmax= 1.77221e+02, atom= 339\n", + "Step= 709, Dmax= 1.5e-02 nm, Epot= -4.58372e+04 Fmax= 1.65875e+02, atom= 339\n", + "Step= 711, Dmax= 8.9e-03 nm, Epot= -4.58394e+04 Fmax= 3.68963e+01, atom= 339\n", + "Step= 713, Dmax= 5.3e-03 nm, Epot= -4.58404e+04 Fmax= 9.72060e+01, atom= 339\n", + "Step= 714, Dmax= 6.4e-03 nm, Epot= -4.58415e+04 Fmax= 5.42322e+01, atom= 339\n", + "Step= 715, Dmax= 7.7e-03 nm, Epot= -4.58422e+04 Fmax= 1.25504e+02, atom= 339\n", + "Step= 716, Dmax= 9.2e-03 nm, Epot= -4.58434e+04 Fmax= 9.14520e+01, atom= 339\n", + "Step= 717, Dmax= 1.1e-02 nm, Epot= -4.58435e+04 Fmax= 1.66624e+02, atom= 339\n", + "Step= 718, Dmax= 1.3e-02 nm, Epot= -4.58447e+04 Fmax= 1.48350e+02, atom= 339\n", + "Step= 720, Dmax= 7.9e-03 nm, Epot= -4.58466e+04 Fmax= 3.86064e+01, atom= 339\n", + "Step= 721, Dmax= 9.5e-03 nm, Epot= -4.58475e+04 Fmax= 1.82197e+02, atom= 339\n", + "Step= 722, Dmax= 1.1e-02 nm, Epot= -4.58495e+04 Fmax= 8.70904e+01, atom= 339\n", + "Step= 724, Dmax= 6.9e-03 nm, Epot= -4.58505e+04 Fmax= 7.01013e+01, atom= 339\n", + "Step= 725, Dmax= 8.2e-03 nm, Epot= -4.58512e+04 Fmax= 1.22960e+02, atom= 339\n", + "Step= 726, Dmax= 9.9e-03 nm, Epot= -4.58523e+04 Fmax= 1.09954e+02, atom= 339\n", + "Step= 727, Dmax= 1.2e-02 nm, Epot= -4.58525e+04 Fmax= 1.65851e+02, atom= 339\n", + "Step= 728, Dmax= 1.4e-02 nm, Epot= -4.58533e+04 Fmax= 1.72371e+02, atom= 339\n", + "Step= 730, Dmax= 8.5e-03 nm, Epot= -4.58557e+04 Fmax= 2.92063e+01, atom= 626\n", + "Step= 731, Dmax= 1.0e-02 nm, Epot= -4.58575e+04 Fmax= 2.06424e+02, atom= 339\n", + "Step= 732, Dmax= 1.2e-02 nm, Epot= -4.58599e+04 Fmax= 8.49054e+01, atom= 339\n", + "Step= 734, Dmax= 7.4e-03 nm, Epot= -4.58609e+04 Fmax= 8.57352e+01, atom= 339\n", + "Step= 735, Dmax= 8.8e-03 nm, Epot= -4.58617e+04 Fmax= 1.18904e+02, atom= 339\n", + "Step= 736, Dmax= 1.1e-02 nm, Epot= -4.58626e+04 Fmax= 1.30971e+02, atom= 339\n", + "Step= 737, Dmax= 1.3e-02 nm, Epot= -4.58631e+04 Fmax= 1.64207e+02, atom= 339\n", + "Step= 738, Dmax= 1.5e-02 nm, Epot= -4.58634e+04 Fmax= 1.99393e+02, atom= 339\n", + "Step= 739, Dmax= 1.8e-02 nm, Epot= -4.58637e+04 Fmax= 2.24656e+02, atom= 339\n", + "Step= 741, Dmax= 1.1e-02 nm, Epot= -4.58674e+04 Fmax= 3.67078e+01, atom= 373\n", + "Step= 743, Dmax= 6.6e-03 nm, Epot= -4.58688e+04 Fmax= 1.08037e+02, atom= 339\n", + "Step= 744, Dmax= 7.9e-03 nm, Epot= -4.58701e+04 Fmax= 8.31847e+01, atom= 339\n", + "Step= 745, Dmax= 9.5e-03 nm, Epot= -4.58708e+04 Fmax= 1.36275e+02, atom= 339\n", + "Step= 746, Dmax= 1.1e-02 nm, Epot= -4.58718e+04 Fmax= 1.31440e+02, atom= 339\n", + "Step= 747, Dmax= 1.4e-02 nm, Epot= -4.58720e+04 Fmax= 1.86017e+02, atom= 339\n", + "Step= 748, Dmax= 1.6e-02 nm, Epot= -4.58727e+04 Fmax= 2.04077e+02, atom= 339\n", + "Step= 750, Dmax= 9.9e-03 nm, Epot= -4.58758e+04 Fmax= 3.01696e+01, atom= 626\n", + "Step= 751, Dmax= 1.2e-02 nm, Epot= -4.58782e+04 Fmax= 2.29559e+02, atom= 626\n", + "Step= 752, Dmax= 1.4e-02 nm, Epot= -4.58808e+04 Fmax= 1.07844e+02, atom= 339\n", + "Step= 754, Dmax= 8.5e-03 nm, Epot= -4.58820e+04 Fmax= 8.79604e+01, atom= 339\n", + "Step= 755, Dmax= 1.0e-02 nm, Epot= -4.58826e+04 Fmax= 1.49108e+02, atom= 339\n", + "Step= 756, Dmax= 1.2e-02 nm, Epot= -4.58838e+04 Fmax= 1.38957e+02, atom= 339\n", + "Step= 757, Dmax= 1.5e-02 nm, Epot= -4.58838e+04 Fmax= 2.02099e+02, atom= 339\n", + "Step= 758, Dmax= 1.8e-02 nm, Epot= -4.58845e+04 Fmax= 2.17486e+02, atom= 339\n", + "Step= 760, Dmax= 1.1e-02 nm, Epot= -4.58880e+04 Fmax= 3.34163e+01, atom= 626\n", + "Step= 761, Dmax= 1.3e-02 nm, Epot= -4.58900e+04 Fmax= 2.47808e+02, atom= 626\n", + "Step= 762, Dmax= 1.5e-02 nm, Epot= -4.58930e+04 Fmax= 1.16214e+02, atom= 339\n", + "Step= 764, Dmax= 9.2e-03 nm, Epot= -4.58942e+04 Fmax= 9.36903e+01, atom= 339\n", + "Step= 765, Dmax= 1.1e-02 nm, Epot= -4.58947e+04 Fmax= 1.61052e+02, atom= 339\n", + "Step= 766, Dmax= 1.3e-02 nm, Epot= -4.58960e+04 Fmax= 1.47897e+02, atom= 339\n", + "Step= 768, Dmax= 7.9e-03 nm, Epot= -4.58980e+04 Fmax= 3.58704e+01, atom= 626\n", + "Step= 769, Dmax= 9.5e-03 nm, Epot= -4.58997e+04 Fmax= 1.83300e+02, atom= 339\n", + "Step= 770, Dmax= 1.1e-02 nm, Epot= -4.59019e+04 Fmax= 8.29662e+01, atom= 339\n", + "Step= 772, Dmax= 6.8e-03 nm, Epot= -4.59031e+04 Fmax= 7.23602e+01, atom= 339\n", + "Step= 773, Dmax= 8.2e-03 nm, Epot= -4.59041e+04 Fmax= 1.17845e+02, atom= 339\n", + "Step= 774, Dmax= 9.8e-03 nm, Epot= -4.59053e+04 Fmax= 1.11226e+02, atom= 339\n", + "Step= 775, Dmax= 1.2e-02 nm, Epot= -4.59059e+04 Fmax= 1.61287e+02, atom= 339\n", + "Step= 776, Dmax= 1.4e-02 nm, Epot= -4.59068e+04 Fmax= 1.70512e+02, atom= 339\n", + "Step= 777, Dmax= 1.7e-02 nm, Epot= -4.59069e+04 Fmax= 2.21020e+02, atom= 339\n", + "Step= 778, Dmax= 2.0e-02 nm, Epot= -4.59070e+04 Fmax= 2.63265e+02, atom= 339\n", + "Step= 780, Dmax= 1.2e-02 nm, Epot= -4.59118e+04 Fmax= 2.87628e+01, atom= 626\n", + "Step= 781, Dmax= 1.5e-02 nm, Epot= -4.59154e+04 Fmax= 2.75397e+02, atom= 626\n", + "Step= 782, Dmax= 1.8e-02 nm, Epot= -4.59182e+04 Fmax= 1.44366e+02, atom= 339\n", + "Step= 784, Dmax= 1.1e-02 nm, Epot= -4.59197e+04 Fmax= 1.03991e+02, atom= 339\n", + "Step= 785, Dmax= 1.3e-02 nm, Epot= -4.59198e+04 Fmax= 1.88353e+02, atom= 339\n", + "Step= 786, Dmax= 1.5e-02 nm, Epot= -4.59213e+04 Fmax= 1.68242e+02, atom= 339\n", + "Step= 788, Dmax= 9.1e-03 nm, Epot= -4.59236e+04 Fmax= 4.25005e+01, atom= 626\n", + "Step= 789, Dmax= 1.1e-02 nm, Epot= -4.59247e+04 Fmax= 2.08891e+02, atom= 339\n", + "Step= 790, Dmax= 1.3e-02 nm, Epot= -4.59273e+04 Fmax= 9.82721e+01, atom= 339\n", + "Step= 792, Dmax= 7.9e-03 nm, Epot= -4.59285e+04 Fmax= 7.88287e+01, atom= 339\n", + "Step= 793, Dmax= 9.5e-03 nm, Epot= -4.59292e+04 Fmax= 1.40228e+02, atom= 339\n", + "Step= 794, Dmax= 1.1e-02 nm, Epot= -4.59305e+04 Fmax= 1.23526e+02, atom= 339\n", + "Step= 795, Dmax= 1.4e-02 nm, Epot= -4.59306e+04 Fmax= 1.90196e+02, atom= 339\n", + "Step= 796, Dmax= 1.6e-02 nm, Epot= -4.59316e+04 Fmax= 1.92276e+02, atom= 339\n", + "Step= 798, Dmax= 9.8e-03 nm, Epot= -4.59345e+04 Fmax= 3.59415e+01, atom= 626\n", + "Step= 799, Dmax= 1.2e-02 nm, Epot= -4.59361e+04 Fmax= 2.22986e+02, atom= 626\n", + "Step= 800, Dmax= 1.4e-02 nm, Epot= -4.59388e+04 Fmax= 1.08835e+02, atom= 339\n", + "Step= 802, Dmax= 8.5e-03 nm, Epot= -4.59400e+04 Fmax= 8.22214e+01, atom= 339\n", + "Step= 803, Dmax= 1.0e-02 nm, Epot= -4.59405e+04 Fmax= 1.52607e+02, atom= 339\n", + "Step= 804, Dmax= 1.2e-02 nm, Epot= -4.59419e+04 Fmax= 1.30530e+02, atom= 339\n", + "Step= 806, Dmax= 7.3e-03 nm, Epot= -4.59436e+04 Fmax= 3.69766e+01, atom= 339\n", + "Step= 807, Dmax= 8.8e-03 nm, Epot= -4.59450e+04 Fmax= 1.64574e+02, atom= 339\n", + "Step= 808, Dmax= 1.1e-02 nm, Epot= -4.59470e+04 Fmax= 7.84499e+01, atom= 339\n", + "Step= 810, Dmax= 6.3e-03 nm, Epot= -4.59481e+04 Fmax= 6.38636e+01, atom= 339\n", + "Step= 811, Dmax= 7.6e-03 nm, Epot= -4.59490e+04 Fmax= 1.10600e+02, atom= 339\n", + "Step= 812, Dmax= 9.1e-03 nm, Epot= -4.59502e+04 Fmax= 9.94042e+01, atom= 339\n", + "Step= 813, Dmax= 1.1e-02 nm, Epot= -4.59508e+04 Fmax= 1.50806e+02, atom= 339\n", + "Step= 814, Dmax= 1.3e-02 nm, Epot= -4.59518e+04 Fmax= 1.53324e+02, atom= 339\n", + "Step= 815, Dmax= 1.6e-02 nm, Epot= -4.59519e+04 Fmax= 2.06270e+02, atom= 339\n", + "Step= 816, Dmax= 1.9e-02 nm, Epot= -4.59522e+04 Fmax= 2.35618e+02, atom= 339\n", + "Step= 818, Dmax= 1.1e-02 nm, Epot= -4.59562e+04 Fmax= 3.07404e+01, atom= 626\n", + "Step= 819, Dmax= 1.4e-02 nm, Epot= -4.59589e+04 Fmax= 2.49983e+02, atom= 626\n", + "Step= 820, Dmax= 1.6e-02 nm, Epot= -4.59615e+04 Fmax= 1.31232e+02, atom= 339\n", + "Step= 822, Dmax= 9.8e-03 nm, Epot= -4.59629e+04 Fmax= 9.17377e+01, atom= 339\n", + "Step= 823, Dmax= 1.2e-02 nm, Epot= -4.59630e+04 Fmax= 1.78002e+02, atom= 339\n", + "Step= 824, Dmax= 1.4e-02 nm, Epot= -4.59645e+04 Fmax= 1.47893e+02, atom= 339\n", + "Step= 826, Dmax= 8.5e-03 nm, Epot= -4.59665e+04 Fmax= 4.37481e+01, atom= 626\n", + "Step= 827, Dmax= 1.0e-02 nm, Epot= -4.59674e+04 Fmax= 1.88920e+02, atom= 339\n", + "Step= 828, Dmax= 1.2e-02 nm, Epot= -4.59697e+04 Fmax= 9.13859e+01, atom= 339\n", + "Step= 830, Dmax= 7.3e-03 nm, Epot= -4.59708e+04 Fmax= 7.08268e+01, atom= 339\n", + "Step= 831, Dmax= 8.8e-03 nm, Epot= -4.59716e+04 Fmax= 1.30459e+02, atom= 339\n", + "Step= 832, Dmax= 1.1e-02 nm, Epot= -4.59729e+04 Fmax= 1.10408e+02, atom= 339\n", + "Step= 833, Dmax= 1.3e-02 nm, Epot= -4.59731e+04 Fmax= 1.76787e+02, atom= 339\n", + "Step= 834, Dmax= 1.5e-02 nm, Epot= -4.59743e+04 Fmax= 1.72232e+02, atom= 339\n", + "Step= 836, Dmax= 9.1e-03 nm, Epot= -4.59767e+04 Fmax= 3.56087e+01, atom= 626\n", + "Step= 837, Dmax= 1.1e-02 nm, Epot= -4.59783e+04 Fmax= 2.02562e+02, atom= 339\n", + "Step= 838, Dmax= 1.3e-02 nm, Epot= -4.59807e+04 Fmax= 1.00461e+02, atom= 339\n", + "Step= 840, Dmax= 7.9e-03 nm, Epot= -4.59820e+04 Fmax= 7.41119e+01, atom= 339\n", + "Step= 841, Dmax= 9.4e-03 nm, Epot= -4.59826e+04 Fmax= 1.40962e+02, atom= 339\n", + "Step= 842, Dmax= 1.1e-02 nm, Epot= -4.59840e+04 Fmax= 1.17473e+02, atom= 339\n", + "Step= 843, Dmax= 1.4e-02 nm, Epot= -4.59841e+04 Fmax= 1.90774e+02, atom= 339\n", + "Step= 844, Dmax= 1.6e-02 nm, Epot= -4.59852e+04 Fmax= 1.83520e+02, atom= 339\n", + "Step= 846, Dmax= 9.8e-03 nm, Epot= -4.59879e+04 Fmax= 3.89524e+01, atom= 626\n", + "Step= 847, Dmax= 1.2e-02 nm, Epot= -4.59892e+04 Fmax= 2.14554e+02, atom= 626\n", + "Step= 848, Dmax= 1.4e-02 nm, Epot= -4.59918e+04 Fmax= 1.09660e+02, atom= 339\n", + "Step= 850, Dmax= 8.5e-03 nm, Epot= -4.59931e+04 Fmax= 7.67259e+01, atom= 339\n", + "Step= 851, Dmax= 1.0e-02 nm, Epot= -4.59936e+04 Fmax= 1.54610e+02, atom= 339\n", + "Step= 852, Dmax= 1.2e-02 nm, Epot= -4.59951e+04 Fmax= 1.22581e+02, atom= 339\n", + "Step= 854, Dmax= 7.3e-03 nm, Epot= -4.59967e+04 Fmax= 4.02329e+01, atom= 339\n", + "Step= 855, Dmax= 8.8e-03 nm, Epot= -4.59980e+04 Fmax= 1.57835e+02, atom= 339\n", + "Step= 856, Dmax= 1.1e-02 nm, Epot= -4.59999e+04 Fmax= 7.94969e+01, atom= 339\n", + "Step= 858, Dmax= 6.3e-03 nm, Epot= -4.60010e+04 Fmax= 5.93191e+01, atom= 339\n", + "Step= 859, Dmax= 7.6e-03 nm, Epot= -4.60020e+04 Fmax= 1.12260e+02, atom= 339\n", + "Step= 860, Dmax= 9.1e-03 nm, Epot= -4.60032e+04 Fmax= 9.29688e+01, atom= 339\n", + "Step= 861, Dmax= 1.1e-02 nm, Epot= -4.60037e+04 Fmax= 1.52243e+02, atom= 339\n", + "Step= 862, Dmax= 1.3e-02 nm, Epot= -4.60049e+04 Fmax= 1.44542e+02, atom= 339\n", + "Step= 864, Dmax= 7.9e-03 nm, Epot= -4.60067e+04 Fmax= 3.12378e+01, atom= 626\n", + "Step= 865, Dmax= 9.4e-03 nm, Epot= -4.60086e+04 Fmax= 1.74690e+02, atom= 339\n", + "Step= 866, Dmax= 1.1e-02 nm, Epot= -4.60107e+04 Fmax= 8.15345e+01, atom= 339\n", + "Step= 868, Dmax= 6.8e-03 nm, Epot= -4.60118e+04 Fmax= 6.76013e+01, atom= 339\n", + "Step= 869, Dmax= 8.1e-03 nm, Epot= -4.60127e+04 Fmax= 1.15008e+02, atom= 339\n", + "Step= 870, Dmax= 9.8e-03 nm, Epot= -4.60138e+04 Fmax= 1.04545e+02, atom= 339\n", + "Step= 871, Dmax= 1.2e-02 nm, Epot= -4.60143e+04 Fmax= 1.57190e+02, atom= 339\n", + "Step= 872, Dmax= 1.4e-02 nm, Epot= -4.60153e+04 Fmax= 1.59444e+02, atom= 339\n", + "Step= 874, Dmax= 8.4e-03 nm, Epot= -4.60175e+04 Fmax= 2.95869e+01, atom= 626\n", + "Step= 875, Dmax= 1.0e-02 nm, Epot= -4.60195e+04 Fmax= 1.82758e+02, atom= 626\n", + "Step= 876, Dmax= 1.2e-02 nm, Epot= -4.60217e+04 Fmax= 9.26096e+01, atom= 339\n", + "Step= 878, Dmax= 7.3e-03 nm, Epot= -4.60228e+04 Fmax= 6.74876e+01, atom= 339\n", + "Step= 879, Dmax= 8.8e-03 nm, Epot= -4.60236e+04 Fmax= 1.28510e+02, atom= 339\n", + "Step= 880, Dmax= 1.1e-02 nm, Epot= -4.60248e+04 Fmax= 1.06742e+02, atom= 339\n", + "Step= 881, Dmax= 1.3e-02 nm, Epot= -4.60250e+04 Fmax= 1.73983e+02, atom= 339\n", + "Step= 882, Dmax= 1.5e-02 nm, Epot= -4.60261e+04 Fmax= 1.64498e+02, atom= 339\n", + "Step= 884, Dmax= 9.1e-03 nm, Epot= -4.60284e+04 Fmax= 3.65172e+01, atom= 626\n", + "Step= 885, Dmax= 1.1e-02 nm, Epot= -4.60296e+04 Fmax= 1.93786e+02, atom= 626\n", + "Step= 886, Dmax= 1.3e-02 nm, Epot= -4.60320e+04 Fmax= 1.00589e+02, atom= 339\n", + "Step= 888, Dmax= 7.8e-03 nm, Epot= -4.60332e+04 Fmax= 6.96189e+01, atom= 339\n", + "Step= 889, Dmax= 9.4e-03 nm, Epot= -4.60338e+04 Fmax= 1.40895e+02, atom= 339\n", + "Step= 890, Dmax= 1.1e-02 nm, Epot= -4.60351e+04 Fmax= 1.09929e+02, atom= 339\n", + "Step= 892, Dmax= 6.8e-03 nm, Epot= -4.60365e+04 Fmax= 3.78470e+01, atom= 339\n", + "Step= 893, Dmax= 8.1e-03 nm, Epot= -4.60377e+04 Fmax= 1.40660e+02, atom= 339\n", + "Step= 894, Dmax= 9.8e-03 nm, Epot= -4.60393e+04 Fmax= 7.44084e+01, atom= 339\n", + "Step= 896, Dmax= 5.9e-03 nm, Epot= -4.60404e+04 Fmax= 5.29986e+01, atom= 339\n", + "Step= 897, Dmax= 7.0e-03 nm, Epot= -4.60413e+04 Fmax= 1.03341e+02, atom= 339\n", + "Step= 898, Dmax= 8.4e-03 nm, Epot= -4.60424e+04 Fmax= 8.34452e+01, atom= 339\n", + "Step= 899, Dmax= 1.0e-02 nm, Epot= -4.60430e+04 Fmax= 1.40299e+02, atom= 339\n", + "Step= 900, Dmax= 1.2e-02 nm, Epot= -4.60441e+04 Fmax= 1.27627e+02, atom= 339\n", + "Step= 902, Dmax= 7.3e-03 nm, Epot= -4.60457e+04 Fmax= 3.10242e+01, atom= 626\n", + "Step= 903, Dmax= 8.7e-03 nm, Epot= -4.60472e+04 Fmax= 1.59598e+02, atom= 339\n", + "Step= 904, Dmax= 1.0e-02 nm, Epot= -4.60491e+04 Fmax= 7.32902e+01, atom= 339\n", + "Step= 906, Dmax= 6.3e-03 nm, Epot= -4.60501e+04 Fmax= 6.22260e+01, atom= 339\n", + "Step= 907, Dmax= 7.6e-03 nm, Epot= -4.60509e+04 Fmax= 1.04430e+02, atom= 339\n", + "Step= 908, Dmax= 9.1e-03 nm, Epot= -4.60519e+04 Fmax= 9.36935e+01, atom= 339\n", + "Step= 909, Dmax= 1.1e-02 nm, Epot= -4.60524e+04 Fmax= 1.45083e+02, atom= 339\n", + "Step= 910, Dmax= 1.3e-02 nm, Epot= -4.60533e+04 Fmax= 1.42734e+02, atom= 339\n", + "Step= 912, Dmax= 7.8e-03 nm, Epot= -4.60551e+04 Fmax= 2.79819e+01, atom= 626\n", + "Step= 913, Dmax= 9.4e-03 nm, Epot= -4.60567e+04 Fmax= 1.69572e+02, atom= 339\n", + "Step= 914, Dmax= 1.1e-02 nm, Epot= -4.60587e+04 Fmax= 8.09347e+01, atom= 339\n", + "Step= 916, Dmax= 6.8e-03 nm, Epot= -4.60596e+04 Fmax= 6.40327e+01, atom= 339\n", + "Step= 917, Dmax= 8.1e-03 nm, Epot= -4.60603e+04 Fmax= 1.14264e+02, atom= 339\n", + "Step= 918, Dmax= 9.7e-03 nm, Epot= -4.60613e+04 Fmax= 9.81419e+01, atom= 339\n", + "Step= 919, Dmax= 1.2e-02 nm, Epot= -4.60614e+04 Fmax= 1.57401e+02, atom= 339\n", + "Step= 920, Dmax= 1.4e-02 nm, Epot= -4.60623e+04 Fmax= 1.50803e+02, atom= 339\n", + "Step= 922, Dmax= 8.4e-03 nm, Epot= -4.60642e+04 Fmax= 3.15662e+01, atom= 626\n", + "Step= 923, Dmax= 1.0e-02 nm, Epot= -4.60652e+04 Fmax= 1.80039e+02, atom= 339\n", + "Step= 924, Dmax= 1.2e-02 nm, Epot= -4.60673e+04 Fmax= 8.82780e+01, atom= 339\n", + "Step= 926, Dmax= 7.3e-03 nm, Epot= -4.60682e+04 Fmax= 6.53041e+01, atom= 339\n", + "Step= 927, Dmax= 8.7e-03 nm, Epot= -4.60686e+04 Fmax= 1.26425e+02, atom= 339\n", + "Step= 928, Dmax= 1.0e-02 nm, Epot= -4.60697e+04 Fmax= 1.01643e+02, atom= 339\n", + "Step= 930, Dmax= 6.3e-03 nm, Epot= -4.60708e+04 Fmax= 3.34565e+01, atom= 339\n", + "Step= 931, Dmax= 7.5e-03 nm, Epot= -4.60716e+04 Fmax= 1.28651e+02, atom= 339\n", + "Step= 932, Dmax= 9.1e-03 nm, Epot= -4.60731e+04 Fmax= 6.67952e+01, atom= 339\n", + "Step= 934, Dmax= 5.4e-03 nm, Epot= -4.60739e+04 Fmax= 4.89232e+01, atom= 339\n", + "Step= 935, Dmax= 6.5e-03 nm, Epot= -4.60745e+04 Fmax= 9.32006e+01, atom= 339\n", + "Step= 936, Dmax= 7.8e-03 nm, Epot= -4.60754e+04 Fmax= 7.53156e+01, atom= 339\n", + "Step= 937, Dmax= 9.4e-03 nm, Epot= -4.60754e+04 Fmax= 1.28261e+02, atom= 339\n", + "Step= 938, Dmax= 1.1e-02 nm, Epot= -4.60762e+04 Fmax= 1.16226e+02, atom= 339\n", + "Step= 940, Dmax= 6.8e-03 nm, Epot= -4.60780e+04 Fmax= 2.95041e+01, atom= 1368\n", + "Step= 942, Dmax= 4.1e-03 nm, Epot= -4.60788e+04 Fmax= 6.31746e+01, atom= 1368\n", + "Step= 943, Dmax= 4.9e-03 nm, Epot= -4.60796e+04 Fmax= 4.76729e+01, atom= 1368\n", + "Step= 944, Dmax= 5.8e-03 nm, Epot= -4.60802e+04 Fmax= 8.41276e+01, atom= 1368\n", + "Step= 945, Dmax= 7.0e-03 nm, Epot= -4.60810e+04 Fmax= 7.53131e+01, atom= 1368\n", + "Step= 946, Dmax= 8.4e-03 nm, Epot= -4.60814e+04 Fmax= 1.14408e+02, atom= 1368\n", + "Step= 947, Dmax= 1.0e-02 nm, Epot= -4.60821e+04 Fmax= 1.15662e+02, atom= 1368\n", + "Step= 948, Dmax= 1.2e-02 nm, Epot= -4.60822e+04 Fmax= 1.57248e+02, atom= 1368\n", + "Step= 949, Dmax= 1.5e-02 nm, Epot= -4.60828e+04 Fmax= 1.74987e+02, atom= 1368\n", + "Step= 951, Dmax= 8.7e-03 nm, Epot= -4.60848e+04 Fmax= 3.01782e+01, atom= 1345\n", + "Step= 952, Dmax= 1.0e-02 nm, Epot= -4.60855e+04 Fmax= 2.14247e+02, atom= 1368\n", + "Step= 953, Dmax= 1.3e-02 nm, Epot= -4.60876e+04 Fmax= 8.94970e+01, atom= 1368\n", + "Step= 955, Dmax= 7.5e-03 nm, Epot= -4.60883e+04 Fmax= 7.76314e+01, atom= 1368\n", + "Step= 956, Dmax= 9.0e-03 nm, Epot= -4.60887e+04 Fmax= 1.25467e+02, atom= 1368\n", + "Step= 957, Dmax= 1.1e-02 nm, Epot= -4.60894e+04 Fmax= 1.19966e+02, atom= 1368\n", + "Step= 959, Dmax= 6.5e-03 nm, Epot= -4.60905e+04 Fmax= 2.95166e+01, atom= 1368\n", + "Step= 960, Dmax= 7.8e-03 nm, Epot= -4.60914e+04 Fmax= 1.54612e+02, atom= 1368\n", + "Step= 961, Dmax= 9.4e-03 nm, Epot= -4.60927e+04 Fmax= 6.45018e+01, atom= 1368\n", + "Step= 963, Dmax= 5.6e-03 nm, Epot= -4.60933e+04 Fmax= 6.11630e+01, atom= 1368\n", + "Step= 964, Dmax= 6.7e-03 nm, Epot= -4.60939e+04 Fmax= 9.07986e+01, atom= 1368\n", + "Step= 965, Dmax= 8.1e-03 nm, Epot= -4.60945e+04 Fmax= 9.25017e+01, atom= 1368\n", + "Step= 966, Dmax= 9.7e-03 nm, Epot= -4.60949e+04 Fmax= 1.26024e+02, atom= 1368\n", + "Step= 967, Dmax= 1.2e-02 nm, Epot= -4.60954e+04 Fmax= 1.38783e+02, atom= 1368\n", + "Step= 968, Dmax= 1.4e-02 nm, Epot= -4.60955e+04 Fmax= 1.75522e+02, atom= 1368\n", + "Step= 969, Dmax= 1.7e-02 nm, Epot= -4.60957e+04 Fmax= 2.07413e+02, atom= 1368\n", + "Step= 971, Dmax= 1.0e-02 nm, Epot= -4.60980e+04 Fmax= 3.19811e+01, atom= 1345\n", + "Step= 972, Dmax= 1.2e-02 nm, Epot= -4.60984e+04 Fmax= 2.31645e+02, atom= 1368\n", + "Step= 973, Dmax= 1.5e-02 nm, Epot= -4.61004e+04 Fmax= 1.20309e+02, atom= 1368\n", + "Step= 975, Dmax= 8.7e-03 nm, Epot= -4.61013e+04 Fmax= 7.04173e+01, atom= 1368\n", + "Step= 977, Dmax= 5.2e-03 nm, Epot= -4.61019e+04 Fmax= 4.83563e+01, atom= 1368\n", + "Step= 978, Dmax= 6.3e-03 nm, Epot= -4.61025e+04 Fmax= 9.28116e+01, atom= 1368\n", + "Step= 979, Dmax= 7.5e-03 nm, Epot= -4.61032e+04 Fmax= 7.70792e+01, atom= 1368\n", + "Step= 980, Dmax= 9.0e-03 nm, Epot= -4.61035e+04 Fmax= 1.28397e+02, atom= 1368\n", + "Step= 981, Dmax= 1.1e-02 nm, Epot= -4.61042e+04 Fmax= 1.15731e+02, atom= 1368\n", + "Step= 983, Dmax= 6.5e-03 nm, Epot= -4.61052e+04 Fmax= 2.69529e+01, atom= 1368\n", + "Step= 984, Dmax= 7.8e-03 nm, Epot= -4.61059e+04 Fmax= 1.55765e+02, atom= 1368\n", + "Step= 985, Dmax= 9.4e-03 nm, Epot= -4.61074e+04 Fmax= 5.79249e+01, atom= 1368\n", + "Step= 987, Dmax= 5.6e-03 nm, Epot= -4.61079e+04 Fmax= 6.65819e+01, atom= 1368\n", + "Step= 988, Dmax= 6.7e-03 nm, Epot= -4.61084e+04 Fmax= 8.52191e+01, atom= 1368\n", + "Step= 989, Dmax= 8.1e-03 nm, Epot= -4.61090e+04 Fmax= 9.58728e+01, atom= 1368\n", + "Step= 990, Dmax= 9.7e-03 nm, Epot= -4.61093e+04 Fmax= 1.23232e+02, atom= 1368\n", + "Step= 991, Dmax= 1.2e-02 nm, Epot= -4.61097e+04 Fmax= 1.37459e+02, atom= 1368\n", + "Step= 992, Dmax= 1.4e-02 nm, Epot= -4.61098e+04 Fmax= 1.79358e+02, atom= 1368\n", + "Step= 993, Dmax= 1.7e-02 nm, Epot= -4.61099e+04 Fmax= 1.95544e+02, atom= 1368\n", + "Step= 995, Dmax= 1.0e-02 nm, Epot= -4.61122e+04 Fmax= 2.91625e+01, atom= 1076\n", + "Step= 996, Dmax= 1.2e-02 nm, Epot= -4.61123e+04 Fmax= 2.26608e+02, atom= 1368\n", + "Step= 997, Dmax= 1.4e-02 nm, Epot= -4.61145e+04 Fmax= 1.22948e+02, atom= 1368\n", + "Step= 999, Dmax= 8.7e-03 nm, Epot= -4.61154e+04 Fmax= 6.60313e+01, atom= 1368\n", + "Step= 1000, Dmax= 1.0e-02 nm, Epot= -4.61151e+04 Fmax= 1.79608e+02, atom= 1368\n", "Energy minimization reached the maximum number of steps before the forces\n", "reached the requested precision Fmax < 10.\n", "\n", "writing lowest energy coordinates.\n", "\n", + "Back Off! I just backed up em.pdb to ./#em.pdb.1#\n", + "\n", "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", - "Potential Energy = -4.6114367e+04\n", - "Maximum force = 6.1517822e+01 on atom 1026\n", - "Norm of force = 3.0288026e+00\n", + "Potential Energy = -4.6115398e+04\n", + "Maximum force = 6.6031342e+01 on atom 1368\n", + "Norm of force = 3.1664403e+00\n", "\n", - "GROMACS reminds you: \"In the End Science Comes Down to Praying\" (P. v.d. Berg)\n", + "GROMACS reminds you: \"Everything's formed from particles\" (Van der Graaf Generator)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -1520,9 +1513,13 @@ "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top\n", "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n", "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", - "GROMACS reminds you: \"In the End Science Comes Down to Praying\" (P. v.d. Berg)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Naive you are if you believe life favours those who aren't naive.\" (Piet Hein)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1538,7 +1535,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -2343429\n", + "Setting the LD random seed to -1087517089\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -1570,7 +1567,7 @@ " '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top']}" ] }, - "execution_count": 5, + "execution_count": 38, "metadata": {}, "output_type": "execute_result" } @@ -1595,9 +1592,16 @@ "sim.MD_relaxed(runtime=1e3, dt=0.01)" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can execute `mdrun` using `GromacsWrapper`:" + ] + }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 39, "metadata": {}, "outputs": [ { @@ -1614,7 +1618,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 10 to 50, rlist from 1.108 to 1.274\n", + "Changing nstlist from 10 to 50, rlist from 1.107 to 1.268\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -1625,22 +1629,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "100000 steps, 1000.0 ps.\n", - "\n", - "Step 0 Warning: pressure scaling more than 1%, mu: 0.98589 0.98589 0.98589\n", - "step 0\n", - "Step 50 Warning: pressure scaling more than 1%, mu: 1.02318 1.02318 1.02318\n", - "step 100, remaining wall clock time: 39 s \n", - "Step 150 Warning: pressure scaling more than 1%, mu: 1.0125 1.0125 1.0125\n", - "step 99900, remaining wall clock time: 0 s 700, remaining wall clock time: 38 s \n", + "100000 steps, 1000.0 ps (continuing from step 100000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 100000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 127.012 31.753 400.0\n", + " Time: 0.028 0.007 394.3\n", " (ns/day) (hour/ns)\n", - "Performance: 2721.028 0.009\n", + "Performance: 120.539 0.199\n", "\n", - "GROMACS reminds you: \"The Path Of the Righteous Man is Beset On All Sides With the Iniquities Of the Selfish and the Tyranny Of Evil Men.\" (Pulp Fiction)\n", + "GROMACS reminds you: \"I have noticed a large, negative correlation between having a well-defined mission workload and concern for the Top500. It's almost like LINPACK is what you focus on when you don't know what to focus on.\" (Jeff Hammond)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -1651,14 +1651,12 @@ "0" ] }, - "execution_count": 6, + "execution_count": 39, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "import gromacs\n", - "\n", "r = gromacs.run.MDrunner(\n", " dirname=sim.dirs[\"MD_relaxed\"],\n", " deffnm=\"md\",\n", @@ -1669,9 +1667,16 @@ "r.run() # runs mdrun in the python shell" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we do the same thing for a longer NPT run, with a longer timestep." + ] + }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 40, "metadata": {}, "outputs": [ { @@ -1681,7 +1686,6 @@ "mdpow.equil : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.gro').\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_NPT' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 't', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 't']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -1697,10 +1701,14 @@ "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/solvation/main.ndx -o md.tpr -pp processed.top -t /home/awsm/MDPOW/doc/examples/martini/Equilibrium/water/MD_relaxed/md.cpt\n", "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n", "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "Last frame -1 time 1000.000 \n", "\n", - "GROMACS reminds you: \"The Path Of the Righteous Man is Beset On All Sides With the Iniquities Of the Selfish and the Tyranny Of Evil Men.\" (Pulp Fiction)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"This really is a pretty scene, could you ask your kid to smile please?\" (Joe Jackson)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1725,7 +1733,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -100958209\n", + "Setting the LD random seed to -1880144435\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -1768,16 +1776,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "500000 steps, 10000.0 ps.\n", - "step 499900, remaining wall clock time: 0 s 443700, remaining wall clock time: 26 s 493000, remaining wall clock time: 3 s \n", + "500000 steps, 10000.0 ps (continuing from step 500000, 10000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 500000, remaining wall clock time: 0 s \n", + "NOTE: 19 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 942.251 235.563 400.0\n", + " Time: 0.053 0.013 397.2\n", " (ns/day) (hour/ns)\n", - "Performance: 3667.817 0.007\n", + "Performance: 129.150 0.186\n", "\n", - "GROMACS reminds you: \"Inventions have long since reached their limit, and I see no hope for further development.\" (Julius Sextus Frontinus, 1st century A.D.)\n", + "GROMACS reminds you: \"This really is a pretty scene, could you ask your kid to smile please?\" (Joe Jackson)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -1788,7 +1801,7 @@ "0" ] }, - "execution_count": 7, + "execution_count": 40, "metadata": {}, "output_type": "execute_result" } @@ -1804,9 +1817,16 @@ "r.run() # runs mdrun in the python shell" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally, we can set up the thermodynamic integration files. The following will create several directories, one for each $\\lambda$ value:" + ] + }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 41, "metadata": {}, "outputs": [ { @@ -1861,13 +1881,17 @@ " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n", "Number of degrees of freedom in T-Coupling group System is 4902.00\n", "\n", "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"What If None Of Your Dreams Come True ?\" (E. Costello)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"It's Bicycle Repair Man !\" (Monty Python)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1881,7 +1905,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -1917,14 +1940,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1276686385\n", + "Setting the LD random seed to -176167043\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -1957,7 +1982,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Not to get technical... but according to chemistry, alcohol is a solution.\" (Anonymous)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"And It Goes a Little Something Like This\" (Tag Team)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -1971,7 +1998,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2007,14 +2033,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -313278573\n", + "Setting the LD random seed to 1878752383\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2047,7 +2075,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Not to get technical... but according to chemistry, alcohol is a solution.\" (Anonymous)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"And It Goes a Little Something Like This\" (Tag Team)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2061,7 +2091,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2097,14 +2126,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -18777225\n", + "Setting the LD random seed to -279132165\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2137,7 +2168,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"In science, truth always wins.\" (Max Perutz)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"The easiest way to scale well is to have bad single-core performance\" (Blind Freddie)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2151,7 +2184,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2187,14 +2219,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1187233801\n", + "Setting the LD random seed to 970913279\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2227,7 +2261,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Your Bones Got a Little Machine\" (Pixies)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"The easiest way to scale well is to have bad single-core performance\" (Blind Freddie)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2243,7 +2279,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2279,14 +2314,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 2062417135\n", + "Setting the LD random seed to -277102597\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -2319,7 +2356,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Your Bones Got a Little Machine\" (Pixies)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Raw data is like raw sewage, it requires some processing before it can be spread around. The opposite is true of theories.\" (Jim Carr)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2333,7 +2372,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2369,14 +2407,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1225019537\n", + "Setting the LD random seed to -1125393\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2409,7 +2449,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Naive you are if you believe life favours those who aren't naive.\" (Piet Hein)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Millions saw the apple fall, Newton was the only one who asked why?\" (Bernard Baruch)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2423,7 +2465,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2459,14 +2500,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1203762038\n", + "Setting the LD random seed to -283645253\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2499,7 +2542,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Naive you are if you believe life favours those who aren't naive.\" (Piet Hein)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Millions saw the apple fall, Newton was the only one who asked why?\" (Bernard Baruch)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2513,7 +2558,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2549,14 +2593,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -369033\n", + "Setting the LD random seed to -33628482\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2589,7 +2635,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Shake Yourself\" (YES)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I never thought about breaking barriers, I was just interested in what I was doing and kept going.\" (Barbara Liskov)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2603,7 +2651,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2639,14 +2686,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1973943263\n", + "Setting the LD random seed to 2130180031\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2679,7 +2728,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Shake Yourself\" (YES)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Jesus Not Only Saves, He Also Frequently Makes Backups.\" (Myron Bradshaw)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2693,7 +2744,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2729,14 +2779,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -118815233\n", + "Setting the LD random seed to 2128084273\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2769,7 +2821,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Science, my lad, is made up of mistakes, but they are mistakes which it is useful to make, because they lead little by little to the truth.\" (Jules Verne)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Jesus Not Only Saves, He Also Frequently Makes Backups.\" (Myron Bradshaw)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2783,7 +2837,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2819,14 +2872,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1100921521\n", + "Setting the LD random seed to -1133076737\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2859,7 +2914,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"You Can Always Go On Ricky Lake\" (Offspring)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Numbers have life; they’re not just symbols on paper.\" (Shakuntala Devi)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2873,7 +2930,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2909,14 +2965,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1431325972\n", + "Setting the LD random seed to 1543503550\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -2949,7 +3007,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"You Can Always Go On Ricky Lake\" (Offspring)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Numbers have life; they’re not just symbols on paper.\" (Shakuntala Devi)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -2963,7 +3023,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -2999,14 +3058,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 522582511\n", + "Setting the LD random seed to -1283854372\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3039,7 +3100,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"As Always Your Logic Is Impeccable\" (Tuvok)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I Was Born to Have Adventure\" (F. Zappa)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3053,7 +3116,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3089,14 +3151,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1291878529\n", + "Setting the LD random seed to -1613856850\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3129,7 +3193,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"As Always Your Logic Is Impeccable\" (Tuvok)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I Was Born to Have Adventure\" (F. Zappa)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3143,7 +3209,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3179,14 +3244,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1568472927\n", + "Setting the LD random seed to -335680515\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3219,7 +3286,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Science Won't Change You\" (The Talking Heads)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"The Microsecond is Within Reach\" (P.J. Van Maaren)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3233,7 +3302,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3269,14 +3337,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -35946561\n", + "Setting the LD random seed to -811074625\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3309,7 +3379,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Computer system analysis is like child-rearing; you can do grievous damage, but you cannot ensure success.\" (Tom DeMarcho)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"A protein is a chain of letters.\" (Julie Bernauer)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3323,7 +3395,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3359,14 +3430,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -17572231\n", + "Setting the LD random seed to -206046313\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3399,7 +3472,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Computer system analysis is like child-rearing; you can do grievous damage, but you cannot ensure success.\" (Tom DeMarcho)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"A protein is a chain of letters.\" (Julie Bernauer)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3413,7 +3488,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3449,14 +3523,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1806893055\n", + "Setting the LD random seed to -1214978\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3489,7 +3565,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"The historical meaning of QM/MM: Quanto Mangi, Mamma Mia!\" (Attilio Vittorio Vargiu, at BioExcel 2022 Summer School in Sardinia)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"...sometimes a scream is better than a thesis.\" (Ralph Waldo Emerson)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3503,7 +3581,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3539,14 +3616,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1083769157\n", + "Setting the LD random seed to -1481185425\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3579,7 +3658,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"The historical meaning of QM/MM: Quanto Mangi, Mamma Mia!\" (Attilio Vittorio Vargiu, at BioExcel 2022 Summer School in Sardinia)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"...sometimes a scream is better than a thesis.\" (Ralph Waldo Emerson)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3593,7 +3674,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -3629,14 +3709,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -570441874\n", + "Setting the LD random seed to -549716569\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3669,7 +3751,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Beware of bugs in the above code; I have only proved it correct, not tried it.\" (Donald Knuth)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Sisters Have Always Fascinated Me\" (Speech)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -3689,7 +3773,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -311828649\n", + "Setting the LD random seed to -136445963\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -3739,7 +3823,7 @@ " 'calc_lambda_neighbors': -1}" ] }, - "execution_count": 10, + "execution_count": 41, "metadata": {}, "output_type": "execute_result" } @@ -3753,9 +3837,16 @@ "# run multiple simulations on cluster" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "These could be run on a cluster using the `local.sh` scripts, but with Martini they can be done on a local machine in a reasonable amount of time (10-15 minutes on a desktop machine with a GTX 1080). " + ] + }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 42, "metadata": {}, "outputs": [ { @@ -3783,16 +3874,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 112.406 28.102 400.0\n", + " Time: 0.025 0.006 396.8\n", " (ns/day) (hour/ns)\n", - "Performance: 3074.618 0.008\n", + "Performance: 272.359 0.088\n", "\n", - "GROMACS reminds you: \"Take Dehydrated Water On Your Desert Trips\" (Space Quest III)\n", + "GROMACS reminds you: \"I Caught It In the Face\" (P.J. Harvey)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -3805,7 +3898,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.261\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -3816,16 +3909,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 13 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 103.522 25.881 400.0\n", + " Time: 0.049 0.012 398.6\n", " (ns/day) (hour/ns)\n", - "Performance: 3338.469 0.007\n", + "Performance: 139.630 0.172\n", "\n", - "GROMACS reminds you: \"If everything seems under control, you're just not going fast enough.\" (Mario Andretti)\n", + "GROMACS reminds you: \"I Caught It In the Face\" (P.J. Harvey)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -3849,16 +3947,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 15 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 111.958 27.989 400.0\n", + " Time: 0.168 0.042 398.1\n", " (ns/day) (hour/ns)\n", - "Performance: 3086.935 0.008\n", + "Performance: 40.992 0.585\n", "\n", - "GROMACS reminds you: \"If all it takes to motivate you is a fancy picture and quote, you probably have a very easy job. The type of job computers will soon be doing.\" (Anonymous)\n", + "GROMACS reminds you: \"I was a bit of an artist, and somewhere along the way had gotten the idea that computers could be used for animation and artists, because in-betweening was so tedious... Of course, everyone thought I was nuts.\" (Carla Meninsky, Atari engineer)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -3882,16 +3985,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 20 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 91.919 22.980 400.0\n", + " Time: 0.031 0.008 397.9\n", " (ns/day) (hour/ns)\n", - "Performance: 3759.912 0.006\n", + "Performance: 218.840 0.110\n", "\n", - "GROMACS reminds you: \"We're having an information explosion, among others, and it's certainly obvious that information is of no use unless it's available.\" (Sister Mary Kenneth Keller)\n", + "GROMACS reminds you: \"Here's the Way It Might End\" (G. Michael)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -3915,16 +4023,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s 900, remaining wall clock time: 20 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 109.086 27.272 400.0\n", + " Time: 0.025 0.006 397.2\n", " (ns/day) (hour/ns)\n", - "Performance: 3168.202 0.008\n", + "Performance: 275.308 0.087\n", "\n", - "GROMACS reminds you: \"I used to be blond and stupid, but now I dyed it black\" (Miss Li)\n", + "GROMACS reminds you: \"Christianity may be OK between consenting adults in private but should not be taught to young children.\" (Francis Crick)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -3948,16 +4058,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s 10200, remaining wall clock time: 20 s , remaining wall clock time: 19 s 24900, remaining wall clock time: 14 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 106.914 26.729 400.0\n", + " Time: 0.031 0.008 397.4\n", " (ns/day) (hour/ns)\n", - "Performance: 3232.568 0.007\n", + "Performance: 224.333 0.107\n", "\n", - "GROMACS reminds you: \"Get Down In 3D\" (George Clinton)\n", + "GROMACS reminds you: \"Move about like a Scientist, lay down, get kissed\" (Red Hot Chili Peppars)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -3970,7 +4082,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "Changing nstlist from 20 to 25, rlist from 1.214 to 1.261\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -3981,16 +4093,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s remaining wall clock time: 22 s 19900, remaining wall clock time: 15 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 26 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 121.145 30.286 400.0\n", + " Time: 0.035 0.009 397.9\n", " (ns/day) (hour/ns)\n", - "Performance: 2852.835 0.008\n", + "Performance: 195.832 0.123\n", "\n", - "GROMACS reminds you: \"Come on boys, Let's push it hard\" (P.J. Harvey)\n", + "GROMACS reminds you: \"Move about like a Scientist, lay down, get kissed\" (Red Hot Chili Peppars)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4014,16 +4131,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 173.225 43.306 400.0\n", + " Time: 0.047 0.012 398.2\n", " (ns/day) (hour/ns)\n", - "Performance: 1995.128 0.012\n", + "Performance: 146.089 0.164\n", "\n", - "GROMACS reminds you: \"I can't help but think the model is ungrateful for all that nice data I gave it. Jerk.\" (Kate Stafford)\n", + "GROMACS reminds you: \"Restraint! What possible restraint?\" (Joseph Conrad)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4047,16 +4166,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 133.766 33.442 400.0\n", + " Time: 0.030 0.008 397.4\n", " (ns/day) (hour/ns)\n", - "Performance: 2583.656 0.009\n", + "Performance: 225.401 0.106\n", "\n", - "GROMACS reminds you: \"Don't waste pure thoughts on dirty enzymes.\" (Efraim Racker)\n", + "GROMACS reminds you: \"I'm a Jerk\" (F. Black)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4080,16 +4201,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 15 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 145.685 36.421 400.0\n", + " Time: 0.029 0.007 397.2\n", " (ns/day) (hour/ns)\n", - "Performance: 2372.278 0.010\n", + "Performance: 237.803 0.101\n", "\n", - "GROMACS reminds you: \"Here's something fun to do: Next time you approach a conversation say 'I want to talk to someone technical... Oh! There's a woman!' and walk straight over to her.\" (Patty Lopez)\n", + "GROMACS reminds you: \"Two chemists walk into a bar. The first one says, 'I'll have some H2O.'. The second one says, 'I'll have some H2O, too'. He dies.\" (Anonymous)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4113,16 +4239,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 24 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 119.297 29.824 400.0\n", + " Time: 0.056 0.014 398.6\n", " (ns/day) (hour/ns)\n", - "Performance: 2897.015 0.008\n", + "Performance: 121.934 0.197\n", "\n", - "GROMACS reminds you: \"It's Not Dark Yet, But It's Getting There\" (Bob Dylan)\n", + "GROMACS reminds you: \"Two chemists walk into a bar. The first one says, 'I'll have some H2O.'. The second one says, 'I'll have some H2O, too'. He dies.\" (Anonymous)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4146,16 +4277,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 30 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 127.291 31.823 400.0\n", + " Time: 0.047 0.012 398.3\n", " (ns/day) (hour/ns)\n", - "Performance: 2715.098 0.009\n", + "Performance: 145.534 0.165\n", "\n", - "GROMACS reminds you: \"Science is the record of dead religions.\" (Oscar Wilde)\n", + "GROMACS reminds you: \"Shake Yourself\" (YES)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4179,16 +4315,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 12 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 135.754 33.938 400.0\n", + " Time: 0.024 0.006 396.8\n", " (ns/day) (hour/ns)\n", - "Performance: 2545.836 0.009\n", + "Performance: 291.637 0.082\n", "\n", - "GROMACS reminds you: \"Everybody Wants to Be Naked and Famous\" (Tricky)\n", + "GROMACS reminds you: \"I think everybody should like everybody.\" (Andy Warhol)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4201,7 +4342,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "Changing nstlist from 20 to 25, rlist from 1.215 to 1.262\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -4212,16 +4353,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 26 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 139.214 34.804 400.0\n", + " Time: 0.044 0.011 398.4\n", " (ns/day) (hour/ns)\n", - "Performance: 2482.552 0.010\n", + "Performance: 155.175 0.155\n", "\n", - "GROMACS reminds you: \"You see it through a charmed medium: you can not discern that the gilding is slime and the silk draperies cobwebs; that the marble is sordid slate, and the polished woods mere refuse chips and scale bark.\" (Mr. Rochester in Jane Eyre by Charlotte Bronte)\n", + "GROMACS reminds you: \"Shit Happens\" (Pulp Fiction)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4234,7 +4380,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "Changing nstlist from 20 to 25, rlist from 1.215 to 1.262\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -4245,16 +4391,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 130.245 32.561 400.0\n", + " Time: 0.034 0.009 397.6\n", " (ns/day) (hour/ns)\n", - "Performance: 2653.511 0.009\n", + "Performance: 203.183 0.118\n", "\n", - "GROMACS reminds you: \"To survive science you have to become science.\" (Gerrit Groenhof)\n", + "GROMACS reminds you: \"A curious aspect of the theory of evolution is that everybody thinks he understands it.\" (Jacques Monod)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4278,16 +4426,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s , remaining wall clock time: 21 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 17 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 133.221 33.305 400.0\n", + " Time: 0.023 0.006 396.7\n", " (ns/day) (hour/ns)\n", - "Performance: 2594.232 0.009\n", + "Performance: 303.368 0.079\n", "\n", - "GROMACS reminds you: \"Your Proposal is Accepted\" (Men In Black)\n", + "GROMACS reminds you: \"If it weren't for bad luck, we'd have no luck at all\" (The Unthanks)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4311,16 +4464,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 36 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 132.336 33.084 400.0\n", + " Time: 0.045 0.011 398.3\n", " (ns/day) (hour/ns)\n", - "Performance: 2611.583 0.009\n", + "Performance: 152.222 0.158\n", "\n", - "GROMACS reminds you: \"Erwin with his psi can do / Calculations quite a few. / But one thing has not been seen / Just what psi really mean.\" (Felix Bloch)\n", + "GROMACS reminds you: \"If it weren't for bad luck, we'd have no luck at all\" (The Unthanks)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4344,16 +4502,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 11 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 118.261 29.565 400.0\n", + " Time: 0.029 0.007 397.4\n", " (ns/day) (hour/ns)\n", - "Performance: 2922.399 0.008\n", + "Performance: 233.731 0.103\n", "\n", - "GROMACS reminds you: \"Strength is just an accident arising from the weakness of others\" (Joseph Conrad)\n", + "GROMACS reminds you: \"Move Over Hogey Bear\" (Urban Dance Squad)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4377,16 +4540,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s 39500, remaining wall clock time: 10 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 12 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 187.262 46.815 400.0\n", + " Time: 0.029 0.007 397.6\n", " (ns/day) (hour/ns)\n", - "Performance: 1845.580 0.013\n", + "Performance: 233.889 0.103\n", "\n", - "GROMACS reminds you: \"Check Your Input\" (D. Van Der Spoel)\n", + "GROMACS reminds you: \"Scientists do not join hands every Sunday and sing \"Yes gravity is real! I know gravity is real! I will have faith! I believe in my heart that what goes up, up, up must come down, down, down. Amen!\" If they did, we would think they were pretty insecure about the concept.\" (Dan Barker)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4399,7 +4567,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "Changing nstlist from 20 to 25, rlist from 1.215 to 1.262\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -4410,16 +4578,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s 000, remaining wall clock time: 30 s 13200, remaining wall clock time: 22 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 15 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 137.558 34.390 400.0\n", + " Time: 0.024 0.006 396.9\n", " (ns/day) (hour/ns)\n", - "Performance: 2512.442 0.010\n", + "Performance: 283.481 0.085\n", "\n", - "GROMACS reminds you: \"When It Starts to Start It'll Never Stop\" (Magnapop)\n", + "GROMACS reminds you: \"Scientists do not join hands every Sunday and sing \"Yes gravity is real! I know gravity is real! I will have faith! I believe in my heart that what goes up, up, up must come down, down, down. Amen!\" If they did, we would think they were pretty insecure about the concept.\" (Dan Barker)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -4432,7 +4605,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.214 to 1.262\n", + "Changing nstlist from 20 to 25, rlist from 1.215 to 1.262\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -4443,16 +4616,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 133.675 33.419 400.0\n", + " Time: 0.028 0.007 397.4\n", " (ns/day) (hour/ns)\n", - "Performance: 2585.423 0.009\n", + "Performance: 242.660 0.099\n", "\n", - "GROMACS reminds you: \"Perfect is the enemy of good.\" (Voltaire)\n", + "GROMACS reminds you: \"I always seem to get inspiration and renewed vitality by contact with this great novel land of yours which sticks up out of the Atlantic.\" (Winston Churchill)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -4466,9 +4641,16 @@ " r.run() # runs mdrun in the python shell" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally, we read the `.edr` files from the disk to get the energy reported by Gromacs and use `alchemlyb` to determine the free energy of solvation." + ] + }, { "cell_type": "code", - "execution_count": 18, + "execution_count": 43, "metadata": {}, "outputs": [ { @@ -4487,9 +4669,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"I always seem to get inspiration and renewed vitality by contact with this great novel land of yours which sticks up out of the Atlantic.\" (Winston Churchill)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4502,9 +4686,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"I always seem to get inspiration and renewed vitality by contact with this great novel land of yours which sticks up out of the Atlantic.\" (Winston Churchill)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4517,9 +4703,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"I always seem to get inspiration and renewed vitality by contact with this great novel land of yours which sticks up out of the Atlantic.\" (Winston Churchill)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4532,11 +4720,37 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"I always seem to get inspiration and renewed vitality by contact with this great novel land of yours which sticks up out of the Atlantic.\" (Winston Churchill)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg\n", "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", @@ -4547,11 +4761,13 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/#md.xvg.1#\n", + "Reading energy frame 140 time 560.000 mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"I always seem to get inspiration and renewed vitality by contact with this great novel land of yours which sticks up out of the Atlantic.\" (Winston Churchill)\n", "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", @@ -4562,37 +4778,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.tpr, VERSION 2023.2 (single precision)\n", - "Reading energy frame 130 time 520.000 " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/#md.xvg.1#\n", + "Last energy frame read 250 time 1000.000 \n", "\n", - "\n", - "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg\n", - "\n", - "\n", - "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg\n", - "\n", - "\n", - "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg\n", - "\n", - "\n", - "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg\n", - "\n", - "\n", - "Wrote 8 lambda values with 5001 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Last energy frame read 250 time 1000.000 \n", - "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4605,9 +4795,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4620,22 +4812,9 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.tpr, VERSION 2023.2 (single precision)\n", - "Last energy frame read 250 time 1000.000 \n", - "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", - "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", - " :-) GROMACS - gmx energy, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", - "Command line:\n", - " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", - "\n", - "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr as single precision energy file\n", - "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.tpr, VERSION 2023.2 (single precision)\n", - "Reading energy frame 0 time 0.000 " + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/#md.xvg.1#\n", + "Reading energy frame 13 time 52.000 " ] }, { @@ -4644,13 +4823,13 @@ "text": [ "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg\n", "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg\n", "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg\n" + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg\n" ] }, { @@ -4659,9 +4838,26 @@ "text": [ "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/#md.xvg.1#\n", + "Reading energy frame 200 time 800.000 mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", @@ -4672,9 +4868,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4687,22 +4885,13 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", - "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", - " :-) GROMACS - gmx energy, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", - "Command line:\n", - " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", - "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr as single precision energy file\n", - "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.tpr, VERSION 2023.2 (single precision)\n", - "Reading energy frame 200 time 800.000 " + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n" ] }, { @@ -4711,24 +4900,39 @@ "text": [ "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg\n", "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg\n", "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg\n" + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/#md.xvg.1#\n", + "Reading energy frame 200 time 800.000 mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", @@ -4739,9 +4943,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4754,9 +4960,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4769,7 +4977,13 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.tpr, VERSION 2023.2 (single precision)\n", - "Reading energy frame 140 time 560.000 " + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/#md.xvg.1#\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg\n" ] }, { @@ -4778,24 +4992,22 @@ "text": [ "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg\n", + "\n", "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg\n", "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg\n" + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "Last energy frame read 250 time 1000.000 \n", - "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", - "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", @@ -4806,9 +5018,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4821,28 +5035,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.tpr, VERSION 2023.2 (single precision)\n", - "Reading energy frame 180 time 720.000 " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg\n", - "\n", - "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4855,9 +5052,11 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4870,22 +5069,12 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", - "\n", - "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", - " :-) GROMACS - gmx energy, 2023.2 (-:\n", - "\n", - "Executable: /usr/local/gromacs/bin/gmx\n", - "Data prefix: /usr/local/gromacs\n", - "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", - "Command line:\n", - " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", - "\n", - "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr as single precision energy file\n", - "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.tpr, VERSION 2023.2 (single precision)\n", - "Reading energy frame 30 time 120.000 " + "GROMACS reminds you: \"Computers are like humans - they do everything except think.\" (John von Neumann)\n", + "\n" ] }, { @@ -4894,22 +5083,35 @@ "text": [ "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg\n", "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg\n", "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg\n" + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "GROMACS reminds you: \"set: No match.\" (tcsh)\n", "\n", "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg\n", " :-) GROMACS - gmx energy, 2023.2 (-:\n", @@ -4922,16 +5124,16 @@ "\n", "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.edr as single precision energy file\n", "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 0 time 0.000 \n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/#md.xvg.1#\n", "Last energy frame read 250 time 1000.000 \n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "GROMACS reminds you: \"set: No match.\" (tcsh)\n", "\n", "mdpow.fep : INFO Analysis stride is 1.\n", "mdpow.fep : INFO Analysis starts from frame 0.\n", "mdpow.fep : INFO Analysis stops at frame None.\n", - "mdpow.fep : INFO Analyzing stored data.\n", - "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/pymbar/other_estimators.py:510: RuntimeWarning: invalid value encountered in sqrt\n", - " dDeltaF = np.sqrt(variance)\n" + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg' with bzip2\n" ] }, { @@ -4940,29 +5142,200 @@ "text": [ "\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg\n", + "\n", "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg\n", "\n", - "Wrote 19 lambda values with 5001 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg\n" + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0250/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/Coulomb/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0050/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0100/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0200/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0300/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0400/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0600/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0650/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0700/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0800/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0850/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0900/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/0950/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/water] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/water/VDW/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/water] Finding dgdl xvg files, reading with stride=1 permissive=False.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0000\n", + "\u001b[32m2023-09-04 22:40:31.863\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:31.865\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 25.78.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:31.866\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 192.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 12.9740.\n", + "mdpow.fep : INFO The data are subsampled every 13 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0250\n", + "\u001b[32m2023-09-04 22:40:31.949\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:31.951\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 20.06.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:31.952\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 238.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 10.4664.\n", + "mdpow.fep : INFO The data are subsampled every 11 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0500\n", + "\u001b[32m2023-09-04 22:40:32.022\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.028\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 43.47.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.030\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 114.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 21.8509.\n", + "mdpow.fep : INFO The data are subsampled every 22 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0750\n", + "\u001b[32m2023-09-04 22:40:32.108\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.109\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 23.00.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.111\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 208.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 11.9760.\n", + "mdpow.fep : INFO The data are subsampled every 12 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 1000\n", + "\u001b[32m2023-09-04 22:40:32.180\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.182\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 33.72.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.184\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 147.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 16.9456.\n", + "mdpow.fep : INFO The data are subsampled every 17 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0000\n", + "\u001b[32m2023-09-04 22:40:32.400\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.402\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 34.54.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.403\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 143.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 17.4196.\n", + "mdpow.fep : INFO The data are subsampled every 18 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0050\n", + "\u001b[32m2023-09-04 22:40:32.612\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.615\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 20.10.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.616\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 238.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 10.4664.\n", + "mdpow.fep : INFO The data are subsampled every 11 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0100\n", + "\u001b[32m2023-09-04 22:40:32.824\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.825\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 22.47.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:32.826\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 217.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 11.4793.\n", + "mdpow.fep : INFO The data are subsampled every 12 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0200\n", + "\u001b[32m2023-09-04 22:40:33.054\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.056\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 27.85.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.057\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 178.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 13.9944.\n", + "mdpow.fep : INFO The data are subsampled every 14 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0300\n", + "\u001b[32m2023-09-04 22:40:33.298\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.300\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 27.51.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.302\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 178.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 13.9944.\n", + "mdpow.fep : INFO The data are subsampled every 14 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0400\n", + "\u001b[32m2023-09-04 22:40:33.555\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.557\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 25.25.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.558\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 192.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 12.9740.\n", + "mdpow.fep : INFO The data are subsampled every 13 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0500\n", + "\u001b[32m2023-09-04 22:40:33.818\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.820\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 24.63.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:33.820\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 200.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 12.4550.\n", + "mdpow.fep : INFO The data are subsampled every 13 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0600\n", + "\u001b[32m2023-09-04 22:40:34.042\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.047\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 42.95.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.048\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 116.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 21.4741.\n", + "mdpow.fep : INFO The data are subsampled every 22 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0650\n", + "\u001b[32m2023-09-04 22:40:34.274\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.276\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 22.73.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.277\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 217.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 11.4793.\n", + "mdpow.fep : INFO The data are subsampled every 12 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0700\n", + "\u001b[32m2023-09-04 22:40:34.611\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.616\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 22.96.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.617\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 217.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 11.4793.\n", + "mdpow.fep : INFO The data are subsampled every 12 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0750\n", + "\u001b[32m2023-09-04 22:40:34.863\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.865\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 25.68.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:34.866\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 192.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 12.9740.\n", + "mdpow.fep : INFO The data are subsampled every 13 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0800\n", + "\u001b[32m2023-09-04 22:40:35.091\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.094\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 32.94.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.095\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 151.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 16.4967.\n", + "mdpow.fep : INFO The data are subsampled every 17 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0850\n", + "\u001b[32m2023-09-04 22:40:35.343\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.349\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 40.21.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.350\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 122.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 20.4180.\n", + "mdpow.fep : INFO The data are subsampled every 21 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0900\n", + "\u001b[32m2023-09-04 22:40:35.564\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.567\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 29.12.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.568\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 167.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 14.9162.\n", + "mdpow.fep : INFO The data are subsampled every 15 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0950\n", + "\u001b[32m2023-09-04 22:40:35.787\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.788\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 18.51.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.789\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 263.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.4715.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 1000\n", + "\u001b[32m2023-09-04 22:40:35.996\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.998\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 22.19.\u001b[0m\n", + "\u001b[32m2023-09-04 22:40:35.999\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 217.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 11.4793.\n", + "mdpow.fep : INFO The data are subsampled every 12 frames.\n", "mdpow.fep : INFO DeltaG0 = -(DeltaG_coul + DeltaG_vdw)\n", - "mdpow.fep : INFO [BENZ] Water solvation free energy (coulomb) -1.10771e-15 (nan) kJ/mol\n", - "mdpow.fep : INFO [BENZ] Water solvation free energy (vdw) -6.88405 (0.28) kJ/mol\n", - "mdpow.fep : INFO [BENZ] Water solvation free energy (Gibbs) 6.88405 (nan) kJ/mol\n" + "mdpow.fep : INFO [BENZ] Water solvation free energy (coulomb) 1.10771e-15 (0.00) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (vdw) -6.74471 (0.27) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Water solvation free energy (Gibbs) 6.74471 (0.27) kJ/mol\n" ] }, { "data": { "text/plain": [ - "6.88405 (nan)" + "6.74471 (0.269555)" ] }, - "execution_count": 18, + "execution_count": 43, "metadata": {}, "output_type": "execute_result" } @@ -4973,55 +5346,24 @@ ] }, { - "cell_type": "code", - "execution_count": null, + "cell_type": "markdown", "metadata": {}, - "outputs": [], "source": [ - "import pandas as pd\n", - "import seaborn as sb\n", + "## Octanol solvation\n", "\n", - "def plot_results(gsolv: mdpow.fep.Gsolv):\n", - " \"\"\"Plot the results of thermodynamic integration.\"\"\"\n", - " fep_dfs: dict[str, pd.DataFrame] = {component: tuple_[1] for component, tuple_ in gsolv.results.xvg.items()}\n", - " \n", - " # Each df has one column for each lambda value\n", - " # We want several rows for each lambda value\n", - " formatted_data = {\"Component\": [], \"Lambda\": [], \"dvdl\": []}\n", - " for component, df in fep_dfs.items():\n", - " for lambda_ in df.columns:\n", - " entries = df.loc[:, lambda_].values\n", - " n_entries = len(entries)\n", - "\n", - " formatted_data[\"Component\"] += [component] * n_entries\n", - " formatted_data[\"Lambda\"] += [lambda_] * n_entries\n", - " formatted_data[\"dvdl\"].extend(entries)\n", - " \n", - " plot_df = pd.DataFrame(formatted_data)\n", - " return sb.catplot(data=plot_df, x=\"Lambda\", y=\"dvdl\", errorbar=\"se\", col=\"Component\")\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plot_results(gwat)" + "Now, we repeat the exact same steps as above but using an `OctanolSimulation`." ] }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 44, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top' (newly created)...\n", "mdpow.equil : INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top] Created topology 'system.top' that includes 'martini_v3.0.0_small_molecules_v1.itp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation' (newly created)...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation] Solvating with water '/home/awsm/MDPOW/doc/examples/martini/octanol.gro'...\n", " :-) GROMACS - gmx editconf, 2023.2 (-:\n", "\n", @@ -5032,7 +5374,9 @@ " gmx editconf -f /home/awsm/MDPOW/doc/examples/martini/benzene.pdb -o boxed.gro -bt dodecahedron -d 4.0\n", "\n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "Back Off! I just backed up boxed.gro to ./#boxed.gro.1#\n", + "\n", + "GROMACS reminds you: \"Sir, spare your threats: The bug which you would fright me with I seek.\" (Hermione, Act III, scene II of Shakespeare's Winter's Tale)\n", "\n", " :-) GROMACS - gmx solvate, 2023.2 (-:\n", "\n", @@ -5057,6 +5401,8 @@ "Generated solvent containing 5112 atoms in 1704 residues\n", "Writing generated configuration to solvated.gro\n", "\n", + "Back Off! I just backed up solvated.gro to ./#solvated.gro.1#\n", + "\n", "Output configuration contains 5115 atoms in 1705 residues\n", "Volume : 399.981 (nm^3)\n", "Density : 389.199 (g/l)\n", @@ -5064,9 +5410,9 @@ "\n", "Processing topology\n", "\n", - "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/#system.top.1#\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/#system.top.2#\n", "\n", - "GROMACS reminds you: \"I Got a Forty Dollar Bill\" (F. Zappa)\n", + "GROMACS reminds you: \"Sir, spare your threats: The bug which you would fright me with I seek.\" (Hermione, Act III, scene II of Shakespeare's Winter's Tale)\n", "\n", "gromacs.setup: INFO Solvated system with /home/awsm/MDPOW/doc/examples/martini/octanol.gro\n" ] @@ -5134,7 +5480,9 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.2#\n", + "\n", + "GROMACS reminds you: \"Sir, spare your threats: The bug which you would fright me with I seek.\" (Hermione, Act III, scene II of Shakespeare's Winter's Tale)\n", "\n", " :-) GROMACS - gmx make_ndx, 2023.2 (-:\n", "\n", @@ -5149,9 +5497,9 @@ "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "Reading file ionized.tpr, VERSION 2023.2 (single precision)\n", "\n", - "Back Off! I just backed up main.ndx to ./#main.ndx.1#\n", + "Back Off! I just backed up main.ndx to ./#main.ndx.3#\n", "\n", - "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "GROMACS reminds you: \"The physical chemists never use their eyes and are most lamentably lacking in chemical culture. It is essential to cast out from our midst, root and branch, this physical element and return to our laboratories.\" (Henry Edward Armstrong)\n", "\n", " :-) GROMACS - gmx trjconv, 2023.2 (-:\n", "\n", @@ -5179,12 +5527,14 @@ "Select a group: Reading frames from gro file 'This is an auto generated system', 5115 atoms.\n", "Reading frame 0 time 0.000 \n", "Precision of ionized.gro is 0.001 (nm)\n", + "\n", + "Back Off! I just backed up compact.pdb to ./#compact.pdb.1#\n", "Last frame 0 time 0.000 \n", " -> frame 0 time 0.000 \n", "Last written: frame 0 time 0.000\n", "\n", "\n", - "GROMACS reminds you: \"Welcome to the Power Age\" (2 Unlimited)\n", + "GROMACS reminds you: \"The physical chemists never use their eyes and are most lamentably lacking in chemical culture. It is essential to cast out from our midst, root and branch, this physical element and return to our laboratories.\" (Henry Edward Armstrong)\n", "\n", " :-) GROMACS - gmx grompp, 2023.2 (-:\n", "\n", @@ -5192,13 +5542,15 @@ "Data prefix: /usr/local/gromacs\n", "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", "Command line:\n", - " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -f /tmp/tmp2_aikyq2.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -nov\n", + " gmx grompp -maxwarn 1 -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -pp /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top -f /tmp/tmpxe8vdy7l.mdp -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -nov\n", "\n", "\n", - "NOTE 1 [file /tmp/tmp2_aikyq2.mdp]:\n", + "NOTE 1 [file /tmp/tmpxe8vdy7l.mdp]:\n", " For a correct single-point energy evaluation with nsteps = 0, use\n", " continuation = yes to avoid constraining the input coordinates.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/pp_system.top to /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/#pp_system.top.1#\n" ] }, { @@ -5224,17 +5576,16 @@ "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", "\n", - "NOTE 3 [file /tmp/tmp2_aikyq2.mdp]:\n", + "NOTE 3 [file /tmp/tmpxe8vdy7l.mdp]:\n", " NVE simulation with an initial temperature of zero: will use a Verlet\n", " buffer of 10%. Check your energy drift!\n", "\n", "\n", "There were 3 NOTEs\n", "\n", - "GROMACS reminds you: \"You should call it 'entropy'. No one knows what entropy really is, so in a debate you will always have the advantage.\" (John von Neumann to Claude Shannon, on why he should borrow the term for information theory)\n", + "GROMACS reminds you: \"The physical chemists never use their eyes and are most lamentably lacking in chemical culture. It is essential to cast out from our midst, root and branch, this physical element and return to our laboratories.\" (Henry Edward Armstrong)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] Energy minimization of struct='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro', top='/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top', mdp='em.mdp' ...\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/em.mdp': dict_keys(['maxwarn', 'pp', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'em.mdp': ['maxwarn', 'pp']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -5251,14 +5602,16 @@ " gmx grompp -f em.mdp -o em.tpr -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -r /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/solvated.gro -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -maxwarn 1 -pp processed.top\n", "\n", "Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'\n", - "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n" + "Replacing old mdp entry 'xtc-precision' by 'compressed-x-precision'\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1669599249\n", + "Setting the LD random seed to -105579659\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -5279,7 +5632,9 @@ "Number of degrees of freedom in T-Coupling group rest is 15339.00\n", "The integrator does not provide a ensemble temperature, there is no system ensemble temperature\n", "\n", - "GROMACS reminds you: \"You should call it 'entropy'. No one knows what entropy really is, so in a debate you will always have the advantage.\" (John von Neumann to Claude Shannon, on why he should borrow the term for information theory)\n", + "Back Off! I just backed up em.tpr to ./#em.tpr.1#\n", + "\n", + "GROMACS reminds you: \"You Can Always Go On Ricky Lake\" (Offspring)\n", "\n", "gromacs.run : WARNING No 'mdrun_d' binary found so trying 'mdrun' instead.\n", "(Note that energy minimization runs better with mdrun_d.)\n", @@ -5300,7 +5655,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -538320998\n", + "Setting the LD random seed to 1459009023\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -5318,6 +5673,8 @@ "name": "stderr", "output_type": "stream", "text": [ + "\n", + "Back Off! I just backed up em.log to ./#em.log.1#\n", "Reading file em.tpr, VERSION 2023.2 (single precision)\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -5328,6 +5685,10 @@ "Using 4 OpenMP threads \n", "\n", "\n", + "Back Off! I just backed up em.trr to ./#em.trr.1#\n", + "\n", + "Back Off! I just backed up em.edr to ./#em.edr.1#\n", + "\n", "Steepest Descents:\n", " Tolerance (Fmax) = 1.00000e+01\n", " Number of steps = 1000\n", @@ -5344,804 +5705,804 @@ "Step= 10, Dmax= 5.2e-02 nm, Epot= 4.74060e+04 Fmax= 1.09883e+05, atom= 3020\n", "Step= 11, Dmax= 6.2e-02 nm, Epot= 3.89493e+04 Fmax= 1.54250e+04, atom= 1088\n", "Step= 12, Dmax= 7.4e-02 nm, Epot= 6.83725e+03 Fmax= 1.68745e+04, atom= 1088\n", - "Step= 13, Dmax= 8.9e-02 nm, Epot= -4.12859e+03 Fmax= 1.03437e+04, atom= 1088\n", - "Step= 14, Dmax= 1.1e-01 nm, Epot= -1.13033e+04 Fmax= 1.60187e+05, atom= 4\n", - "Step= 15, Dmax= 1.3e-01 nm, Epot= -1.48685e+04 Fmax= 1.22382e+04, atom= 4\n", - "Step= 16, Dmax= 1.5e-01 nm, Epot= -2.01120e+04 Fmax= 3.01354e+04, atom= 4\n", - "Step= 17, Dmax= 1.8e-01 nm, Epot= -2.17950e+04 Fmax= 4.10907e+04, atom= 2520\n", - "Step= 18, Dmax= 2.2e-01 nm, Epot= -2.41451e+04 Fmax= 2.58663e+04, atom= 4\n", - "Step= 19, Dmax= 2.7e-01 nm, Epot= -2.66228e+04 Fmax= 2.69286e+04, atom= 835\n", - "Step= 23, Dmax= 4.0e-02 nm, Epot= -2.72892e+04 Fmax= 1.12464e+04, atom= 5360\n", - "Step= 24, Dmax= 4.8e-02 nm, Epot= -2.82606e+04 Fmax= 8.89099e+03, atom= 3110\n", - "Step= 25, Dmax= 5.8e-02 nm, Epot= -2.94476e+04 Fmax= 7.02441e+03, atom= 835\n", - "Step= 26, Dmax= 6.9e-02 nm, Epot= -3.10712e+04 Fmax= 4.20767e+03, atom= 835\n", - "Step= 27, Dmax= 8.3e-02 nm, Epot= -3.33635e+04 Fmax= 1.18104e+04, atom= 835\n", - "Step= 28, Dmax= 9.9e-02 nm, Epot= -3.46017e+04 Fmax= 2.13437e+03, atom= 3110\n", - "Step= 29, Dmax= 1.2e-01 nm, Epot= -3.82056e+04 Fmax= 4.27338e+04, atom= 3110\n", - "Step= 30, Dmax= 1.4e-01 nm, Epot= -3.94374e+04 Fmax= 2.83113e+03, atom= 536\n", - "Step= 31, Dmax= 1.7e-01 nm, Epot= -3.95423e+04 Fmax= 1.29043e+05, atom= 413\n", - "Step= 33, Dmax= 1.0e-01 nm, Epot= -4.13777e+04 Fmax= 3.66374e+04, atom= 413\n", - "Step= 34, Dmax= 1.2e-01 nm, Epot= -4.20921e+04 Fmax= 3.45667e+03, atom= 5051\n", - "Step= 35, Dmax= 1.5e-01 nm, Epot= -4.35935e+04 Fmax= 9.64975e+03, atom= 5051\n", - "Step= 36, Dmax= 1.8e-01 nm, Epot= -4.38149e+04 Fmax= 8.18688e+03, atom= 413\n", - "Step= 38, Dmax= 1.1e-01 nm, Epot= -4.40733e+04 Fmax= 1.07000e+04, atom= 5050\n", - "Step= 39, Dmax= 1.3e-01 nm, Epot= -4.43300e+04 Fmax= 2.05335e+04, atom= 5113\n", - "Step= 40, Dmax= 1.5e-01 nm, Epot= -4.47992e+04 Fmax= 6.05413e+03, atom= 1883\n", - "Step= 41, Dmax= 1.8e-01 nm, Epot= -4.49074e+04 Fmax= 3.01743e+04, atom= 1883\n", - "Step= 43, Dmax= 1.1e-01 nm, Epot= -4.56484e+04 Fmax= 1.52506e+03, atom= 4743\n", - "Step= 44, Dmax= 1.3e-01 nm, Epot= -4.68200e+04 Fmax= 1.07854e+04, atom= 5051\n", - "Step= 46, Dmax= 8.0e-02 nm, Epot= -4.73751e+04 Fmax= 2.52220e+03, atom= 5051\n", - "Step= 47, Dmax= 9.6e-02 nm, Epot= -4.79770e+04 Fmax= 4.87343e+03, atom= 5051\n", - "Step= 48, Dmax= 1.1e-01 nm, Epot= -4.82572e+04 Fmax= 1.91275e+03, atom= 413\n", - "Step= 49, Dmax= 1.4e-01 nm, Epot= -4.89999e+04 Fmax= 8.15021e+03, atom= 413\n", - "Step= 50, Dmax= 1.7e-01 nm, Epot= -4.90237e+04 Fmax= 7.20306e+03, atom= 5050\n", - "Step= 52, Dmax= 9.9e-02 nm, Epot= -4.94243e+04 Fmax= 1.62333e+03, atom= 5113\n", - "Step= 53, Dmax= 1.2e-01 nm, Epot= -5.00761e+04 Fmax= 1.83149e+03, atom= 1883\n", - "Step= 54, Dmax= 1.4e-01 nm, Epot= -5.05800e+04 Fmax= 3.35992e+03, atom= 1883\n", - "Step= 55, Dmax= 1.7e-01 nm, Epot= -5.07979e+04 Fmax= 6.36579e+03, atom= 4743\n", - "Step= 56, Dmax= 2.1e-01 nm, Epot= -5.10603e+04 Fmax= 3.91558e+03, atom= 4743\n", - "Step= 58, Dmax= 1.2e-01 nm, Epot= -5.12744e+04 Fmax= 4.35122e+03, atom= 1361\n", - "Step= 59, Dmax= 1.5e-01 nm, Epot= -5.12777e+04 Fmax= 1.09249e+04, atom= 644\n", - "Step= 60, Dmax= 1.8e-01 nm, Epot= -5.13083e+04 Fmax= 1.53387e+04, atom= 4715\n", - "Step= 62, Dmax= 1.1e-01 nm, Epot= -5.16633e+04 Fmax= 9.15874e+02, atom= 4715\n", - "Step= 63, Dmax= 1.3e-01 nm, Epot= -5.22662e+04 Fmax= 2.03880e+03, atom= 1684\n", - "Step= 65, Dmax= 7.7e-02 nm, Epot= -5.24549e+04 Fmax= 2.91928e+03, atom= 1684\n", - "Step= 66, Dmax= 9.2e-02 nm, Epot= -5.26368e+04 Fmax= 1.72494e+03, atom= 5089\n", - "Step= 67, Dmax= 1.1e-01 nm, Epot= -5.27366e+04 Fmax= 5.74404e+03, atom= 1684\n", - "Step= 68, Dmax= 1.3e-01 nm, Epot= -5.28955e+04 Fmax= 4.63541e+03, atom= 1684\n", - "Step= 70, Dmax= 8.0e-02 nm, Epot= -5.29997e+04 Fmax= 1.91787e+03, atom= 5063\n", - "Step= 71, Dmax= 9.6e-02 nm, Epot= -5.32217e+04 Fmax= 6.49572e+02, atom= 431\n", - "Step= 72, Dmax= 1.1e-01 nm, Epot= -5.34501e+04 Fmax= 9.63944e+03, atom= 5063\n", - "Step= 73, Dmax= 1.4e-01 nm, Epot= -5.37606e+04 Fmax= 8.94016e+02, atom= 431\n", - "Step= 74, Dmax= 1.7e-01 nm, Epot= -5.39605e+04 Fmax= 2.52140e+03, atom= 1684\n", - "Step= 76, Dmax= 9.9e-02 nm, Epot= -5.42504e+04 Fmax= 6.83333e+02, atom= 1684\n", - "Step= 77, Dmax= 1.2e-01 nm, Epot= -5.42770e+04 Fmax= 8.26019e+03, atom= 1684\n", - "Step= 78, Dmax= 1.4e-01 nm, Epot= -5.45678e+04 Fmax= 2.83134e+03, atom= 5062\n", - "Step= 80, Dmax= 8.6e-02 nm, Epot= -5.46790e+04 Fmax= 2.38991e+03, atom= 5101\n", - "Step= 81, Dmax= 1.0e-01 nm, Epot= -5.47846e+04 Fmax= 7.86056e+02, atom= 413\n", - "Step= 82, Dmax= 1.2e-01 nm, Epot= -5.49908e+04 Fmax= 1.47592e+03, atom= 413\n", - "Step= 83, Dmax= 1.5e-01 nm, Epot= -5.50680e+04 Fmax= 1.37360e+03, atom= 5101\n", - "Step= 85, Dmax= 8.9e-02 nm, Epot= -5.52757e+04 Fmax= 8.87388e+02, atom= 5062\n", - "Step= 86, Dmax= 1.1e-01 nm, Epot= -5.53671e+04 Fmax= 3.01079e+03, atom= 1684\n", - "Step= 87, Dmax= 1.3e-01 nm, Epot= -5.53722e+04 Fmax= 4.76861e+03, atom= 14\n", - "Step= 89, Dmax= 7.7e-02 nm, Epot= -5.54904e+04 Fmax= 1.28290e+03, atom= 2172\n", - "Step= 90, Dmax= 9.2e-02 nm, Epot= -5.55903e+04 Fmax= 5.29342e+02, atom= 1967\n", - "Step= 91, Dmax= 1.1e-01 nm, Epot= -5.56311e+04 Fmax= 3.79409e+03, atom= 2172\n", - "Step= 92, Dmax= 1.3e-01 nm, Epot= -5.58242e+04 Fmax= 8.02267e+02, atom= 2172\n", - "Step= 93, Dmax= 1.6e-01 nm, Epot= -5.58868e+04 Fmax= 2.26917e+03, atom= 5084\n", - "Step= 95, Dmax= 9.5e-02 nm, Epot= -5.59963e+04 Fmax= 2.49396e+03, atom= 14\n", - "Step= 96, Dmax= 1.1e-01 nm, Epot= -5.60698e+04 Fmax= 1.52605e+03, atom= 2171\n", - "Step= 97, Dmax= 1.4e-01 nm, Epot= -5.61231e+04 Fmax= 1.90551e+03, atom= 1966\n", - "Step= 98, Dmax= 1.6e-01 nm, Epot= -5.61786e+04 Fmax= 1.84995e+03, atom= 661\n", - "Step= 100, Dmax= 9.9e-02 nm, Epot= -5.62628e+04 Fmax= 6.51040e+02, atom= 1622\n", - "Step= 101, Dmax= 1.2e-01 nm, Epot= -5.63016e+04 Fmax= 1.70613e+03, atom= 667\n", - "Step= 102, Dmax= 1.4e-01 nm, Epot= -5.64090e+04 Fmax= 1.54019e+03, atom= 881\n", - "Step= 103, Dmax= 1.7e-01 nm, Epot= -5.64727e+04 Fmax= 8.08136e+02, atom= 968\n", - "Step= 105, Dmax= 1.0e-01 nm, Epot= -5.65925e+04 Fmax= 8.57638e+02, atom= 968\n", - "Step= 106, Dmax= 1.2e-01 nm, Epot= -5.66342e+04 Fmax= 9.91126e+02, atom= 968\n", - "Step= 108, Dmax= 7.4e-02 nm, Epot= -5.67794e+04 Fmax= 2.13723e+02, atom= 968\n", - "Step= 109, Dmax= 8.9e-02 nm, Epot= -5.67891e+04 Fmax= 1.98010e+03, atom= 969\n", - "Step= 110, Dmax= 1.1e-01 nm, Epot= -5.70265e+04 Fmax= 3.42698e+02, atom= 589\n", - "Step= 112, Dmax= 6.4e-02 nm, Epot= -5.71025e+04 Fmax= 5.63475e+02, atom= 590\n", - "Step= 113, Dmax= 7.7e-02 nm, Epot= -5.71615e+04 Fmax= 5.79251e+02, atom= 590\n", - "Step= 114, Dmax= 9.2e-02 nm, Epot= -5.71927e+04 Fmax= 8.66274e+02, atom= 590\n", - "Step= 115, Dmax= 1.1e-01 nm, Epot= -5.72416e+04 Fmax= 8.34020e+02, atom= 590\n", - "Step= 117, Dmax= 6.6e-02 nm, Epot= -5.73480e+04 Fmax= 1.76306e+02, atom= 590\n", - "Step= 119, Dmax= 4.0e-02 nm, Epot= -5.74114e+04 Fmax= 3.97555e+02, atom= 590\n", - "Step= 120, Dmax= 4.8e-02 nm, Epot= -5.74583e+04 Fmax= 3.61480e+02, atom= 590\n", - "Step= 121, Dmax= 5.7e-02 nm, Epot= -5.74646e+04 Fmax= 5.43998e+02, atom= 1268\n", - "Step= 122, Dmax= 6.9e-02 nm, Epot= -5.74734e+04 Fmax= 6.51600e+02, atom= 2750\n", - "Step= 124, Dmax= 4.1e-02 nm, Epot= -5.76075e+04 Fmax= 1.62744e+02, atom= 3420\n", - "Step= 125, Dmax= 4.9e-02 nm, Epot= -5.76634e+04 Fmax= 9.86603e+02, atom= 1037\n", - "Step= 126, Dmax= 5.9e-02 nm, Epot= -5.77230e+04 Fmax= 2.50357e+02, atom= 1037\n", - "Step= 127, Dmax= 7.1e-02 nm, Epot= -5.77331e+04 Fmax= 2.54090e+03, atom= 1037\n", - "Step= 128, Dmax= 8.5e-02 nm, Epot= -5.78134e+04 Fmax= 3.28038e+02, atom= 342\n", - "Step= 130, Dmax= 5.1e-02 nm, Epot= -5.78580e+04 Fmax= 3.56783e+02, atom= 1037\n", - "Step= 131, Dmax= 6.1e-02 nm, Epot= -5.78686e+04 Fmax= 6.76955e+02, atom= 1037\n", - "Step= 132, Dmax= 7.4e-02 nm, Epot= -5.79020e+04 Fmax= 5.59506e+02, atom= 1037\n", - "Step= 134, Dmax= 4.4e-02 nm, Epot= -5.79598e+04 Fmax= 2.36282e+02, atom= 1037\n", - "Step= 136, Dmax= 2.7e-02 nm, Epot= -5.79889e+04 Fmax= 2.18827e+02, atom= 4446\n", - "Step= 137, Dmax= 3.2e-02 nm, Epot= -5.80023e+04 Fmax= 5.21913e+02, atom= 444\n", - "Step= 138, Dmax= 3.8e-02 nm, Epot= -5.80462e+04 Fmax= 2.84451e+02, atom= 2366\n", - "Step= 139, Dmax= 4.6e-02 nm, Epot= -5.80608e+04 Fmax= 8.97149e+02, atom= 2366\n", - "Step= 140, Dmax= 5.5e-02 nm, Epot= -5.80975e+04 Fmax= 3.42887e+02, atom= 2366\n", - "Step= 142, Dmax= 3.3e-02 nm, Epot= -5.81282e+04 Fmax= 1.36145e+02, atom= 3046\n", - "Step= 143, Dmax= 4.0e-02 nm, Epot= -5.81573e+04 Fmax= 6.49999e+02, atom= 444\n", - "Step= 144, Dmax= 4.8e-02 nm, Epot= -5.81985e+04 Fmax= 5.85509e+02, atom= 444\n", - "Step= 145, Dmax= 5.7e-02 nm, Epot= -5.82168e+04 Fmax= 5.20569e+02, atom= 2366\n", - "Step= 146, Dmax= 6.8e-02 nm, Epot= -5.82348e+04 Fmax= 7.49805e+02, atom= 2366\n", - "Step= 147, Dmax= 8.2e-02 nm, Epot= -5.82399e+04 Fmax= 8.13908e+02, atom= 444\n", - "Step= 149, Dmax= 4.9e-02 nm, Epot= -5.82909e+04 Fmax= 1.92976e+02, atom= 3046\n", - "Step= 150, Dmax= 5.9e-02 nm, Epot= -5.83183e+04 Fmax= 7.54840e+02, atom= 3046\n", - "Step= 151, Dmax= 7.1e-02 nm, Epot= -5.83438e+04 Fmax= 7.57133e+02, atom= 444\n", - "Step= 152, Dmax= 8.5e-02 nm, Epot= -5.83492e+04 Fmax= 1.18558e+03, atom= 2366\n", - "Step= 153, Dmax= 1.0e-01 nm, Epot= -5.83833e+04 Fmax= 6.94247e+02, atom= 1079\n", - "Step= 155, Dmax= 6.1e-02 nm, Epot= -5.84236e+04 Fmax= 2.60608e+02, atom= 2759\n", - "Step= 156, Dmax= 7.4e-02 nm, Epot= -5.84247e+04 Fmax= 1.01250e+03, atom= 1079\n", - "Step= 157, Dmax= 8.8e-02 nm, Epot= -5.84664e+04 Fmax= 7.38344e+02, atom= 1079\n", - "Step= 159, Dmax= 5.3e-02 nm, Epot= -5.85081e+04 Fmax= 3.14148e+02, atom= 2366\n", - "Step= 160, Dmax= 6.4e-02 nm, Epot= -5.85283e+04 Fmax= 4.62261e+02, atom= 2366\n", - "Step= 162, Dmax= 3.8e-02 nm, Epot= -5.85613e+04 Fmax= 1.20716e+02, atom= 2056\n", - "Step= 163, Dmax= 4.6e-02 nm, Epot= -5.85799e+04 Fmax= 5.28588e+02, atom= 2056\n", - "Step= 164, Dmax= 5.5e-02 nm, Epot= -5.86070e+04 Fmax= 6.41145e+02, atom= 444\n", - "Step= 165, Dmax= 6.6e-02 nm, Epot= -5.86313e+04 Fmax= 6.33683e+02, atom= 2366\n", - "Step= 166, Dmax= 7.9e-02 nm, Epot= -5.86481e+04 Fmax= 4.59080e+02, atom= 2366\n", - "Step= 168, Dmax= 4.7e-02 nm, Epot= -5.86816e+04 Fmax= 2.75045e+02, atom= 4446\n", - "Step= 170, Dmax= 2.8e-02 nm, Epot= -5.87073e+04 Fmax= 1.67651e+02, atom= 2567\n", - "Step= 172, Dmax= 1.7e-02 nm, Epot= -5.87271e+04 Fmax= 1.31748e+02, atom= 1088\n", - "Step= 173, Dmax= 2.1e-02 nm, Epot= -5.87449e+04 Fmax= 2.22822e+02, atom= 1088\n", - "Step= 174, Dmax= 2.5e-02 nm, Epot= -5.87632e+04 Fmax= 2.10901e+02, atom= 2558\n", - "Step= 175, Dmax= 3.0e-02 nm, Epot= -5.87758e+04 Fmax= 3.27185e+02, atom= 2558\n", - "Step= 176, Dmax= 3.5e-02 nm, Epot= -5.87944e+04 Fmax= 3.08317e+02, atom= 2558\n", - "Step= 177, Dmax= 4.3e-02 nm, Epot= -5.88020e+04 Fmax= 4.61500e+02, atom= 2558\n", - "Step= 178, Dmax= 5.1e-02 nm, Epot= -5.88195e+04 Fmax= 4.45693e+02, atom= 2558\n", - "Step= 180, Dmax= 3.1e-02 nm, Epot= -5.88535e+04 Fmax= 8.54541e+01, atom= 2558\n", - "Step= 181, Dmax= 3.7e-02 nm, Epot= -5.88827e+04 Fmax= 5.40215e+02, atom= 2558\n", - "Step= 182, Dmax= 4.4e-02 nm, Epot= -5.89190e+04 Fmax= 2.35271e+02, atom= 2558\n", - "Step= 184, Dmax= 2.6e-02 nm, Epot= -5.89342e+04 Fmax= 2.30083e+02, atom= 2558\n", - "Step= 185, Dmax= 3.2e-02 nm, Epot= -5.89464e+04 Fmax= 3.31008e+02, atom= 2558\n", - "Step= 186, Dmax= 3.8e-02 nm, Epot= -5.89608e+04 Fmax= 3.34787e+02, atom= 2558\n", - "Step= 187, Dmax= 4.6e-02 nm, Epot= -5.89667e+04 Fmax= 4.70588e+02, atom= 2558\n", - "Step= 188, Dmax= 5.5e-02 nm, Epot= -5.89793e+04 Fmax= 4.82120e+02, atom= 2558\n", - "Step= 190, Dmax= 3.3e-02 nm, Epot= -5.90132e+04 Fmax= 7.92084e+01, atom= 2750\n", - "Step= 192, Dmax= 2.0e-02 nm, Epot= -5.90341e+04 Fmax= 3.02839e+02, atom= 2750\n", - "Step= 193, Dmax= 2.4e-02 nm, Epot= -5.90526e+04 Fmax= 1.38626e+02, atom= 2750\n", - "Step= 194, Dmax= 2.8e-02 nm, Epot= -5.90647e+04 Fmax= 4.28440e+02, atom= 2750\n", - "Step= 195, Dmax= 3.4e-02 nm, Epot= -5.90850e+04 Fmax= 2.04448e+02, atom= 2750\n", - "Step= 196, Dmax= 4.1e-02 nm, Epot= -5.90885e+04 Fmax= 6.34782e+02, atom= 2750\n", - "Step= 197, Dmax= 4.9e-02 nm, Epot= -5.91141e+04 Fmax= 2.81753e+02, atom= 2750\n", - "Step= 199, Dmax= 2.9e-02 nm, Epot= -5.91302e+04 Fmax= 1.71736e+02, atom= 2750\n", - "Step= 200, Dmax= 3.5e-02 nm, Epot= -5.91366e+04 Fmax= 4.23679e+02, atom= 1037\n", - "Step= 201, Dmax= 4.2e-02 nm, Epot= -5.91595e+04 Fmax= 3.24522e+02, atom= 1037\n", - "Step= 203, Dmax= 2.5e-02 nm, Epot= -5.91755e+04 Fmax= 1.34946e+02, atom= 2750\n", - "Step= 204, Dmax= 3.1e-02 nm, Epot= -5.91877e+04 Fmax= 4.69017e+02, atom= 2750\n", - "Step= 205, Dmax= 3.7e-02 nm, Epot= -5.92069e+04 Fmax= 2.09146e+02, atom= 2750\n", - "Step= 206, Dmax= 4.4e-02 nm, Epot= -5.92081e+04 Fmax= 6.84871e+02, atom= 2750\n", - "Step= 207, Dmax= 5.3e-02 nm, Epot= -5.92339e+04 Fmax= 2.91752e+02, atom= 2750\n", - "Step= 209, Dmax= 3.2e-02 nm, Epot= -5.92494e+04 Fmax= 1.91073e+02, atom= 1037\n", - "Step= 210, Dmax= 3.8e-02 nm, Epot= -5.92536e+04 Fmax= 4.45564e+02, atom= 1037\n", - "Step= 211, Dmax= 4.6e-02 nm, Epot= -5.92755e+04 Fmax= 3.48115e+02, atom= 1037\n", - "Step= 213, Dmax= 2.7e-02 nm, Epot= -5.92914e+04 Fmax= 1.36146e+02, atom= 2750\n", - "Step= 214, Dmax= 3.3e-02 nm, Epot= -5.93009e+04 Fmax= 5.12191e+02, atom= 2750\n", - "Step= 215, Dmax= 3.9e-02 nm, Epot= -5.93214e+04 Fmax= 2.14140e+02, atom= 2750\n", - "Step= 217, Dmax= 2.4e-02 nm, Epot= -5.93342e+04 Fmax= 1.60744e+02, atom= 1037\n", - "Step= 218, Dmax= 2.8e-02 nm, Epot= -5.93443e+04 Fmax= 3.17338e+02, atom= 1037\n", - "Step= 219, Dmax= 3.4e-02 nm, Epot= -5.93589e+04 Fmax= 2.73929e+02, atom= 1037\n", - "Step= 220, Dmax= 4.1e-02 nm, Epot= -5.93638e+04 Fmax= 4.06981e+02, atom= 1037\n", - "Step= 221, Dmax= 4.9e-02 nm, Epot= -5.93762e+04 Fmax= 4.42758e+02, atom= 1037\n", - "Step= 222, Dmax= 5.9e-02 nm, Epot= -5.93764e+04 Fmax= 5.38567e+02, atom= 1037\n", - "Step= 223, Dmax= 7.1e-02 nm, Epot= -5.93817e+04 Fmax= 6.85024e+02, atom= 1037\n", - "Step= 225, Dmax= 4.2e-02 nm, Epot= -5.94210e+04 Fmax= 1.13595e+02, atom= 2750\n", - "Step= 226, Dmax= 5.1e-02 nm, Epot= -5.94264e+04 Fmax= 1.12021e+03, atom= 2750\n", - "Step= 227, Dmax= 6.1e-02 nm, Epot= -5.94648e+04 Fmax= 2.13155e+02, atom= 2750\n", - "Step= 229, Dmax= 3.7e-02 nm, Epot= -5.94763e+04 Fmax= 3.40382e+02, atom= 2750\n", - "Step= 230, Dmax= 4.4e-02 nm, Epot= -5.94846e+04 Fmax= 3.72517e+02, atom= 2750\n", - "Step= 231, Dmax= 5.3e-02 nm, Epot= -5.94899e+04 Fmax= 5.17229e+02, atom= 2750\n", - "Step= 232, Dmax= 6.3e-02 nm, Epot= -5.94943e+04 Fmax= 5.04661e+02, atom= 2750\n", - "Step= 234, Dmax= 3.8e-02 nm, Epot= -5.95260e+04 Fmax= 1.10726e+02, atom= 1037\n", - "Step= 235, Dmax= 4.6e-02 nm, Epot= -5.95365e+04 Fmax= 5.90053e+02, atom= 1037\n", - "Step= 236, Dmax= 5.5e-02 nm, Epot= -5.95637e+04 Fmax= 3.74966e+02, atom= 1037\n", - "Step= 238, Dmax= 3.3e-02 nm, Epot= -5.95763e+04 Fmax= 1.82726e+02, atom= 1037\n", - "Step= 239, Dmax= 3.9e-02 nm, Epot= -5.95772e+04 Fmax= 5.49092e+02, atom= 1037\n", - "Step= 240, Dmax= 4.7e-02 nm, Epot= -5.95973e+04 Fmax= 2.75807e+02, atom= 2750\n", - "Step= 242, Dmax= 2.8e-02 nm, Epot= -5.96106e+04 Fmax= 1.84392e+02, atom= 1037\n", - "Step= 243, Dmax= 3.4e-02 nm, Epot= -5.96163e+04 Fmax= 3.79298e+02, atom= 1037\n", - "Step= 244, Dmax= 4.1e-02 nm, Epot= -5.96307e+04 Fmax= 3.13443e+02, atom= 1037\n", - "Step= 246, Dmax= 2.4e-02 nm, Epot= -5.96435e+04 Fmax= 1.07066e+02, atom= 1037\n", - "Step= 247, Dmax= 2.9e-02 nm, Epot= -5.96536e+04 Fmax= 4.31069e+02, atom= 1037\n", - "Step= 248, Dmax= 3.5e-02 nm, Epot= -5.96701e+04 Fmax= 1.86394e+02, atom= 2750\n", - "Step= 250, Dmax= 2.1e-02 nm, Epot= -5.96802e+04 Fmax= 1.64083e+02, atom= 1037\n", - "Step= 251, Dmax= 2.5e-02 nm, Epot= -5.96885e+04 Fmax= 2.59689e+02, atom= 1037\n", - "Step= 252, Dmax= 3.0e-02 nm, Epot= -5.96985e+04 Fmax= 2.61649e+02, atom= 1037\n", - "Step= 253, Dmax= 3.7e-02 nm, Epot= -5.97040e+04 Fmax= 3.45406e+02, atom= 1037\n", - "Step= 254, Dmax= 4.4e-02 nm, Epot= -5.97120e+04 Fmax= 4.06156e+02, atom= 1037\n", - "Step= 255, Dmax= 5.3e-02 nm, Epot= -5.97147e+04 Fmax= 4.66646e+02, atom= 1037\n", - "Step= 256, Dmax= 6.3e-02 nm, Epot= -5.97166e+04 Fmax= 6.15389e+02, atom= 1037\n", - "Step= 258, Dmax= 3.8e-02 nm, Epot= -5.97483e+04 Fmax= 8.18105e+01, atom= 2750\n", - "Step= 259, Dmax= 4.5e-02 nm, Epot= -5.97598e+04 Fmax= 9.54914e+02, atom= 2750\n", - "Step= 260, Dmax= 5.5e-02 nm, Epot= -5.97904e+04 Fmax= 1.91853e+02, atom= 2750\n", - "Step= 262, Dmax= 3.3e-02 nm, Epot= -5.97985e+04 Fmax= 3.15322e+02, atom= 2750\n", - "Step= 263, Dmax= 3.9e-02 nm, Epot= -5.98056e+04 Fmax= 3.21297e+02, atom= 2750\n", - "Step= 264, Dmax= 4.7e-02 nm, Epot= -5.98084e+04 Fmax= 4.68174e+02, atom= 2750\n", - "Step= 265, Dmax= 5.7e-02 nm, Epot= -5.98132e+04 Fmax= 4.44374e+02, atom= 2750\n", - "Step= 267, Dmax= 3.4e-02 nm, Epot= -5.98370e+04 Fmax= 1.04068e+02, atom= 1037\n", - "Step= 268, Dmax= 4.1e-02 nm, Epot= -5.98418e+04 Fmax= 5.35238e+02, atom= 1037\n", - "Step= 269, Dmax= 4.9e-02 nm, Epot= -5.98648e+04 Fmax= 2.99566e+02, atom= 1037\n", - "Step= 271, Dmax= 2.9e-02 nm, Epot= -5.98739e+04 Fmax= 1.89412e+02, atom= 1037\n", - "Step= 272, Dmax= 3.5e-02 nm, Epot= -5.98761e+04 Fmax= 4.27339e+02, atom= 1037\n", - "Step= 273, Dmax= 4.2e-02 nm, Epot= -5.98881e+04 Fmax= 2.85161e+02, atom= 1037\n", - "Step= 275, Dmax= 2.5e-02 nm, Epot= -5.98998e+04 Fmax= 1.31589e+02, atom= 1037\n", - "Step= 276, Dmax= 3.0e-02 nm, Epot= -5.99052e+04 Fmax= 3.66594e+02, atom= 1037\n", - "Step= 277, Dmax= 3.6e-02 nm, Epot= -5.99179e+04 Fmax= 2.45938e+02, atom= 1037\n", - "Step= 279, Dmax= 2.2e-02 nm, Epot= -5.99266e+04 Fmax= 1.22527e+02, atom= 1037\n", - "Step= 280, Dmax= 2.6e-02 nm, Epot= -5.99331e+04 Fmax= 3.36093e+02, atom= 1037\n", - "Step= 281, Dmax= 3.2e-02 nm, Epot= -5.99436e+04 Fmax= 1.97719e+02, atom= 1037\n", - "Step= 283, Dmax= 1.9e-02 nm, Epot= -5.99518e+04 Fmax= 1.17503e+02, atom= 1037\n", - "Step= 284, Dmax= 2.3e-02 nm, Epot= -5.99593e+04 Fmax= 2.56680e+02, atom= 1037\n", - "Step= 285, Dmax= 2.7e-02 nm, Epot= -5.99681e+04 Fmax= 2.03015e+02, atom= 1037\n", - "Step= 286, Dmax= 3.3e-02 nm, Epot= -5.99718e+04 Fmax= 3.34761e+02, atom= 1037\n", - "Step= 287, Dmax= 3.9e-02 nm, Epot= -5.99802e+04 Fmax= 3.27429e+02, atom= 1037\n", - "Step= 289, Dmax= 2.4e-02 nm, Epot= -5.99916e+04 Fmax= 7.51183e+01, atom= 1037\n", - "Step= 290, Dmax= 2.8e-02 nm, Epot= -6.00004e+04 Fmax= 4.44159e+02, atom= 1037\n", - "Step= 291, Dmax= 3.4e-02 nm, Epot= -6.00164e+04 Fmax= 1.52832e+02, atom= 2750\n", - "Step= 293, Dmax= 2.0e-02 nm, Epot= -6.00233e+04 Fmax= 1.84184e+02, atom= 1037\n", - "Step= 294, Dmax= 2.4e-02 nm, Epot= -6.00292e+04 Fmax= 2.23600e+02, atom= 1037\n", - "Step= 295, Dmax= 2.9e-02 nm, Epot= -6.00352e+04 Fmax= 2.76996e+02, atom= 1037\n", - "Step= 296, Dmax= 3.5e-02 nm, Epot= -6.00399e+04 Fmax= 3.08297e+02, atom= 1037\n", - "Step= 297, Dmax= 4.2e-02 nm, Epot= -6.00432e+04 Fmax= 4.13042e+02, atom= 1037\n", - "Step= 298, Dmax= 5.1e-02 nm, Epot= -6.00467e+04 Fmax= 4.27370e+02, atom= 1037\n", - "Step= 300, Dmax= 3.0e-02 nm, Epot= -6.00665e+04 Fmax= 6.86301e+01, atom= 1037\n", - "Step= 301, Dmax= 3.6e-02 nm, Epot= -6.00790e+04 Fmax= 4.94901e+02, atom= 1037\n", - "Step= 302, Dmax= 4.4e-02 nm, Epot= -6.00971e+04 Fmax= 2.47767e+02, atom= 1037\n", - "Step= 304, Dmax= 2.6e-02 nm, Epot= -6.01039e+04 Fmax= 1.85350e+02, atom= 1037\n", - "Step= 305, Dmax= 3.1e-02 nm, Epot= -6.01068e+04 Fmax= 3.56989e+02, atom= 1037\n", - "Step= 306, Dmax= 3.8e-02 nm, Epot= -6.01148e+04 Fmax= 2.75919e+02, atom= 1037\n", - "Step= 308, Dmax= 2.3e-02 nm, Epot= -6.01246e+04 Fmax= 9.78715e+01, atom= 1037\n", - "Step= 309, Dmax= 2.7e-02 nm, Epot= -6.01309e+04 Fmax= 3.46739e+02, atom= 1037\n", - "Step= 310, Dmax= 3.3e-02 nm, Epot= -6.01421e+04 Fmax= 1.98503e+02, atom= 1037\n", - "Step= 312, Dmax= 2.0e-02 nm, Epot= -6.01487e+04 Fmax= 1.28477e+02, atom= 1037\n", - "Step= 313, Dmax= 2.3e-02 nm, Epot= -6.01540e+04 Fmax= 2.75405e+02, atom= 1037\n", - "Step= 314, Dmax= 2.8e-02 nm, Epot= -6.01613e+04 Fmax= 1.98013e+02, atom= 1037\n", - "Step= 315, Dmax= 3.4e-02 nm, Epot= -6.01626e+04 Fmax= 3.86317e+02, atom= 1037\n", - "Step= 316, Dmax= 4.1e-02 nm, Epot= -6.01711e+04 Fmax= 2.95692e+02, atom= 1037\n", - "Step= 318, Dmax= 2.4e-02 nm, Epot= -6.01816e+04 Fmax= 1.05991e+02, atom= 1037\n", - "Step= 319, Dmax= 2.9e-02 nm, Epot= -6.01859e+04 Fmax= 3.70320e+02, atom= 1037\n", - "Step= 320, Dmax= 3.5e-02 nm, Epot= -6.01977e+04 Fmax= 2.15025e+02, atom= 1037\n", - "Step= 322, Dmax= 2.1e-02 nm, Epot= -6.02042e+04 Fmax= 1.36626e+02, atom= 1037\n", - "Step= 323, Dmax= 2.5e-02 nm, Epot= -6.02085e+04 Fmax= 2.97344e+02, atom= 1037\n", - "Step= 324, Dmax= 3.0e-02 nm, Epot= -6.02160e+04 Fmax= 2.11920e+02, atom= 1037\n", - "Step= 326, Dmax= 1.8e-02 nm, Epot= -6.02232e+04 Fmax= 9.05070e+01, atom= 1037\n", - "Step= 327, Dmax= 2.2e-02 nm, Epot= -6.02299e+04 Fmax= 2.67235e+02, atom= 1037\n", - "Step= 328, Dmax= 2.6e-02 nm, Epot= -6.02379e+04 Fmax= 1.71430e+02, atom= 1037\n", - "Step= 329, Dmax= 3.1e-02 nm, Epot= -6.02398e+04 Fmax= 3.43862e+02, atom= 1037\n", - "Step= 330, Dmax= 3.8e-02 nm, Epot= -6.02481e+04 Fmax= 2.87984e+02, atom= 1037\n", - "Step= 332, Dmax= 2.3e-02 nm, Epot= -6.02567e+04 Fmax= 9.48735e+01, atom= 1037\n", - "Step= 333, Dmax= 2.7e-02 nm, Epot= -6.02606e+04 Fmax= 3.83167e+02, atom= 1037\n", - "Step= 334, Dmax= 3.3e-02 nm, Epot= -6.02722e+04 Fmax= 1.74631e+02, atom= 1037\n", - "Step= 336, Dmax= 2.0e-02 nm, Epot= -6.02781e+04 Fmax= 1.53774e+02, atom= 1037\n", - "Step= 337, Dmax= 2.3e-02 nm, Epot= -6.02825e+04 Fmax= 2.35394e+02, atom= 1037\n", - "Step= 338, Dmax= 2.8e-02 nm, Epot= -6.02882e+04 Fmax= 2.40650e+02, atom= 1037\n", - "Step= 339, Dmax= 3.4e-02 nm, Epot= -6.02907e+04 Fmax= 3.19053e+02, atom= 1037\n", - "Step= 340, Dmax= 4.1e-02 nm, Epot= -6.02951e+04 Fmax= 3.67076e+02, atom= 1037\n", - "Step= 341, Dmax= 4.9e-02 nm, Epot= -6.02952e+04 Fmax= 4.37482e+02, atom= 1037\n", - "Step= 342, Dmax= 5.8e-02 nm, Epot= -6.02956e+04 Fmax= 5.51808e+02, atom= 1037\n", - "Step= 344, Dmax= 3.5e-02 nm, Epot= -6.03189e+04 Fmax= 6.47657e+01, atom= 2750\n", - "Step= 346, Dmax= 2.1e-02 nm, Epot= -6.03278e+04 Fmax= 2.65796e+02, atom= 1037\n", - "Step= 347, Dmax= 2.5e-02 nm, Epot= -6.03354e+04 Fmax= 1.68249e+02, atom= 1037\n", - "Step= 348, Dmax= 3.0e-02 nm, Epot= -6.03359e+04 Fmax= 3.57357e+02, atom= 1037\n", - "Step= 349, Dmax= 3.6e-02 nm, Epot= -6.03444e+04 Fmax= 2.56839e+02, atom= 1037\n", - "Step= 351, Dmax= 2.2e-02 nm, Epot= -6.03533e+04 Fmax= 1.03634e+02, atom= 1037\n", - "Step= 352, Dmax= 2.6e-02 nm, Epot= -6.03569e+04 Fmax= 3.24418e+02, atom= 1037\n", - "Step= 353, Dmax= 3.1e-02 nm, Epot= -6.03665e+04 Fmax= 1.99515e+02, atom= 1037\n", - "Step= 355, Dmax= 1.9e-02 nm, Epot= -6.03724e+04 Fmax= 1.16216e+02, atom= 1037\n", - "Step= 356, Dmax= 2.3e-02 nm, Epot= -6.03766e+04 Fmax= 2.72102e+02, atom= 1037\n", - "Step= 357, Dmax= 2.7e-02 nm, Epot= -6.03834e+04 Fmax= 1.84755e+02, atom= 1037\n", - "Step= 358, Dmax= 3.3e-02 nm, Epot= -6.03837e+04 Fmax= 3.76645e+02, atom= 1037\n", - "Step= 359, Dmax= 3.9e-02 nm, Epot= -6.03916e+04 Fmax= 2.81100e+02, atom= 1037\n", - "Step= 361, Dmax= 2.3e-02 nm, Epot= -6.04007e+04 Fmax= 1.05848e+02, atom= 1037\n", - "Step= 362, Dmax= 2.8e-02 nm, Epot= -6.04037e+04 Fmax= 3.52774e+02, atom= 1037\n", - "Step= 363, Dmax= 3.4e-02 nm, Epot= -6.04139e+04 Fmax= 2.08901e+02, atom= 1037\n", - "Step= 365, Dmax= 2.0e-02 nm, Epot= -6.04196e+04 Fmax= 1.29971e+02, atom= 1037\n", - "Step= 366, Dmax= 2.4e-02 nm, Epot= -6.04232e+04 Fmax= 2.86343e+02, atom= 1037\n", - "Step= 367, Dmax= 2.9e-02 nm, Epot= -6.04299e+04 Fmax= 2.03936e+02, atom= 1037\n", - "Step= 369, Dmax= 1.7e-02 nm, Epot= -6.04360e+04 Fmax= 8.72055e+01, atom= 1037\n", - "Step= 370, Dmax= 2.1e-02 nm, Epot= -6.04418e+04 Fmax= 2.56841e+02, atom= 1037\n", - "Step= 371, Dmax= 2.5e-02 nm, Epot= -6.04488e+04 Fmax= 1.64364e+02, atom= 1037\n", - "Step= 372, Dmax= 3.0e-02 nm, Epot= -6.04502e+04 Fmax= 3.31834e+02, atom= 1037\n", - "Step= 373, Dmax= 3.6e-02 nm, Epot= -6.04576e+04 Fmax= 2.75539e+02, atom= 1037\n", - "Step= 375, Dmax= 2.2e-02 nm, Epot= -6.04652e+04 Fmax= 9.25214e+01, atom= 1037\n", - "Step= 376, Dmax= 2.6e-02 nm, Epot= -6.04683e+04 Fmax= 3.64517e+02, atom= 1037\n", - "Step= 377, Dmax= 3.1e-02 nm, Epot= -6.04785e+04 Fmax= 1.71353e+02, atom= 1037\n", - "Step= 379, Dmax= 1.9e-02 nm, Epot= -6.04837e+04 Fmax= 1.44810e+02, atom= 1037\n", - "Step= 380, Dmax= 2.3e-02 nm, Epot= -6.04875e+04 Fmax= 2.28991e+02, atom= 1037\n", - "Step= 381, Dmax= 2.7e-02 nm, Epot= -6.04926e+04 Fmax= 2.27742e+02, atom= 1037\n", - "Step= 382, Dmax= 3.2e-02 nm, Epot= -6.04946e+04 Fmax= 3.10242e+02, atom= 1037\n", - "Step= 383, Dmax= 3.9e-02 nm, Epot= -6.04986e+04 Fmax= 3.48585e+02, atom= 1037\n", - "Step= 385, Dmax= 2.3e-02 nm, Epot= -6.05092e+04 Fmax= 5.26484e+01, atom= 1037\n", - "Step= 386, Dmax= 2.8e-02 nm, Epot= -6.05155e+04 Fmax= 4.62501e+02, atom= 1037\n", - "Step= 387, Dmax= 3.4e-02 nm, Epot= -6.05316e+04 Fmax= 1.34614e+02, atom= 1037\n", - "Step= 389, Dmax= 2.0e-02 nm, Epot= -6.05356e+04 Fmax= 2.10017e+02, atom= 1037\n", - "Step= 390, Dmax= 2.4e-02 nm, Epot= -6.05402e+04 Fmax= 1.97335e+02, atom= 1037\n", - "Step= 391, Dmax= 2.9e-02 nm, Epot= -6.05424e+04 Fmax= 3.00593e+02, atom= 1037\n", - "Step= 392, Dmax= 3.5e-02 nm, Epot= -6.05469e+04 Fmax= 2.84566e+02, atom= 1037\n", - "Step= 394, Dmax= 2.1e-02 nm, Epot= -6.05561e+04 Fmax= 6.08198e+01, atom= 1037\n", - "Step= 395, Dmax= 2.5e-02 nm, Epot= -6.05637e+04 Fmax= 3.46049e+02, atom= 1037\n", - "Step= 396, Dmax= 3.0e-02 nm, Epot= -6.05739e+04 Fmax= 1.55490e+02, atom= 1037\n", - "Step= 398, Dmax= 1.8e-02 nm, Epot= -6.05785e+04 Fmax= 1.45502e+02, atom= 1037\n", - "Step= 399, Dmax= 2.2e-02 nm, Epot= -6.05822e+04 Fmax= 2.23874e+02, atom= 1037\n", - "Step= 400, Dmax= 2.6e-02 nm, Epot= -6.05867e+04 Fmax= 2.11393e+02, atom= 1037\n", - "Step= 401, Dmax= 3.1e-02 nm, Epot= -6.05885e+04 Fmax= 3.21945e+02, atom= 1037\n", - "Step= 402, Dmax= 3.8e-02 nm, Epot= -6.05929e+04 Fmax= 3.04826e+02, atom= 1037\n", - "Step= 404, Dmax= 2.3e-02 nm, Epot= -6.06024e+04 Fmax= 6.54186e+01, atom= 1037\n", - "Step= 405, Dmax= 2.7e-02 nm, Epot= -6.06084e+04 Fmax= 3.72286e+02, atom= 1037\n", - "Step= 406, Dmax= 3.2e-02 nm, Epot= -6.06196e+04 Fmax= 1.65258e+02, atom= 1037\n", - "Step= 408, Dmax= 1.9e-02 nm, Epot= -6.06240e+04 Fmax= 1.58314e+02, atom= 1037\n", - "Step= 409, Dmax= 2.3e-02 nm, Epot= -6.06274e+04 Fmax= 2.38066e+02, atom= 1037\n", - "Step= 410, Dmax= 2.8e-02 nm, Epot= -6.06317e+04 Fmax= 2.29244e+02, atom= 1037\n", - "Step= 411, Dmax= 3.4e-02 nm, Epot= -6.06331e+04 Fmax= 3.43271e+02, atom= 1037\n", - "Step= 412, Dmax= 4.0e-02 nm, Epot= -6.06371e+04 Fmax= 3.29533e+02, atom= 1037\n", - "Step= 414, Dmax= 2.4e-02 nm, Epot= -6.06478e+04 Fmax= 6.72159e+01, atom= 1037\n", - "Step= 415, Dmax= 2.9e-02 nm, Epot= -6.06522e+04 Fmax= 4.02576e+02, atom= 1037\n", - "Step= 416, Dmax= 3.5e-02 nm, Epot= -6.06652e+04 Fmax= 1.74136e+02, atom= 1037\n", - "Step= 418, Dmax= 2.1e-02 nm, Epot= -6.06694e+04 Fmax= 1.73671e+02, atom= 1037\n", - "Step= 419, Dmax= 2.5e-02 nm, Epot= -6.06725e+04 Fmax= 2.51593e+02, atom= 1037\n", - "Step= 420, Dmax= 3.0e-02 nm, Epot= -6.06764e+04 Fmax= 2.50038e+02, atom= 1037\n", - "Step= 421, Dmax= 3.6e-02 nm, Epot= -6.06770e+04 Fmax= 3.64277e+02, atom= 1037\n", - "Step= 422, Dmax= 4.3e-02 nm, Epot= -6.06804e+04 Fmax= 3.57519e+02, atom= 1037\n", - "Step= 424, Dmax= 2.6e-02 nm, Epot= -6.06932e+04 Fmax= 6.74370e+01, atom= 1037\n", - "Step= 425, Dmax= 3.1e-02 nm, Epot= -6.06943e+04 Fmax= 4.36958e+02, atom= 1037\n", - "Step= 426, Dmax= 3.7e-02 nm, Epot= -6.07107e+04 Fmax= 1.81910e+02, atom= 1037\n", - "Step= 428, Dmax= 2.2e-02 nm, Epot= -6.07146e+04 Fmax= 1.91709e+02, atom= 1037\n", - "Step= 429, Dmax= 2.7e-02 nm, Epot= -6.07168e+04 Fmax= 2.64640e+02, atom= 1037\n", - "Step= 430, Dmax= 3.2e-02 nm, Epot= -6.07201e+04 Fmax= 2.73523e+02, atom= 1037\n", - "Step= 432, Dmax= 1.9e-02 nm, Epot= -6.07298e+04 Fmax= 4.56656e+01, atom= 1037\n", - "Step= 433, Dmax= 2.3e-02 nm, Epot= -6.07352e+04 Fmax= 3.31970e+02, atom= 1037\n", - "Step= 434, Dmax= 2.8e-02 nm, Epot= -6.07491e+04 Fmax= 1.31192e+02, atom= 1037\n", - "Step= 436, Dmax= 1.7e-02 nm, Epot= -6.07529e+04 Fmax= 1.47563e+02, atom= 1037\n", - "Step= 437, Dmax= 2.0e-02 nm, Epot= -6.07555e+04 Fmax= 1.93043e+02, atom= 1037\n", - "Step= 438, Dmax= 2.4e-02 nm, Epot= -6.07585e+04 Fmax= 2.08789e+02, atom= 1037\n", - "Step= 440, Dmax= 1.4e-02 nm, Epot= -6.07676e+04 Fmax= 3.43850e+01, atom= 1223\n", - "Step= 441, Dmax= 1.7e-02 nm, Epot= -6.07744e+04 Fmax= 2.64587e+02, atom= 1223\n", - "Step= 442, Dmax= 2.1e-02 nm, Epot= -6.07872e+04 Fmax= 1.03972e+02, atom= 1223\n", - "Step= 444, Dmax= 1.3e-02 nm, Epot= -6.07913e+04 Fmax= 1.04103e+02, atom= 1223\n", - "Step= 445, Dmax= 1.5e-02 nm, Epot= -6.07947e+04 Fmax= 1.53758e+02, atom= 1223\n", - "Step= 446, Dmax= 1.8e-02 nm, Epot= -6.07989e+04 Fmax= 1.50513e+02, atom= 1223\n", - "Step= 447, Dmax= 2.2e-02 nm, Epot= -6.08002e+04 Fmax= 2.19039e+02, atom= 1223\n", - "Step= 448, Dmax= 2.6e-02 nm, Epot= -6.08041e+04 Fmax= 2.22060e+02, atom= 1223\n", - "Step= 450, Dmax= 1.6e-02 nm, Epot= -6.08135e+04 Fmax= 4.75881e+01, atom= 1223\n", - "Step= 451, Dmax= 1.9e-02 nm, Epot= -6.08187e+04 Fmax= 2.76175e+02, atom= 1223\n", - "Step= 452, Dmax= 2.2e-02 nm, Epot= -6.08289e+04 Fmax= 1.20156e+02, atom= 1223\n", - "Step= 454, Dmax= 1.3e-02 nm, Epot= -6.08331e+04 Fmax= 1.02000e+02, atom= 1223\n", - "Step= 455, Dmax= 1.6e-02 nm, Epot= -6.08363e+04 Fmax= 1.75351e+02, atom= 1223\n", - "Step= 456, Dmax= 1.9e-02 nm, Epot= -6.08409e+04 Fmax= 1.50898e+02, atom= 1223\n", - "Step= 457, Dmax= 2.3e-02 nm, Epot= -6.08416e+04 Fmax= 2.46299e+02, atom= 1223\n", - "Step= 458, Dmax= 2.8e-02 nm, Epot= -6.08464e+04 Fmax= 2.26878e+02, atom= 1223\n", - "Step= 460, Dmax= 1.7e-02 nm, Epot= -6.08549e+04 Fmax= 6.13702e+01, atom= 1223\n", - "Step= 461, Dmax= 2.0e-02 nm, Epot= -6.08577e+04 Fmax= 2.86679e+02, atom= 1223\n", - "Step= 462, Dmax= 2.4e-02 nm, Epot= -6.08675e+04 Fmax= 1.36801e+02, atom= 1223\n", - "Step= 464, Dmax= 1.4e-02 nm, Epot= -6.08718e+04 Fmax= 1.01521e+02, atom= 1223\n", - "Step= 465, Dmax= 1.7e-02 nm, Epot= -6.08744e+04 Fmax= 1.97236e+02, atom= 1223\n", - "Step= 466, Dmax= 2.1e-02 nm, Epot= -6.08796e+04 Fmax= 1.53329e+02, atom= 1223\n", - "Step= 468, Dmax= 1.3e-02 nm, Epot= -6.08847e+04 Fmax= 6.19772e+01, atom= 1223\n", - "Step= 469, Dmax= 1.5e-02 nm, Epot= -6.08891e+04 Fmax= 1.90634e+02, atom= 1223\n", - "Step= 470, Dmax= 1.8e-02 nm, Epot= -6.08948e+04 Fmax= 1.21095e+02, atom= 1223\n", - "Step= 471, Dmax= 2.2e-02 nm, Epot= -6.08957e+04 Fmax= 2.47276e+02, atom= 1223\n", - "Step= 472, Dmax= 2.6e-02 nm, Epot= -6.09016e+04 Fmax= 1.96336e+02, atom= 1223\n", - "Step= 474, Dmax= 1.6e-02 nm, Epot= -6.09080e+04 Fmax= 6.02448e+01, atom= 1223\n", - "Step= 475, Dmax= 1.9e-02 nm, Epot= -6.09096e+04 Fmax= 2.75479e+02, atom= 1223\n", - "Step= 476, Dmax= 2.2e-02 nm, Epot= -6.09199e+04 Fmax= 1.08913e+02, atom= 1223\n", - "Step= 478, Dmax= 1.3e-02 nm, Epot= -6.09237e+04 Fmax= 1.19632e+02, atom= 1223\n", - "Step= 479, Dmax= 1.6e-02 nm, Epot= -6.09268e+04 Fmax= 1.52513e+02, atom= 1223\n", - "Step= 480, Dmax= 1.9e-02 nm, Epot= -6.09299e+04 Fmax= 1.80940e+02, atom= 1223\n", - "Step= 481, Dmax= 2.3e-02 nm, Epot= -6.09323e+04 Fmax= 2.13340e+02, atom= 1223\n", - "Step= 482, Dmax= 2.8e-02 nm, Epot= -6.09336e+04 Fmax= 2.63215e+02, atom= 1223\n", - "Step= 483, Dmax= 3.3e-02 nm, Epot= -6.09343e+04 Fmax= 3.06582e+02, atom= 1223\n", - "Step= 485, Dmax= 2.0e-02 nm, Epot= -6.09489e+04 Fmax= 4.04548e+01, atom= 1223\n", - "Step= 486, Dmax= 2.4e-02 nm, Epot= -6.09537e+04 Fmax= 3.76858e+02, atom= 1223\n", - "Step= 487, Dmax= 2.9e-02 nm, Epot= -6.09692e+04 Fmax= 1.55120e+02, atom= 1223\n", - "Step= 489, Dmax= 1.7e-02 nm, Epot= -6.09732e+04 Fmax= 1.25488e+02, atom= 1223\n", - "Step= 490, Dmax= 2.1e-02 nm, Epot= -6.09748e+04 Fmax= 2.29167e+02, atom= 1223\n", - "Step= 491, Dmax= 2.5e-02 nm, Epot= -6.09798e+04 Fmax= 1.88647e+02, atom= 1223\n", - "Step= 493, Dmax= 1.5e-02 nm, Epot= -6.09860e+04 Fmax= 6.73851e+01, atom= 1223\n", - "Step= 494, Dmax= 1.8e-02 nm, Epot= -6.09887e+04 Fmax= 2.36720e+02, atom= 1223\n", - "Step= 495, Dmax= 2.2e-02 nm, Epot= -6.09961e+04 Fmax= 1.36557e+02, atom= 1223\n", - "Step= 497, Dmax= 1.3e-02 nm, Epot= -6.10005e+04 Fmax= 7.65016e+01, atom= 1223\n", - "Step= 498, Dmax= 1.6e-02 nm, Epot= -6.10031e+04 Fmax= 1.94286e+02, atom= 1223\n", - "Step= 499, Dmax= 1.9e-02 nm, Epot= -6.10091e+04 Fmax= 1.19070e+02, atom= 1223\n", - "Step= 501, Dmax= 1.1e-02 nm, Epot= -6.10134e+04 Fmax= 7.30174e+01, atom= 1223\n", - "Step= 502, Dmax= 1.3e-02 nm, Epot= -6.10168e+04 Fmax= 1.51189e+02, atom= 1223\n", - "Step= 503, Dmax= 1.6e-02 nm, Epot= -6.10214e+04 Fmax= 1.26629e+02, atom= 1223\n", - "Step= 504, Dmax= 1.9e-02 nm, Epot= -6.10226e+04 Fmax= 1.99469e+02, atom= 1223\n", - "Step= 505, Dmax= 2.3e-02 nm, Epot= -6.10264e+04 Fmax= 1.97282e+02, atom= 1223\n", - "Step= 507, Dmax= 1.4e-02 nm, Epot= -6.10345e+04 Fmax= 3.68117e+01, atom= 2326\n", - "Step= 508, Dmax= 1.7e-02 nm, Epot= -6.10375e+04 Fmax= 2.67975e+02, atom= 1223\n", - "Step= 509, Dmax= 2.0e-02 nm, Epot= -6.10507e+04 Fmax= 8.53279e+01, atom= 1223\n", - "Step= 511, Dmax= 1.2e-02 nm, Epot= -6.10542e+04 Fmax= 1.17067e+02, atom= 1223\n", - "Step= 512, Dmax= 1.4e-02 nm, Epot= -6.10576e+04 Fmax= 1.24958e+02, atom= 1223\n", - "Step= 513, Dmax= 1.7e-02 nm, Epot= -6.10595e+04 Fmax= 1.74918e+02, atom= 1223\n", - "Step= 514, Dmax= 2.1e-02 nm, Epot= -6.10629e+04 Fmax= 1.76175e+02, atom= 1223\n", - "Step= 516, Dmax= 1.2e-02 nm, Epot= -6.10707e+04 Fmax= 3.64384e+01, atom= 1223\n", - "Step= 517, Dmax= 1.5e-02 nm, Epot= -6.10747e+04 Fmax= 2.13923e+02, atom= 1223\n", - "Step= 518, Dmax= 1.8e-02 nm, Epot= -6.10846e+04 Fmax= 1.01816e+02, atom= 1223\n", - "Step= 520, Dmax= 1.1e-02 nm, Epot= -6.10887e+04 Fmax= 8.20037e+01, atom= 3536\n", - "Step= 521, Dmax= 1.3e-02 nm, Epot= -6.10910e+04 Fmax= 1.41798e+02, atom= 3536\n", - "Step= 522, Dmax= 1.6e-02 nm, Epot= -6.10953e+04 Fmax= 1.25890e+02, atom= 3536\n", - "Step= 523, Dmax= 1.9e-02 nm, Epot= -6.10957e+04 Fmax= 1.95616e+02, atom= 3536\n", - "Step= 524, Dmax= 2.2e-02 nm, Epot= -6.10998e+04 Fmax= 1.90703e+02, atom= 3536\n", - "Step= 526, Dmax= 1.3e-02 nm, Epot= -6.11084e+04 Fmax= 4.56537e+01, atom= 3536\n", - "Step= 527, Dmax= 1.6e-02 nm, Epot= -6.11114e+04 Fmax= 2.35867e+02, atom= 3536\n", - "Step= 528, Dmax= 1.9e-02 nm, Epot= -6.11206e+04 Fmax= 1.05585e+02, atom= 3536\n", - "Step= 530, Dmax= 1.2e-02 nm, Epot= -6.11243e+04 Fmax= 9.42027e+01, atom= 3536\n", - "Step= 531, Dmax= 1.4e-02 nm, Epot= -6.11271e+04 Fmax= 1.46164e+02, atom= 3536\n", - "Step= 532, Dmax= 1.7e-02 nm, Epot= -6.11308e+04 Fmax= 1.41635e+02, atom= 3536\n", - "Step= 533, Dmax= 2.0e-02 nm, Epot= -6.11321e+04 Fmax= 2.03785e+02, atom= 3536\n", - "Step= 534, Dmax= 2.4e-02 nm, Epot= -6.11353e+04 Fmax= 2.11627e+02, atom= 3536\n", - "Step= 536, Dmax= 1.4e-02 nm, Epot= -6.11433e+04 Fmax= 4.28999e+01, atom= 3536\n", - "Step= 537, Dmax= 1.7e-02 nm, Epot= -6.11476e+04 Fmax= 2.60986e+02, atom= 3536\n", - "Step= 538, Dmax= 2.1e-02 nm, Epot= -6.11565e+04 Fmax= 1.08001e+02, atom= 3536\n", - "Step= 540, Dmax= 1.2e-02 nm, Epot= -6.11600e+04 Fmax= 1.07247e+02, atom= 3536\n", - "Step= 541, Dmax= 1.5e-02 nm, Epot= -6.11628e+04 Fmax= 1.50989e+02, atom= 3536\n", - "Step= 542, Dmax= 1.8e-02 nm, Epot= -6.11661e+04 Fmax= 1.58614e+02, atom= 3536\n", - "Step= 543, Dmax= 2.2e-02 nm, Epot= -6.11676e+04 Fmax= 2.12372e+02, atom= 3536\n", - "Step= 544, Dmax= 2.6e-02 nm, Epot= -6.11702e+04 Fmax= 2.34395e+02, atom= 3536\n", - "Step= 546, Dmax= 1.5e-02 nm, Epot= -6.11784e+04 Fmax= 3.97968e+01, atom= 3536\n", - "Step= 547, Dmax= 1.9e-02 nm, Epot= -6.11834e+04 Fmax= 2.88808e+02, atom= 3536\n", - "Step= 548, Dmax= 2.2e-02 nm, Epot= -6.11931e+04 Fmax= 1.10823e+02, atom= 3536\n", - "Step= 550, Dmax= 1.3e-02 nm, Epot= -6.11964e+04 Fmax= 1.21323e+02, atom= 3536\n", - "Step= 551, Dmax= 1.6e-02 nm, Epot= -6.11991e+04 Fmax= 1.56086e+02, atom= 3536\n", - "Step= 552, Dmax= 1.9e-02 nm, Epot= -6.12021e+04 Fmax= 1.77007e+02, atom= 3536\n", - "Step= 553, Dmax= 2.3e-02 nm, Epot= -6.12037e+04 Fmax= 2.21460e+02, atom= 3536\n", - "Step= 554, Dmax= 2.8e-02 nm, Epot= -6.12055e+04 Fmax= 2.59053e+02, atom= 3536\n", - "Step= 556, Dmax= 1.7e-02 nm, Epot= -6.12147e+04 Fmax= 3.63356e+01, atom= 3536\n", - "Step= 557, Dmax= 2.0e-02 nm, Epot= -6.12201e+04 Fmax= 3.20579e+02, atom= 3536\n", - "Step= 558, Dmax= 2.4e-02 nm, Epot= -6.12315e+04 Fmax= 1.14052e+02, atom= 3536\n", - "Step= 560, Dmax= 1.4e-02 nm, Epot= -6.12346e+04 Fmax= 1.36861e+02, atom= 3536\n", - "Step= 561, Dmax= 1.7e-02 nm, Epot= -6.12374e+04 Fmax= 1.61623e+02, atom= 3536\n", - "Step= 562, Dmax= 2.1e-02 nm, Epot= -6.12398e+04 Fmax= 1.96946e+02, atom= 3536\n", - "Step= 563, Dmax= 2.5e-02 nm, Epot= -6.12415e+04 Fmax= 2.30953e+02, atom= 3536\n", - "Step= 564, Dmax= 3.0e-02 nm, Epot= -6.12423e+04 Fmax= 2.85884e+02, atom= 3536\n", - "Step= 566, Dmax= 1.8e-02 nm, Epot= -6.12531e+04 Fmax= 3.24288e+01, atom= 3536\n", - "Step= 567, Dmax= 2.1e-02 nm, Epot= -6.12590e+04 Fmax= 3.56015e+02, atom= 3536\n", - "Step= 568, Dmax= 2.6e-02 nm, Epot= -6.12726e+04 Fmax= 1.30569e+02, atom= 3535\n", - "Step= 570, Dmax= 1.5e-02 nm, Epot= -6.12759e+04 Fmax= 1.28331e+02, atom= 3536\n", - "Step= 571, Dmax= 1.9e-02 nm, Epot= -6.12777e+04 Fmax= 1.91110e+02, atom= 3536\n", - "Step= 572, Dmax= 2.2e-02 nm, Epot= -6.12810e+04 Fmax= 1.93296e+02, atom= 3536\n", - "Step= 574, Dmax= 1.3e-02 nm, Epot= -6.12870e+04 Fmax= 4.14069e+01, atom= 3536\n", - "Step= 575, Dmax= 1.6e-02 nm, Epot= -6.12918e+04 Fmax= 2.40806e+02, atom= 3536\n", - "Step= 576, Dmax= 1.9e-02 nm, Epot= -6.12992e+04 Fmax= 9.95260e+01, atom= 3536\n", - "Step= 578, Dmax= 1.2e-02 nm, Epot= -6.13025e+04 Fmax= 1.00033e+02, atom= 3536\n", - "Step= 579, Dmax= 1.4e-02 nm, Epot= -6.13053e+04 Fmax= 1.38688e+02, atom= 3536\n", - "Step= 580, Dmax= 1.7e-02 nm, Epot= -6.13084e+04 Fmax= 1.48428e+02, atom= 3536\n", - "Step= 581, Dmax= 2.0e-02 nm, Epot= -6.13101e+04 Fmax= 1.94908e+02, atom= 3536\n", - "Step= 582, Dmax= 2.4e-02 nm, Epot= -6.13125e+04 Fmax= 2.19067e+02, atom= 3536\n", - "Step= 584, Dmax= 1.4e-02 nm, Epot= -6.13201e+04 Fmax= 3.48821e+01, atom= 3536\n", - "Step= 585, Dmax= 1.7e-02 nm, Epot= -6.13257e+04 Fmax= 2.71266e+02, atom= 3536\n", - "Step= 586, Dmax= 2.1e-02 nm, Epot= -6.13351e+04 Fmax= 1.01484e+02, atom= 3535\n", - "Step= 588, Dmax= 1.2e-02 nm, Epot= -6.13383e+04 Fmax= 1.12499e+02, atom= 3536\n", - "Step= 589, Dmax= 1.5e-02 nm, Epot= -6.13410e+04 Fmax= 1.44481e+02, atom= 3536\n", - "Step= 590, Dmax= 1.8e-02 nm, Epot= -6.13438e+04 Fmax= 1.64689e+02, atom= 3536\n", - "Step= 591, Dmax= 2.1e-02 nm, Epot= -6.13454e+04 Fmax= 2.04446e+02, atom= 3536\n", - "Step= 592, Dmax= 2.6e-02 nm, Epot= -6.13470e+04 Fmax= 2.40872e+02, atom= 3536\n", - "Step= 594, Dmax= 1.5e-02 nm, Epot= -6.13561e+04 Fmax= 3.26409e+01, atom= 3536\n", - "Step= 595, Dmax= 1.9e-02 nm, Epot= -6.13617e+04 Fmax= 2.99428e+02, atom= 3536\n", - "Step= 596, Dmax= 2.2e-02 nm, Epot= -6.13730e+04 Fmax= 1.16821e+02, atom= 3535\n", - "Step= 598, Dmax= 1.3e-02 nm, Epot= -6.13765e+04 Fmax= 1.02805e+02, atom= 3536\n", - "Step= 599, Dmax= 1.6e-02 nm, Epot= -6.13782e+04 Fmax= 1.72226e+02, atom= 3536\n", - "Step= 600, Dmax= 1.9e-02 nm, Epot= -6.13820e+04 Fmax= 1.59228e+02, atom= 3536\n", - "Step= 602, Dmax= 1.2e-02 nm, Epot= -6.13872e+04 Fmax= 4.27717e+01, atom= 3536\n", - "Step= 603, Dmax= 1.4e-02 nm, Epot= -6.13915e+04 Fmax= 1.99919e+02, atom= 3536\n", - "Step= 604, Dmax= 1.7e-02 nm, Epot= -6.13979e+04 Fmax= 9.18379e+01, atom= 3536\n", - "Step= 606, Dmax= 1.0e-02 nm, Epot= -6.14012e+04 Fmax= 8.02773e+01, atom= 3536\n", - "Step= 607, Dmax= 1.2e-02 nm, Epot= -6.14041e+04 Fmax= 1.25358e+02, atom= 3536\n", - "Step= 608, Dmax= 1.4e-02 nm, Epot= -6.14075e+04 Fmax= 1.22421e+02, atom= 3536\n", - "Step= 609, Dmax= 1.7e-02 nm, Epot= -6.14092e+04 Fmax= 1.76739e+02, atom= 1040\n", - "Step= 610, Dmax= 2.1e-02 nm, Epot= -6.14124e+04 Fmax= 1.79814e+02, atom= 1040\n", - "Step= 612, Dmax= 1.2e-02 nm, Epot= -6.14186e+04 Fmax= 3.79408e+01, atom= 3536\n", - "Step= 613, Dmax= 1.5e-02 nm, Epot= -6.14233e+04 Fmax= 2.24755e+02, atom= 3536\n", - "Step= 614, Dmax= 1.8e-02 nm, Epot= -6.14311e+04 Fmax= 9.76453e+01, atom= 3535\n", - "Step= 616, Dmax= 1.1e-02 nm, Epot= -6.14345e+04 Fmax= 8.28804e+01, atom= 3536\n", - "Step= 617, Dmax= 1.3e-02 nm, Epot= -6.14371e+04 Fmax= 1.39041e+02, atom= 1040\n", - "Step= 618, Dmax= 1.5e-02 nm, Epot= -6.14408e+04 Fmax= 1.27000e+02, atom= 1040\n", - "Step= 619, Dmax= 1.8e-02 nm, Epot= -6.14418e+04 Fmax= 1.95549e+02, atom= 1040\n", - "Step= 620, Dmax= 2.2e-02 nm, Epot= -6.14455e+04 Fmax= 1.87765e+02, atom= 1040\n", - "Step= 622, Dmax= 1.3e-02 nm, Epot= -6.14524e+04 Fmax= 4.56862e+01, atom= 3536\n", - "Step= 623, Dmax= 1.6e-02 nm, Epot= -6.14549e+04 Fmax= 2.36901e+02, atom= 3536\n", - "Step= 624, Dmax= 1.9e-02 nm, Epot= -6.14635e+04 Fmax= 1.11614e+02, atom= 3535\n", - "Step= 626, Dmax= 1.2e-02 nm, Epot= -6.14672e+04 Fmax= 8.07026e+01, atom= 3536\n", - "Step= 627, Dmax= 1.4e-02 nm, Epot= -6.14694e+04 Fmax= 1.59835e+02, atom= 3535\n", - "Step= 628, Dmax= 1.7e-02 nm, Epot= -6.14738e+04 Fmax= 1.25099e+02, atom= 1040\n", - "Step= 630, Dmax= 9.9e-03 nm, Epot= -6.14782e+04 Fmax= 4.88771e+01, atom= 1040\n", - "Step= 631, Dmax= 1.2e-02 nm, Epot= -6.14820e+04 Fmax= 1.57882e+02, atom= 1040\n", - "Step= 632, Dmax= 1.4e-02 nm, Epot= -6.14870e+04 Fmax= 9.52265e+01, atom= 3535\n", - "Step= 633, Dmax= 1.7e-02 nm, Epot= -6.14876e+04 Fmax= 2.02487e+02, atom= 3535\n", - "Step= 634, Dmax= 2.1e-02 nm, Epot= -6.14928e+04 Fmax= 1.59548e+02, atom= 3535\n", - "Step= 636, Dmax= 1.2e-02 nm, Epot= -6.14985e+04 Fmax= 5.32573e+01, atom= 1040\n", - "Step= 637, Dmax= 1.5e-02 nm, Epot= -6.15012e+04 Fmax= 2.01872e+02, atom= 1040\n", - "Step= 638, Dmax= 1.8e-02 nm, Epot= -6.15081e+04 Fmax= 1.09783e+02, atom= 3535\n", - "Step= 640, Dmax= 1.1e-02 nm, Epot= -6.15119e+04 Fmax= 7.39377e+01, atom= 3535\n", - "Step= 641, Dmax= 1.3e-02 nm, Epot= -6.15145e+04 Fmax= 1.46850e+02, atom= 3535\n", - "Step= 642, Dmax= 1.5e-02 nm, Epot= -6.15186e+04 Fmax= 1.24426e+02, atom= 3535\n", - "Step= 643, Dmax= 1.8e-02 nm, Epot= -6.15197e+04 Fmax= 1.94596e+02, atom= 3535\n", - "Step= 644, Dmax= 2.2e-02 nm, Epot= -6.15230e+04 Fmax= 1.94441e+02, atom= 3535\n", - "Step= 646, Dmax= 1.3e-02 nm, Epot= -6.15306e+04 Fmax= 3.85532e+01, atom= 3152\n", - "Step= 647, Dmax= 1.6e-02 nm, Epot= -6.15364e+04 Fmax= 2.25046e+02, atom= 3535\n", - "Step= 648, Dmax= 1.9e-02 nm, Epot= -6.15440e+04 Fmax= 1.18780e+02, atom= 3535\n", - "Step= 650, Dmax= 1.1e-02 nm, Epot= -6.15479e+04 Fmax= 7.42152e+01, atom= 3535\n", - "Step= 651, Dmax= 1.4e-02 nm, Epot= -6.15502e+04 Fmax= 1.63515e+02, atom= 3535\n", - "Step= 652, Dmax= 1.7e-02 nm, Epot= -6.15549e+04 Fmax= 1.27170e+02, atom= 3535\n", - "Step= 653, Dmax= 2.0e-02 nm, Epot= -6.15549e+04 Fmax= 2.15525e+02, atom= 3535\n", - "Step= 654, Dmax= 2.4e-02 nm, Epot= -6.15589e+04 Fmax= 2.02478e+02, atom= 3535\n", - "Step= 656, Dmax= 1.4e-02 nm, Epot= -6.15670e+04 Fmax= 4.80192e+01, atom= 3152\n", - "Step= 657, Dmax= 1.7e-02 nm, Epot= -6.15703e+04 Fmax= 2.35520e+02, atom= 3535\n", - "Step= 658, Dmax= 2.1e-02 nm, Epot= -6.15783e+04 Fmax= 1.31697e+02, atom= 3535\n", - "Step= 660, Dmax= 1.2e-02 nm, Epot= -6.15824e+04 Fmax= 7.52233e+01, atom= 3535\n", - "Step= 661, Dmax= 1.5e-02 nm, Epot= -6.15840e+04 Fmax= 1.82022e+02, atom= 3535\n", - "Step= 662, Dmax= 1.8e-02 nm, Epot= -6.15894e+04 Fmax= 1.31556e+02, atom= 3535\n", - "Step= 664, Dmax= 1.1e-02 nm, Epot= -6.15939e+04 Fmax= 5.10321e+01, atom= 3152\n", - "Step= 665, Dmax= 1.3e-02 nm, Epot= -6.15972e+04 Fmax= 1.74469e+02, atom= 3535\n", - "Step= 666, Dmax= 1.5e-02 nm, Epot= -6.16031e+04 Fmax= 9.24820e+01, atom= 3535\n", - "Step= 668, Dmax= 9.2e-03 nm, Epot= -6.16065e+04 Fmax= 6.65004e+01, atom= 3535\n", - "Step= 669, Dmax= 1.1e-02 nm, Epot= -6.16097e+04 Fmax= 1.22253e+02, atom= 3535\n", - "Step= 670, Dmax= 1.3e-02 nm, Epot= -6.16133e+04 Fmax= 1.12178e+02, atom= 3535\n", - "Step= 671, Dmax= 1.6e-02 nm, Epot= -6.16153e+04 Fmax= 1.61177e+02, atom= 3535\n", - "Step= 672, Dmax= 1.9e-02 nm, Epot= -6.16182e+04 Fmax= 1.75494e+02, atom= 3535\n", - "Step= 673, Dmax= 2.3e-02 nm, Epot= -6.16192e+04 Fmax= 2.19201e+02, atom= 3535\n", - "Step= 674, Dmax= 2.8e-02 nm, Epot= -6.16196e+04 Fmax= 2.65133e+02, atom= 3535\n", - "Step= 675, Dmax= 3.3e-02 nm, Epot= -6.16197e+04 Fmax= 3.02379e+02, atom= 3535\n", - "Step= 677, Dmax= 2.0e-02 nm, Epot= -6.16353e+04 Fmax= 5.31556e+01, atom= 1039\n", - "Step= 679, Dmax= 1.2e-02 nm, Epot= -6.16397e+04 Fmax= 1.29421e+02, atom= 1040\n", - "Step= 680, Dmax= 1.4e-02 nm, Epot= -6.16433e+04 Fmax= 1.18995e+02, atom= 1040\n", - "Step= 681, Dmax= 1.7e-02 nm, Epot= -6.16449e+04 Fmax= 1.73260e+02, atom= 1040\n", - "Step= 682, Dmax= 2.1e-02 nm, Epot= -6.16476e+04 Fmax= 1.83415e+02, atom= 3535\n", - "Step= 684, Dmax= 1.2e-02 nm, Epot= -6.16548e+04 Fmax= 3.27409e+01, atom= 3152\n", - "Step= 685, Dmax= 1.5e-02 nm, Epot= -6.16621e+04 Fmax= 2.04349e+02, atom= 3535\n", - "Step= 686, Dmax= 1.8e-02 nm, Epot= -6.16687e+04 Fmax= 1.11196e+02, atom= 3535\n", - "Step= 688, Dmax= 1.1e-02 nm, Epot= -6.16724e+04 Fmax= 6.89311e+01, atom= 3535\n", - "Step= 689, Dmax= 1.3e-02 nm, Epot= -6.16748e+04 Fmax= 1.49800e+02, atom= 3535\n", - "Step= 690, Dmax= 1.5e-02 nm, Epot= -6.16790e+04 Fmax= 1.19317e+02, atom= 3535\n", - "Step= 691, Dmax= 1.8e-02 nm, Epot= -6.16796e+04 Fmax= 1.96283e+02, atom= 3535\n", - "Step= 692, Dmax= 2.2e-02 nm, Epot= -6.16831e+04 Fmax= 1.90789e+02, atom= 3535\n", - "Step= 694, Dmax= 1.3e-02 nm, Epot= -6.16906e+04 Fmax= 4.29290e+01, atom= 3152\n", - "Step= 695, Dmax= 1.6e-02 nm, Epot= -6.16950e+04 Fmax= 2.15578e+02, atom= 3152\n", - "Step= 696, Dmax= 1.9e-02 nm, Epot= -6.17018e+04 Fmax= 1.18125e+02, atom= 3535\n", - "Step= 698, Dmax= 1.1e-02 nm, Epot= -6.17055e+04 Fmax= 7.49041e+01, atom= 3535\n", - "Step= 699, Dmax= 1.4e-02 nm, Epot= -6.17074e+04 Fmax= 1.60538e+02, atom= 3535\n", - "Step= 700, Dmax= 1.6e-02 nm, Epot= -6.17118e+04 Fmax= 1.28790e+02, atom= 3535\n", - "Step= 702, Dmax= 9.9e-03 nm, Epot= -6.17163e+04 Fmax= 4.33085e+01, atom= 3152\n", - "Step= 703, Dmax= 1.2e-02 nm, Epot= -6.17206e+04 Fmax= 1.55624e+02, atom= 3535\n", - "Step= 704, Dmax= 1.4e-02 nm, Epot= -6.17256e+04 Fmax= 9.05495e+01, atom= 3535\n", - "Step= 706, Dmax= 8.5e-03 nm, Epot= -6.17289e+04 Fmax= 5.71328e+01, atom= 3535\n", - "Step= 707, Dmax= 1.0e-02 nm, Epot= -6.17322e+04 Fmax= 1.16949e+02, atom= 3535\n", - "Step= 708, Dmax= 1.2e-02 nm, Epot= -6.17359e+04 Fmax= 1.00195e+02, atom= 3535\n", - "Step= 709, Dmax= 1.5e-02 nm, Epot= -6.17378e+04 Fmax= 1.51963e+02, atom= 3535\n", - "Step= 710, Dmax= 1.8e-02 nm, Epot= -6.17408e+04 Fmax= 1.59449e+02, atom= 3535\n", - "Step= 711, Dmax= 2.1e-02 nm, Epot= -6.17417e+04 Fmax= 2.04817e+02, atom= 3535\n", - "Step= 712, Dmax= 2.6e-02 nm, Epot= -6.17427e+04 Fmax= 2.43150e+02, atom= 3535\n", - "Step= 714, Dmax= 1.5e-02 nm, Epot= -6.17536e+04 Fmax= 3.42329e+01, atom= 4321\n", - "Step= 715, Dmax= 1.8e-02 nm, Epot= -6.17636e+04 Fmax= 2.31897e+02, atom= 3152\n", - "Step= 716, Dmax= 2.2e-02 nm, Epot= -6.17686e+04 Fmax= 1.42026e+02, atom= 3535\n", - "Step= 718, Dmax= 1.3e-02 nm, Epot= -6.17727e+04 Fmax= 8.02666e+01, atom= 3152\n", - "Step= 719, Dmax= 1.6e-02 nm, Epot= -6.17736e+04 Fmax= 1.90428e+02, atom= 3152\n", - "Step= 720, Dmax= 1.9e-02 nm, Epot= -6.17787e+04 Fmax= 1.39559e+02, atom= 3152\n", - "Step= 722, Dmax= 1.1e-02 nm, Epot= -6.17833e+04 Fmax= 6.06141e+01, atom= 3152\n", - "Step= 723, Dmax= 1.4e-02 nm, Epot= -6.17858e+04 Fmax= 1.69710e+02, atom= 3152\n", - "Step= 724, Dmax= 1.6e-02 nm, Epot= -6.17906e+04 Fmax= 1.12501e+02, atom= 3152\n", - "Step= 726, Dmax= 9.9e-03 nm, Epot= -6.17943e+04 Fmax= 5.36911e+01, atom= 3535\n", - "Step= 727, Dmax= 1.2e-02 nm, Epot= -6.17967e+04 Fmax= 1.49719e+02, atom= 3535\n", - "Step= 728, Dmax= 1.4e-02 nm, Epot= -6.18015e+04 Fmax= 1.01397e+02, atom= 3535\n", - "Step= 729, Dmax= 1.7e-02 nm, Epot= -6.18016e+04 Fmax= 1.90520e+02, atom= 3535\n", - "Step= 730, Dmax= 2.0e-02 nm, Epot= -6.18058e+04 Fmax= 1.67668e+02, atom= 3535\n", - "Step= 732, Dmax= 1.2e-02 nm, Epot= -6.18119e+04 Fmax= 4.75691e+01, atom= 3152\n", - "Step= 733, Dmax= 1.5e-02 nm, Epot= -6.18147e+04 Fmax= 1.96121e+02, atom= 3152\n", - "Step= 734, Dmax= 1.8e-02 nm, Epot= -6.18208e+04 Fmax= 1.07648e+02, atom= 3152\n", - "Step= 736, Dmax= 1.1e-02 nm, Epot= -6.18243e+04 Fmax= 7.27536e+01, atom= 3535\n", - "Step= 737, Dmax= 1.3e-02 nm, Epot= -6.18262e+04 Fmax= 1.44440e+02, atom= 3535\n", - "Step= 738, Dmax= 1.5e-02 nm, Epot= -6.18300e+04 Fmax= 1.23070e+02, atom= 3535\n", - "Step= 739, Dmax= 1.8e-02 nm, Epot= -6.18303e+04 Fmax= 1.90369e+02, atom= 3535\n", - "Step= 740, Dmax= 2.2e-02 nm, Epot= -6.18331e+04 Fmax= 1.93885e+02, atom= 3535\n", - "Step= 742, Dmax= 1.3e-02 nm, Epot= -6.18408e+04 Fmax= 3.97379e+01, atom= 3152\n", - "Step= 743, Dmax= 1.6e-02 nm, Epot= -6.18453e+04 Fmax= 2.14565e+02, atom= 3152\n", - "Step= 744, Dmax= 1.9e-02 nm, Epot= -6.18517e+04 Fmax= 1.10914e+02, atom= 3535\n", - "Step= 746, Dmax= 1.1e-02 nm, Epot= -6.18550e+04 Fmax= 8.17804e+01, atom= 3152\n", - "Step= 747, Dmax= 1.4e-02 nm, Epot= -6.18565e+04 Fmax= 1.51966e+02, atom= 3152\n", - "Step= 748, Dmax= 1.6e-02 nm, Epot= -6.18602e+04 Fmax= 1.31997e+02, atom= 3535\n", - "Step= 750, Dmax= 9.9e-03 nm, Epot= -6.18648e+04 Fmax= 4.06369e+01, atom= 3152\n", - "Step= 751, Dmax= 1.2e-02 nm, Epot= -6.18686e+04 Fmax= 1.55739e+02, atom= 3152\n", - "Step= 752, Dmax= 1.4e-02 nm, Epot= -6.18733e+04 Fmax= 8.78158e+01, atom= 3152\n", - "Step= 754, Dmax= 8.5e-03 nm, Epot= -6.18764e+04 Fmax= 5.63439e+01, atom= 3535\n", - "Step= 755, Dmax= 1.0e-02 nm, Epot= -6.18791e+04 Fmax= 1.17904e+02, atom= 3152\n", - "Step= 756, Dmax= 1.2e-02 nm, Epot= -6.18825e+04 Fmax= 9.56329e+01, atom= 3535\n", - "Step= 757, Dmax= 1.5e-02 nm, Epot= -6.18836e+04 Fmax= 1.54804e+02, atom= 3535\n", - "Step= 758, Dmax= 1.8e-02 nm, Epot= -6.18867e+04 Fmax= 1.53237e+02, atom= 3535\n", - "Step= 760, Dmax= 1.1e-02 nm, Epot= -6.18922e+04 Fmax= 3.31460e+01, atom= 3152\n", - "Step= 761, Dmax= 1.3e-02 nm, Epot= -6.18975e+04 Fmax= 1.73636e+02, atom= 3152\n", - "Step= 762, Dmax= 1.5e-02 nm, Epot= -6.19028e+04 Fmax= 8.76914e+01, atom= 3152\n", - "Step= 764, Dmax= 9.2e-03 nm, Epot= -6.19058e+04 Fmax= 6.73964e+01, atom= 3152\n", - "Step= 765, Dmax= 1.1e-02 nm, Epot= -6.19080e+04 Fmax= 1.20765e+02, atom= 3152\n", - "Step= 766, Dmax= 1.3e-02 nm, Epot= -6.19113e+04 Fmax= 1.05827e+02, atom= 3152\n", - "Step= 767, Dmax= 1.6e-02 nm, Epot= -6.19121e+04 Fmax= 1.64467e+02, atom= 3152\n", - "Step= 768, Dmax= 1.9e-02 nm, Epot= -6.19149e+04 Fmax= 1.64561e+02, atom= 3535\n", - "Step= 770, Dmax= 1.1e-02 nm, Epot= -6.19211e+04 Fmax= 3.64448e+01, atom= 3152\n", - "Step= 771, Dmax= 1.4e-02 nm, Epot= -6.19256e+04 Fmax= 1.85661e+02, atom= 3152\n", - "Step= 772, Dmax= 1.6e-02 nm, Epot= -6.19312e+04 Fmax= 9.48668e+01, atom= 3152\n", - "Step= 774, Dmax= 9.8e-03 nm, Epot= -6.19342e+04 Fmax= 7.16065e+01, atom= 3152\n", - "Step= 775, Dmax= 1.2e-02 nm, Epot= -6.19363e+04 Fmax= 1.30276e+02, atom= 3152\n", - "Step= 776, Dmax= 1.4e-02 nm, Epot= -6.19396e+04 Fmax= 1.12993e+02, atom= 3152\n", - "Step= 777, Dmax= 1.7e-02 nm, Epot= -6.19399e+04 Fmax= 1.76969e+02, atom= 3152\n", - "Step= 778, Dmax= 2.0e-02 nm, Epot= -6.19428e+04 Fmax= 1.76224e+02, atom= 3152\n", - "Step= 780, Dmax= 1.2e-02 nm, Epot= -6.19497e+04 Fmax= 3.93834e+01, atom= 3152\n", - "Step= 781, Dmax= 1.5e-02 nm, Epot= -6.19534e+04 Fmax= 2.00393e+02, atom= 3152\n", - "Step= 782, Dmax= 1.8e-02 nm, Epot= -6.19595e+04 Fmax= 1.01110e+02, atom= 3152\n", - "Step= 784, Dmax= 1.1e-02 nm, Epot= -6.19627e+04 Fmax= 7.74010e+01, atom= 3152\n", - "Step= 785, Dmax= 1.3e-02 nm, Epot= -6.19644e+04 Fmax= 1.39127e+02, atom= 3152\n", - "Step= 786, Dmax= 1.5e-02 nm, Epot= -6.19678e+04 Fmax= 1.22153e+02, atom= 3152\n", - "Step= 788, Dmax= 9.1e-03 nm, Epot= -6.19720e+04 Fmax= 3.89169e+01, atom= 4122\n", - "Step= 789, Dmax= 1.1e-02 nm, Epot= -6.19761e+04 Fmax= 1.36355e+02, atom= 3152\n", - "Step= 790, Dmax= 1.3e-02 nm, Epot= -6.19800e+04 Fmax= 8.85624e+01, atom= 3152\n", - "Step= 791, Dmax= 1.6e-02 nm, Epot= -6.19801e+04 Fmax= 1.86158e+02, atom= 3152\n", - "Step= 792, Dmax= 1.9e-02 nm, Epot= -6.19849e+04 Fmax= 1.38396e+02, atom= 3152\n", - "Step= 794, Dmax= 1.1e-02 nm, Epot= -6.19895e+04 Fmax= 5.09696e+01, atom= 1040\n", - "Step= 795, Dmax= 1.4e-02 nm, Epot= -6.19897e+04 Fmax= 1.86002e+02, atom= 3152\n", - "Step= 796, Dmax= 1.6e-02 nm, Epot= -6.19966e+04 Fmax= 1.01536e+02, atom= 3535\n", - "Step= 798, Dmax= 9.8e-03 nm, Epot= -6.20000e+04 Fmax= 6.64572e+01, atom= 3152\n", - "Step= 799, Dmax= 1.2e-02 nm, Epot= -6.20016e+04 Fmax= 1.33691e+02, atom= 3152\n", - "Step= 800, Dmax= 1.4e-02 nm, Epot= -6.20052e+04 Fmax= 1.08370e+02, atom= 3152\n", - "Step= 802, Dmax= 8.5e-03 nm, Epot= -6.20089e+04 Fmax= 3.70154e+01, atom= 1040\n", - "Step= 803, Dmax= 1.0e-02 nm, Epot= -6.20119e+04 Fmax= 1.35100e+02, atom= 1040\n", - "Step= 804, Dmax= 1.2e-02 nm, Epot= -6.20164e+04 Fmax= 7.73837e+01, atom= 3535\n", - "Step= 806, Dmax= 7.3e-03 nm, Epot= -6.20193e+04 Fmax= 4.72407e+01, atom= 3152\n", - "Step= 807, Dmax= 8.8e-03 nm, Epot= -6.20219e+04 Fmax= 1.05023e+02, atom= 1040\n", - "Step= 808, Dmax= 1.1e-02 nm, Epot= -6.20252e+04 Fmax= 7.44326e+01, atom= 3152\n", - "Step= 809, Dmax= 1.3e-02 nm, Epot= -6.20261e+04 Fmax= 1.44141e+02, atom= 3152\n", - "Step= 810, Dmax= 1.5e-02 nm, Epot= -6.20299e+04 Fmax= 1.16531e+02, atom= 3152\n", - "Step= 812, Dmax= 9.1e-03 nm, Epot= -6.20341e+04 Fmax= 4.05647e+01, atom= 1040\n", - "Step= 813, Dmax= 1.1e-02 nm, Epot= -6.20362e+04 Fmax= 1.44984e+02, atom= 1040\n", - "Step= 814, Dmax= 1.3e-02 nm, Epot= -6.20412e+04 Fmax= 8.27354e+01, atom= 1040\n", - "Step= 816, Dmax= 7.9e-03 nm, Epot= -6.20442e+04 Fmax= 5.09708e+01, atom= 1040\n", - "Step= 817, Dmax= 9.5e-03 nm, Epot= -6.20462e+04 Fmax= 1.13030e+02, atom= 1040\n", - "Step= 818, Dmax= 1.1e-02 nm, Epot= -6.20498e+04 Fmax= 7.92451e+01, atom= 1040\n", - "Step= 820, Dmax= 6.8e-03 nm, Epot= -6.20529e+04 Fmax= 3.87388e+01, atom= 1040\n", - "Step= 821, Dmax= 8.2e-03 nm, Epot= -6.20556e+04 Fmax= 9.87226e+01, atom= 1040\n", - "Step= 822, Dmax= 9.8e-03 nm, Epot= -6.20590e+04 Fmax= 7.10804e+01, atom= 1040\n", - "Step= 823, Dmax= 1.2e-02 nm, Epot= -6.20598e+04 Fmax= 1.28394e+02, atom= 1040\n", - "Step= 824, Dmax= 1.4e-02 nm, Epot= -6.20629e+04 Fmax= 1.15790e+02, atom= 1040\n", - "Step= 826, Dmax= 8.5e-03 nm, Epot= -6.20679e+04 Fmax= 2.99533e+01, atom= 3152\n", - "Step= 827, Dmax= 1.0e-02 nm, Epot= -6.20707e+04 Fmax= 1.38865e+02, atom= 4937\n", - "Step= 828, Dmax= 1.2e-02 nm, Epot= -6.20765e+04 Fmax= 7.09483e+01, atom= 4937\n", - "Step= 830, Dmax= 7.3e-03 nm, Epot= -6.20792e+04 Fmax= 5.78147e+01, atom= 4937\n", - "Step= 831, Dmax= 8.8e-03 nm, Epot= -6.20813e+04 Fmax= 9.70556e+01, atom= 4937\n", - "Step= 832, Dmax= 1.1e-02 nm, Epot= -6.20842e+04 Fmax= 8.95919e+01, atom= 4937\n", - "Step= 833, Dmax= 1.3e-02 nm, Epot= -6.20856e+04 Fmax= 1.33092e+02, atom= 4937\n", - "Step= 834, Dmax= 1.5e-02 nm, Epot= -6.20881e+04 Fmax= 1.36257e+02, atom= 4937\n", - "Step= 835, Dmax= 1.8e-02 nm, Epot= -6.20887e+04 Fmax= 1.83325e+02, atom= 4937\n", - "Step= 836, Dmax= 2.2e-02 nm, Epot= -6.20901e+04 Fmax= 2.04424e+02, atom= 4937\n", - "Step= 838, Dmax= 1.3e-02 nm, Epot= -6.20986e+04 Fmax= 2.09576e+01, atom= 4957\n", - "Step= 839, Dmax= 1.6e-02 nm, Epot= -6.21079e+04 Fmax= 2.04645e+02, atom= 4937\n", - "Step= 840, Dmax= 1.9e-02 nm, Epot= -6.21149e+04 Fmax= 1.09620e+02, atom= 4937\n", - "Step= 842, Dmax= 1.1e-02 nm, Epot= -6.21180e+04 Fmax= 9.83847e+01, atom= 4937\n", - "Step= 843, Dmax= 1.4e-02 nm, Epot= -6.21195e+04 Fmax= 1.38212e+02, atom= 4937\n", - "Step= 844, Dmax= 1.6e-02 nm, Epot= -6.21216e+04 Fmax= 1.52302e+02, atom= 4937\n", - "Step= 845, Dmax= 2.0e-02 nm, Epot= -6.21227e+04 Fmax= 1.89961e+02, atom= 4937\n", - "Step= 846, Dmax= 2.4e-02 nm, Epot= -6.21232e+04 Fmax= 2.26308e+02, atom= 4937\n", - "Step= 847, Dmax= 2.8e-02 nm, Epot= -6.21239e+04 Fmax= 2.63974e+02, atom= 4937\n", - "Step= 849, Dmax= 1.7e-02 nm, Epot= -6.21349e+04 Fmax= 5.16396e+01, atom= 4938\n", - "Step= 851, Dmax= 1.0e-02 nm, Epot= -6.21380e+04 Fmax= 1.14491e+02, atom= 4232\n", - "Step= 852, Dmax= 1.2e-02 nm, Epot= -6.21406e+04 Fmax= 1.03019e+02, atom= 4937\n", - "Step= 853, Dmax= 1.5e-02 nm, Epot= -6.21424e+04 Fmax= 1.56752e+02, atom= 4937\n", - "Step= 854, Dmax= 1.8e-02 nm, Epot= -6.21448e+04 Fmax= 1.55059e+02, atom= 4937\n", - "Step= 855, Dmax= 2.1e-02 nm, Epot= -6.21458e+04 Fmax= 2.15500e+02, atom= 4937\n", - "Step= 856, Dmax= 2.5e-02 nm, Epot= -6.21471e+04 Fmax= 2.33906e+02, atom= 4937\n", - "Step= 857, Dmax= 3.0e-02 nm, Epot= -6.21476e+04 Fmax= 2.95153e+02, atom= 4937\n", - "Step= 859, Dmax= 1.8e-02 nm, Epot= -6.21568e+04 Fmax= 5.16491e+01, atom= 4938\n", - "Step= 860, Dmax= 2.2e-02 nm, Epot= -6.21577e+04 Fmax= 3.69765e+02, atom= 4938\n", - "Step= 861, Dmax= 2.6e-02 nm, Epot= -6.21660e+04 Fmax= 1.30235e+02, atom= 4232\n", - "Step= 863, Dmax= 1.6e-02 nm, Epot= -6.21685e+04 Fmax= 1.33596e+02, atom= 4937\n", - "Step= 864, Dmax= 1.9e-02 nm, Epot= -6.21693e+04 Fmax= 1.92062e+02, atom= 4937\n", - "Step= 865, Dmax= 2.3e-02 nm, Epot= -6.21719e+04 Fmax= 2.03022e+02, atom= 4937\n", - "Step= 867, Dmax= 1.4e-02 nm, Epot= -6.21768e+04 Fmax= 4.63918e+01, atom= 4938\n", - "Step= 868, Dmax= 1.6e-02 nm, Epot= -6.21792e+04 Fmax= 2.57323e+02, atom= 4232\n", - "Step= 869, Dmax= 2.0e-02 nm, Epot= -6.21849e+04 Fmax= 1.05312e+02, atom= 4232\n", - "Step= 871, Dmax= 1.2e-02 nm, Epot= -6.21875e+04 Fmax= 9.94924e+01, atom= 4937\n", - "Step= 872, Dmax= 1.4e-02 nm, Epot= -6.21893e+04 Fmax= 1.43631e+02, atom= 4937\n", - "Step= 873, Dmax= 1.7e-02 nm, Epot= -6.21916e+04 Fmax= 1.52428e+02, atom= 4937\n", - "Step= 874, Dmax= 2.0e-02 nm, Epot= -6.21925e+04 Fmax= 2.03846e+02, atom= 4937\n", - "Step= 875, Dmax= 2.4e-02 nm, Epot= -6.21947e+04 Fmax= 2.19780e+02, atom= 4937\n", - "Step= 877, Dmax= 1.5e-02 nm, Epot= -6.22001e+04 Fmax= 4.90004e+01, atom= 4938\n", - "Step= 878, Dmax= 1.8e-02 nm, Epot= -6.22015e+04 Fmax= 2.84363e+02, atom= 4938\n", - "Step= 879, Dmax= 2.1e-02 nm, Epot= -6.22080e+04 Fmax= 1.09517e+02, atom= 4232\n", - "Step= 881, Dmax= 1.3e-02 nm, Epot= -6.22105e+04 Fmax= 1.08670e+02, atom= 4937\n", - "Step= 882, Dmax= 1.5e-02 nm, Epot= -6.22121e+04 Fmax= 1.53289e+02, atom= 4937\n", - "Step= 883, Dmax= 1.8e-02 nm, Epot= -6.22145e+04 Fmax= 1.64962e+02, atom= 4937\n", - "Step= 884, Dmax= 2.2e-02 nm, Epot= -6.22149e+04 Fmax= 2.18569e+02, atom= 4937\n", - "Step= 885, Dmax= 2.6e-02 nm, Epot= -6.22171e+04 Fmax= 2.36531e+02, atom= 4937\n", - "Step= 887, Dmax= 1.6e-02 nm, Epot= -6.22231e+04 Fmax= 5.39146e+01, atom= 4938\n", - "Step= 888, Dmax= 1.9e-02 nm, Epot= -6.22235e+04 Fmax= 3.07840e+02, atom= 4938\n", - "Step= 889, Dmax= 2.3e-02 nm, Epot= -6.22306e+04 Fmax= 1.17751e+02, atom= 4232\n", - "Step= 891, Dmax= 1.4e-02 nm, Epot= -6.22331e+04 Fmax= 1.15136e+02, atom= 4937\n", - "Step= 892, Dmax= 1.6e-02 nm, Epot= -6.22345e+04 Fmax= 1.65697e+02, atom= 4937\n", - "Step= 893, Dmax= 2.0e-02 nm, Epot= -6.22368e+04 Fmax= 1.75996e+02, atom= 4937\n", - "Step= 894, Dmax= 2.3e-02 nm, Epot= -6.22368e+04 Fmax= 2.36080e+02, atom= 4937\n", - "Step= 895, Dmax= 2.8e-02 nm, Epot= -6.22392e+04 Fmax= 2.52428e+02, atom= 4937\n", - "Step= 897, Dmax= 1.7e-02 nm, Epot= -6.22458e+04 Fmax= 6.01755e+01, atom= 4938\n", - "Step= 899, Dmax= 1.0e-02 nm, Epot= -6.22484e+04 Fmax= 1.10379e+02, atom= 4937\n", - "Step= 900, Dmax= 1.2e-02 nm, Epot= -6.22507e+04 Fmax= 1.04268e+02, atom= 4937\n", - "Step= 901, Dmax= 1.5e-02 nm, Epot= -6.22525e+04 Fmax= 1.54957e+02, atom= 4937\n", - "Step= 902, Dmax= 1.7e-02 nm, Epot= -6.22546e+04 Fmax= 1.55216e+02, atom= 4937\n", - "Step= 903, Dmax= 2.1e-02 nm, Epot= -6.22555e+04 Fmax= 2.14527e+02, atom= 4937\n", - "Step= 904, Dmax= 2.5e-02 nm, Epot= -6.22567e+04 Fmax= 2.33947e+02, atom= 4937\n", - "Step= 905, Dmax= 3.0e-02 nm, Epot= -6.22571e+04 Fmax= 2.94030e+02, atom= 4937\n", - "Step= 907, Dmax= 1.8e-02 nm, Epot= -6.22658e+04 Fmax= 5.29294e+01, atom= 4938\n", - "Step= 908, Dmax= 2.2e-02 nm, Epot= -6.22661e+04 Fmax= 3.67976e+02, atom= 4938\n", - "Step= 909, Dmax= 2.6e-02 nm, Epot= -6.22742e+04 Fmax= 1.31871e+02, atom= 4232\n", - "Step= 911, Dmax= 1.6e-02 nm, Epot= -6.22766e+04 Fmax= 1.29504e+02, atom= 4937\n", - "Step= 912, Dmax= 1.9e-02 nm, Epot= -6.22773e+04 Fmax= 1.94701e+02, atom= 4937\n", - "Step= 913, Dmax= 2.3e-02 nm, Epot= -6.22799e+04 Fmax= 1.98946e+02, atom= 4937\n", - "Step= 915, Dmax= 1.4e-02 nm, Epot= -6.22847e+04 Fmax= 4.96305e+01, atom= 4232\n", - "Step= 916, Dmax= 1.6e-02 nm, Epot= -6.22864e+04 Fmax= 2.57197e+02, atom= 4232\n", - "Step= 917, Dmax= 1.9e-02 nm, Epot= -6.22921e+04 Fmax= 1.04687e+02, atom= 4232\n", - "Step= 919, Dmax= 1.2e-02 nm, Epot= -6.22946e+04 Fmax= 9.76861e+01, atom= 4937\n", - "Step= 920, Dmax= 1.4e-02 nm, Epot= -6.22963e+04 Fmax= 1.44921e+02, atom= 4937\n", - "Step= 921, Dmax= 1.7e-02 nm, Epot= -6.22986e+04 Fmax= 1.50378e+02, atom= 4937\n", - "Step= 922, Dmax= 2.0e-02 nm, Epot= -6.22993e+04 Fmax= 2.05034e+02, atom= 4937\n", - "Step= 923, Dmax= 2.4e-02 nm, Epot= -6.23016e+04 Fmax= 2.17295e+02, atom= 4937\n", - "Step= 925, Dmax= 1.5e-02 nm, Epot= -6.23069e+04 Fmax= 5.08132e+01, atom= 4938\n", - "Step= 926, Dmax= 1.7e-02 nm, Epot= -6.23079e+04 Fmax= 2.83090e+02, atom= 4232\n", - "Step= 927, Dmax= 2.1e-02 nm, Epot= -6.23144e+04 Fmax= 1.09743e+02, atom= 4232\n", - "Step= 929, Dmax= 1.3e-02 nm, Epot= -6.23168e+04 Fmax= 1.06751e+02, atom= 4937\n", - "Step= 930, Dmax= 1.5e-02 nm, Epot= -6.23184e+04 Fmax= 1.54097e+02, atom= 4937\n", - "Step= 931, Dmax= 1.8e-02 nm, Epot= -6.23207e+04 Fmax= 1.63148e+02, atom= 4937\n", - "Step= 932, Dmax= 2.2e-02 nm, Epot= -6.23211e+04 Fmax= 2.18825e+02, atom= 4937\n", - "Step= 933, Dmax= 2.6e-02 nm, Epot= -6.23234e+04 Fmax= 2.35013e+02, atom= 4937\n", - "Step= 935, Dmax= 1.6e-02 nm, Epot= -6.23294e+04 Fmax= 5.38731e+01, atom= 4938\n", - "Step= 936, Dmax= 1.9e-02 nm, Epot= -6.23296e+04 Fmax= 3.05935e+02, atom= 4938\n", - "Step= 937, Dmax= 2.3e-02 nm, Epot= -6.23368e+04 Fmax= 1.17233e+02, atom= 4232\n", - "Step= 939, Dmax= 1.4e-02 nm, Epot= -6.23394e+04 Fmax= 1.15950e+02, atom= 4937\n", - "Step= 940, Dmax= 1.6e-02 nm, Epot= -6.23408e+04 Fmax= 1.63323e+02, atom= 4937\n", - "Step= 941, Dmax= 1.9e-02 nm, Epot= -6.23431e+04 Fmax= 1.77603e+02, atom= 4937\n", - "Step= 942, Dmax= 2.3e-02 nm, Epot= -6.23434e+04 Fmax= 2.32006e+02, atom= 4937\n", - "Step= 943, Dmax= 2.8e-02 nm, Epot= -6.23454e+04 Fmax= 2.55754e+02, atom= 4937\n", - "Step= 945, Dmax= 1.7e-02 nm, Epot= -6.23523e+04 Fmax= 5.46636e+01, atom= 4938\n", - "Step= 947, Dmax= 1.0e-02 nm, Epot= -6.23551e+04 Fmax= 1.16453e+02, atom= 4937\n", - "Step= 948, Dmax= 1.2e-02 nm, Epot= -6.23577e+04 Fmax= 9.75498e+01, atom= 4937\n", - "Step= 949, Dmax= 1.5e-02 nm, Epot= -6.23594e+04 Fmax= 1.61479e+02, atom= 4937\n", - "Step= 950, Dmax= 1.7e-02 nm, Epot= -6.23620e+04 Fmax= 1.46492e+02, atom= 4937\n", - "Step= 951, Dmax= 2.1e-02 nm, Epot= -6.23628e+04 Fmax= 2.23226e+02, atom= 4937\n", - "Step= 952, Dmax= 2.5e-02 nm, Epot= -6.23647e+04 Fmax= 2.21822e+02, atom= 4937\n", - "Step= 954, Dmax= 1.5e-02 nm, Epot= -6.23709e+04 Fmax= 3.62247e+01, atom= 4937\n", - "Step= 955, Dmax= 1.8e-02 nm, Epot= -6.23769e+04 Fmax= 2.36117e+02, atom= 4937\n", - "Step= 956, Dmax= 2.2e-02 nm, Epot= -6.23821e+04 Fmax= 1.31344e+02, atom= 4937\n", - "Step= 958, Dmax= 1.3e-02 nm, Epot= -6.23848e+04 Fmax= 1.01966e+02, atom= 4937\n", - "Step= 959, Dmax= 1.6e-02 nm, Epot= -6.23866e+04 Fmax= 1.73325e+02, atom= 4937\n", - "Step= 960, Dmax= 1.9e-02 nm, Epot= -6.23892e+04 Fmax= 1.58116e+02, atom= 4937\n", - "Step= 961, Dmax= 2.2e-02 nm, Epot= -6.23898e+04 Fmax= 2.38437e+02, atom= 4937\n", - "Step= 962, Dmax= 2.7e-02 nm, Epot= -6.23918e+04 Fmax= 2.37452e+02, atom= 4937\n", - "Step= 964, Dmax= 1.6e-02 nm, Epot= -6.23984e+04 Fmax= 3.79664e+01, atom= 4937\n", - "Step= 965, Dmax= 1.9e-02 nm, Epot= -6.24038e+04 Fmax= 2.57519e+02, atom= 4937\n", - "Step= 966, Dmax= 2.3e-02 nm, Epot= -6.24099e+04 Fmax= 1.38387e+02, atom= 4937\n", - "Step= 968, Dmax= 1.4e-02 nm, Epot= -6.24127e+04 Fmax= 1.11199e+02, atom= 4937\n", - "Step= 969, Dmax= 1.7e-02 nm, Epot= -6.24143e+04 Fmax= 1.84605e+02, atom= 4937\n", - "Step= 970, Dmax= 2.0e-02 nm, Epot= -6.24169e+04 Fmax= 1.70377e+02, atom= 4937\n", - "Step= 971, Dmax= 2.4e-02 nm, Epot= -6.24173e+04 Fmax= 2.55060e+02, atom= 4937\n", - "Step= 972, Dmax= 2.9e-02 nm, Epot= -6.24192e+04 Fmax= 2.54829e+02, atom= 4937\n", - "Step= 974, Dmax= 1.7e-02 nm, Epot= -6.24265e+04 Fmax= 3.89337e+01, atom= 4937\n", - "Step= 975, Dmax= 2.1e-02 nm, Epot= -6.24311e+04 Fmax= 2.82097e+02, atom= 4937\n", - "Step= 976, Dmax= 2.5e-02 nm, Epot= -6.24384e+04 Fmax= 1.42949e+02, atom= 4937\n", - "Step= 978, Dmax= 1.5e-02 nm, Epot= -6.24412e+04 Fmax= 1.25817e+02, atom= 4937\n", - "Step= 979, Dmax= 1.8e-02 nm, Epot= -6.24426e+04 Fmax= 1.90537e+02, atom= 4937\n", - "Step= 980, Dmax= 2.2e-02 nm, Epot= -6.24449e+04 Fmax= 1.90014e+02, atom= 4937\n", - "Step= 981, Dmax= 2.6e-02 nm, Epot= -6.24452e+04 Fmax= 2.65050e+02, atom= 4937\n", - "Step= 982, Dmax= 3.1e-02 nm, Epot= -6.24462e+04 Fmax= 2.81059e+02, atom= 4937\n", - "Step= 984, Dmax= 1.9e-02 nm, Epot= -6.24552e+04 Fmax= 3.23257e+01, atom= 4937\n", - "Step= 985, Dmax= 2.2e-02 nm, Epot= -6.24587e+04 Fmax= 3.07773e+02, atom= 4937\n", - "Step= 986, Dmax= 2.7e-02 nm, Epot= -6.24693e+04 Fmax= 1.49570e+02, atom= 4937\n", - "Step= 988, Dmax= 1.6e-02 nm, Epot= -6.24721e+04 Fmax= 1.44218e+02, atom= 4937\n", - "Step= 989, Dmax= 1.9e-02 nm, Epot= -6.24728e+04 Fmax= 1.93622e+02, atom= 4937\n", - "Step= 990, Dmax= 2.3e-02 nm, Epot= -6.24739e+04 Fmax= 2.15334e+02, atom= 4937\n", - "Step= 992, Dmax= 1.4e-02 nm, Epot= -6.24818e+04 Fmax= 3.12608e+01, atom= 4100\n", - "Step= 993, Dmax= 1.7e-02 nm, Epot= -6.24872e+04 Fmax= 2.83895e+02, atom= 4100\n", - "Step= 994, Dmax= 2.0e-02 nm, Epot= -6.24945e+04 Fmax= 8.68751e+01, atom= 4100\n", - "Step= 996, Dmax= 1.2e-02 nm, Epot= -6.24970e+04 Fmax= 1.27709e+02, atom= 4100\n", - "Step= 997, Dmax= 1.4e-02 nm, Epot= -6.24995e+04 Fmax= 1.28375e+02, atom= 4100\n", - "Step= 998, Dmax= 1.7e-02 nm, Epot= -6.25014e+04 Fmax= 1.81174e+02, atom= 4100\n", - "Step= 999, Dmax= 2.1e-02 nm, Epot= -6.25038e+04 Fmax= 1.87428e+02, atom= 4100\n", - "Step= 1000, Dmax= 2.5e-02 nm, Epot= -6.25048e+04 Fmax= 2.56882e+02, atom= 4100\n", - "\n", + "Step= 13, Dmax= 8.9e-02 nm, Epot= -4.12860e+03 Fmax= 1.03436e+04, atom= 1088\n", + "Step= 14, Dmax= 1.1e-01 nm, Epot= -1.13031e+04 Fmax= 1.60202e+05, atom= 4\n", + "Step= 15, Dmax= 1.3e-01 nm, Epot= -1.48685e+04 Fmax= 1.22373e+04, atom= 4\n", + "Step= 16, Dmax= 1.5e-01 nm, Epot= -2.01121e+04 Fmax= 3.01368e+04, atom= 4\n", + "Step= 17, Dmax= 1.8e-01 nm, Epot= -2.17951e+04 Fmax= 4.10915e+04, atom= 2520\n", + "Step= 18, Dmax= 2.2e-01 nm, Epot= -2.41457e+04 Fmax= 2.58494e+04, atom= 4\n", + "Step= 19, Dmax= 2.7e-01 nm, Epot= -2.66241e+04 Fmax= 2.69426e+04, atom= 835\n", + "Step= 23, Dmax= 4.0e-02 nm, Epot= -2.72906e+04 Fmax= 1.12460e+04, atom= 5360\n", + "Step= 24, Dmax= 4.8e-02 nm, Epot= -2.82619e+04 Fmax= 8.89296e+03, atom= 3110\n", + "Step= 25, Dmax= 5.8e-02 nm, Epot= -2.94485e+04 Fmax= 7.02511e+03, atom= 835\n", + "Step= 26, Dmax= 6.9e-02 nm, Epot= -3.10719e+04 Fmax= 4.20729e+03, atom= 835\n", + "Step= 27, Dmax= 8.3e-02 nm, Epot= -3.33641e+04 Fmax= 1.18154e+04, atom= 835\n", + "Step= 28, Dmax= 9.9e-02 nm, Epot= -3.46020e+04 Fmax= 2.13219e+03, atom= 3110\n", + "Step= 29, Dmax= 1.2e-01 nm, Epot= -3.82089e+04 Fmax= 4.27789e+04, atom= 3110\n", + "Step= 30, Dmax= 1.4e-01 nm, Epot= -3.94414e+04 Fmax= 2.82683e+03, atom= 536\n", + "Step= 31, Dmax= 1.7e-01 nm, Epot= -3.96515e+04 Fmax= 1.23669e+05, atom= 413\n", + "Step= 33, Dmax= 1.0e-01 nm, Epot= -4.13623e+04 Fmax= 3.78120e+04, atom= 413\n", + "Step= 34, Dmax= 1.2e-01 nm, Epot= -4.20929e+04 Fmax= 3.45758e+03, atom= 5051\n", + "Step= 35, Dmax= 1.5e-01 nm, Epot= -4.35947e+04 Fmax= 9.20874e+03, atom= 5051\n", + "Step= 36, Dmax= 1.8e-01 nm, Epot= -4.39134e+04 Fmax= 4.39989e+03, atom= 413\n", + "Step= 37, Dmax= 2.1e-01 nm, Epot= -4.44859e+04 Fmax= 2.43471e+04, atom= 5050\n", + "Step= 39, Dmax= 1.3e-01 nm, Epot= -4.46805e+04 Fmax= 3.27215e+04, atom= 5113\n", + "Step= 40, Dmax= 1.5e-01 nm, Epot= -4.53859e+04 Fmax= 6.23654e+03, atom= 1883\n", + "Step= 42, Dmax= 9.2e-02 nm, Epot= -4.59237e+04 Fmax= 1.73940e+03, atom= 1883\n", + "Step= 43, Dmax= 1.1e-01 nm, Epot= -4.70801e+04 Fmax= 2.89875e+03, atom= 1883\n", + "Step= 44, Dmax= 1.3e-01 nm, Epot= -4.77589e+04 Fmax= 3.05609e+03, atom= 1360\n", + "Step= 45, Dmax= 1.6e-01 nm, Epot= -4.80474e+04 Fmax= 1.33101e+04, atom= 1360\n", + "Step= 46, Dmax= 1.9e-01 nm, Epot= -4.84228e+04 Fmax= 6.33088e+03, atom= 567\n", + "Step= 48, Dmax= 1.1e-01 nm, Epot= -4.88170e+04 Fmax= 1.25395e+03, atom= 1608\n", + "Step= 49, Dmax= 1.4e-01 nm, Epot= -4.97575e+04 Fmax= 4.33496e+03, atom= 693\n", + "Step= 50, Dmax= 1.7e-01 nm, Epot= -5.01312e+04 Fmax= 3.75784e+03, atom= 1338\n", + "Step= 52, Dmax= 9.9e-02 nm, Epot= -5.02226e+04 Fmax= 9.33880e+03, atom= 2954\n", + "Step= 54, Dmax= 6.0e-02 nm, Epot= -5.04442e+04 Fmax= 1.97341e+03, atom= 144\n", + "Step= 55, Dmax= 7.1e-02 nm, Epot= -5.07143e+04 Fmax= 1.32154e+03, atom= 144\n", + "Step= 56, Dmax= 8.6e-02 nm, Epot= -5.11246e+04 Fmax= 1.28381e+03, atom= 144\n", + "Step= 57, Dmax= 1.0e-01 nm, Epot= -5.15390e+04 Fmax= 2.41925e+03, atom= 144\n", + "Step= 58, Dmax= 1.2e-01 nm, Epot= -5.18157e+04 Fmax= 1.10336e+03, atom= 2954\n", + "Step= 60, Dmax= 7.4e-02 nm, Epot= -5.21376e+04 Fmax= 1.22571e+03, atom= 3046\n", + "Step= 62, Dmax= 4.4e-02 nm, Epot= -5.22802e+04 Fmax= 1.99710e+03, atom= 3046\n", + "Step= 63, Dmax= 5.3e-02 nm, Epot= -5.24430e+04 Fmax= 1.13368e+03, atom= 444\n", + "Step= 64, Dmax= 6.4e-02 nm, Epot= -5.26101e+04 Fmax= 2.51858e+03, atom= 444\n", + "Step= 65, Dmax= 7.7e-02 nm, Epot= -5.27376e+04 Fmax= 1.69816e+03, atom= 3046\n", + "Step= 66, Dmax= 9.2e-02 nm, Epot= -5.27505e+04 Fmax= 4.60827e+03, atom= 3046\n", + "Step= 67, Dmax= 1.1e-01 nm, Epot= -5.29464e+04 Fmax= 2.66046e+03, atom= 444\n", + "Step= 68, Dmax= 1.3e-01 nm, Epot= -5.30886e+04 Fmax= 3.10115e+03, atom= 1079\n", + "Step= 70, Dmax= 8.0e-02 nm, Epot= -5.32855e+04 Fmax= 8.36880e+02, atom= 1079\n", + "Step= 72, Dmax= 4.8e-02 nm, Epot= -5.34753e+04 Fmax= 1.52218e+03, atom= 2567\n", + "Step= 73, Dmax= 5.7e-02 nm, Epot= -5.35846e+04 Fmax= 9.08475e+02, atom= 3179\n", + "Step= 74, Dmax= 6.9e-02 nm, Epot= -5.37531e+04 Fmax= 3.31739e+03, atom= 2567\n", + "Step= 75, Dmax= 8.3e-02 nm, Epot= -5.38422e+04 Fmax= 8.90771e+02, atom= 3179\n", + "Step= 76, Dmax= 9.9e-02 nm, Epot= -5.39374e+04 Fmax= 7.71798e+03, atom= 2567\n", + "Step= 77, Dmax= 1.2e-01 nm, Epot= -5.41298e+04 Fmax= 1.05874e+03, atom= 2567\n", + "Step= 79, Dmax= 7.1e-02 nm, Epot= -5.43156e+04 Fmax= 5.14630e+02, atom= 4622\n", + "Step= 80, Dmax= 8.6e-02 nm, Epot= -5.43995e+04 Fmax= 1.02555e+04, atom= 4622\n", + "Step= 81, Dmax= 1.0e-01 nm, Epot= -5.46246e+04 Fmax= 1.13109e+03, atom= 3179\n", + "Step= 82, Dmax= 1.2e-01 nm, Epot= -5.48060e+04 Fmax= 1.37699e+03, atom= 2567\n", + "Step= 83, Dmax= 1.5e-01 nm, Epot= -5.48334e+04 Fmax= 2.05696e+03, atom= 2567\n", + "Step= 84, Dmax= 1.8e-01 nm, Epot= -5.49886e+04 Fmax= 2.14840e+03, atom= 2567\n", + "Step= 85, Dmax= 2.1e-01 nm, Epot= -5.50857e+04 Fmax= 2.05082e+03, atom= 2567\n", + "Step= 87, Dmax= 1.3e-01 nm, Epot= -5.52320e+04 Fmax= 9.84210e+02, atom= 2567\n", + "Step= 89, Dmax= 7.7e-02 nm, Epot= -5.54016e+04 Fmax= 7.76042e+02, atom= 4623\n", + "Step= 90, Dmax= 9.2e-02 nm, Epot= -5.54718e+04 Fmax= 2.97639e+03, atom= 3180\n", + "Step= 91, Dmax= 1.1e-01 nm, Epot= -5.55854e+04 Fmax= 7.51557e+02, atom= 3180\n", + "Step= 93, Dmax= 6.6e-02 nm, Epot= -5.57277e+04 Fmax= 5.56224e+02, atom= 2566\n", + "Step= 94, Dmax= 7.9e-02 nm, Epot= -5.58208e+04 Fmax= 8.09355e+02, atom= 3568\n", + "Step= 95, Dmax= 9.5e-02 nm, Epot= -5.58278e+04 Fmax= 3.70043e+03, atom= 3015\n", + "Step= 96, Dmax= 1.1e-01 nm, Epot= -5.59803e+04 Fmax= 7.92915e+02, atom= 3015\n", + "Step= 97, Dmax= 1.4e-01 nm, Epot= -5.60522e+04 Fmax= 1.74485e+03, atom= 3528\n", + "Step= 99, Dmax= 8.2e-02 nm, Epot= -5.61793e+04 Fmax= 1.30159e+03, atom= 3207\n", + "Step= 100, Dmax= 9.9e-02 nm, Epot= -5.62395e+04 Fmax= 1.73043e+03, atom= 3306\n", + "Step= 101, Dmax= 1.2e-01 nm, Epot= -5.63205e+04 Fmax= 3.38021e+02, atom= 2922\n", + "Step= 102, Dmax= 1.4e-01 nm, Epot= -5.63321e+04 Fmax= 3.14597e+03, atom= 3306\n", + "Step= 103, Dmax= 1.7e-01 nm, Epot= -5.66195e+04 Fmax= 9.63577e+02, atom= 3306\n", + "Step= 105, Dmax= 1.0e-01 nm, Epot= -5.66649e+04 Fmax= 2.46338e+03, atom= 3207\n", + "Step= 106, Dmax= 1.2e-01 nm, Epot= -5.66681e+04 Fmax= 2.93470e+03, atom= 3528\n", + "Step= 107, Dmax= 1.5e-01 nm, Epot= -5.67116e+04 Fmax= 9.98182e+02, atom= 3015\n", + "Step= 108, Dmax= 1.8e-01 nm, Epot= -5.67160e+04 Fmax= 4.01710e+03, atom= 3568\n", + "Step= 109, Dmax= 2.1e-01 nm, Epot= -5.67314e+04 Fmax= 2.60014e+03, atom= 4623\n", + "Step= 110, Dmax= 2.6e-01 nm, Epot= -5.68128e+04 Fmax= 1.55369e+03, atom= 4632\n", + "Step= 112, Dmax= 1.5e-01 nm, Epot= -5.69097e+04 Fmax= 9.06986e+02, atom= 4624\n", + "Step= 114, Dmax= 9.2e-02 nm, Epot= -5.70090e+04 Fmax= 5.23911e+02, atom= 4624\n", + "Step= 116, Dmax= 5.5e-02 nm, Epot= -5.70881e+04 Fmax= 4.07709e+02, atom= 4625\n", + "Step= 117, Dmax= 6.6e-02 nm, Epot= -5.71193e+04 Fmax= 7.37738e+02, atom= 4625\n", + "Step= 118, Dmax= 7.9e-02 nm, Epot= -5.71803e+04 Fmax= 7.59541e+02, atom= 4625\n", + "Step= 119, Dmax= 9.5e-02 nm, Epot= -5.72119e+04 Fmax= 8.99682e+02, atom= 4625\n", + "Step= 121, Dmax= 5.7e-02 nm, Epot= -5.73265e+04 Fmax= 2.51483e+02, atom= 2558\n", + "Step= 123, Dmax= 3.4e-02 nm, Epot= -5.73747e+04 Fmax= 4.44440e+02, atom= 2558\n", + "Step= 124, Dmax= 4.1e-02 nm, Epot= -5.74121e+04 Fmax= 3.55337e+02, atom= 4635\n", + "Step= 125, Dmax= 4.9e-02 nm, Epot= -5.74287e+04 Fmax= 1.20535e+03, atom= 285\n", + "Step= 126, Dmax= 5.9e-02 nm, Epot= -5.74910e+04 Fmax= 3.55226e+02, atom= 285\n", + "Step= 127, Dmax= 7.1e-02 nm, Epot= -5.75302e+04 Fmax= 1.48864e+03, atom= 285\n", + "Step= 128, Dmax= 8.5e-02 nm, Epot= -5.75701e+04 Fmax= 6.22858e+02, atom= 4635\n", + "Step= 130, Dmax= 5.1e-02 nm, Epot= -5.76114e+04 Fmax= 3.83218e+02, atom= 5043\n", + "Step= 131, Dmax= 6.1e-02 nm, Epot= -5.76603e+04 Fmax= 4.35957e+02, atom= 5043\n", + "Step= 133, Dmax= 3.7e-02 nm, Epot= -5.76969e+04 Fmax= 3.00286e+02, atom= 4635\n", + "Step= 134, Dmax= 4.4e-02 nm, Epot= -5.77359e+04 Fmax= 3.85366e+02, atom= 285\n", + "Step= 135, Dmax= 5.3e-02 nm, Epot= -5.77624e+04 Fmax= 7.50828e+02, atom= 285\n", + "Step= 136, Dmax= 6.4e-02 nm, Epot= -5.77981e+04 Fmax= 4.54376e+02, atom= 285\n", + "Step= 138, Dmax= 3.8e-02 nm, Epot= -5.78377e+04 Fmax= 1.40492e+02, atom= 5043\n", + "Step= 139, Dmax= 4.6e-02 nm, Epot= -5.78694e+04 Fmax= 7.93461e+02, atom= 4635\n", + "Step= 140, Dmax= 5.5e-02 nm, Epot= -5.79361e+04 Fmax= 6.63909e+02, atom= 285\n", + "Step= 141, Dmax= 6.6e-02 nm, Epot= -5.79552e+04 Fmax= 5.89226e+02, atom= 285\n", + "Step= 142, Dmax= 7.9e-02 nm, Epot= -5.79725e+04 Fmax= 9.40391e+02, atom= 285\n", + "Step= 143, Dmax= 9.5e-02 nm, Epot= -5.79907e+04 Fmax= 7.07770e+02, atom= 285\n", + "Step= 145, Dmax= 5.7e-02 nm, Epot= -5.80467e+04 Fmax= 2.48711e+02, atom= 5043\n", + "Step= 147, Dmax= 3.4e-02 nm, Epot= -5.80828e+04 Fmax= 1.80194e+02, atom= 4634\n", + "Step= 149, Dmax= 2.1e-02 nm, Epot= -5.81124e+04 Fmax= 1.76968e+02, atom= 4634\n", + "Step= 150, Dmax= 2.5e-02 nm, Epot= -5.81382e+04 Fmax= 2.74294e+02, atom= 2558\n", + "Step= 151, Dmax= 3.0e-02 nm, Epot= -5.81669e+04 Fmax= 2.65196e+02, atom= 2558\n", + "Step= 152, Dmax= 3.5e-02 nm, Epot= -5.81878e+04 Fmax= 3.79214e+02, atom= 2558\n", + "Step= 153, Dmax= 4.3e-02 nm, Epot= -5.82143e+04 Fmax= 3.92706e+02, atom= 2558\n", + "Step= 154, Dmax= 5.1e-02 nm, Epot= -5.82281e+04 Fmax= 5.24798e+02, atom= 2558\n", + "Step= 155, Dmax= 6.1e-02 nm, Epot= -5.82503e+04 Fmax= 5.79046e+02, atom= 2558\n", + "Step= 156, Dmax= 7.4e-02 nm, Epot= -5.82509e+04 Fmax= 7.28714e+02, atom= 2558\n", + "Step= 157, Dmax= 8.8e-02 nm, Epot= -5.82588e+04 Fmax= 8.45931e+02, atom= 2558\n", + "Step= 159, Dmax= 5.3e-02 nm, Epot= -5.83439e+04 Fmax= 2.05454e+02, atom= 2858\n", + "Step= 160, Dmax= 6.4e-02 nm, Epot= -5.83443e+04 Fmax= 1.29098e+03, atom= 285\n", + "Step= 161, Dmax= 7.6e-02 nm, Epot= -5.84063e+04 Fmax= 3.91486e+02, atom= 4635\n", + "Step= 163, Dmax= 4.6e-02 nm, Epot= -5.84326e+04 Fmax= 2.44490e+02, atom= 285\n", + "Step= 165, Dmax= 2.7e-02 nm, Epot= -5.84581e+04 Fmax= 2.18521e+02, atom= 2855\n", + "Step= 166, Dmax= 3.3e-02 nm, Epot= -5.84788e+04 Fmax= 2.95386e+02, atom= 285\n", + "Step= 167, Dmax= 4.0e-02 nm, Epot= -5.84927e+04 Fmax= 3.83630e+02, atom= 2558\n", + "Step= 168, Dmax= 4.7e-02 nm, Epot= -5.85106e+04 Fmax= 4.59339e+02, atom= 2558\n", + "Step= 169, Dmax= 5.7e-02 nm, Epot= -5.85206e+04 Fmax= 5.41944e+02, atom= 2558\n", + "Step= 170, Dmax= 6.8e-02 nm, Epot= -5.85312e+04 Fmax= 6.62982e+02, atom= 2558\n", + "Step= 172, Dmax= 4.1e-02 nm, Epot= -5.85911e+04 Fmax= 1.11736e+02, atom= 2858\n", + "Step= 173, Dmax= 4.9e-02 nm, Epot= -5.86252e+04 Fmax= 8.80132e+02, atom= 285\n", + "Step= 174, Dmax= 5.9e-02 nm, Epot= -5.86674e+04 Fmax= 2.93543e+02, atom= 285\n", + "Step= 176, Dmax= 3.5e-02 nm, Epot= -5.86879e+04 Fmax= 2.57437e+02, atom= 285\n", + "Step= 177, Dmax= 4.3e-02 nm, Epot= -5.86965e+04 Fmax= 4.14149e+02, atom= 285\n", + "Step= 178, Dmax= 5.1e-02 nm, Epot= -5.87122e+04 Fmax= 4.88773e+02, atom= 285\n", + "Step= 179, Dmax= 6.1e-02 nm, Epot= -5.87183e+04 Fmax= 5.02784e+02, atom= 285\n", + "Step= 181, Dmax= 3.7e-02 nm, Epot= -5.87685e+04 Fmax= 1.24716e+02, atom= 2558\n", + "Step= 182, Dmax= 4.4e-02 nm, Epot= -5.87783e+04 Fmax= 6.32760e+02, atom= 2558\n", + "Step= 183, Dmax= 5.3e-02 nm, Epot= -5.88269e+04 Fmax= 2.78799e+02, atom= 2558\n", + "Step= 185, Dmax= 3.2e-02 nm, Epot= -5.88438e+04 Fmax= 2.67023e+02, atom= 2558\n", + "Step= 186, Dmax= 3.8e-02 nm, Epot= -5.88562e+04 Fmax= 3.92228e+02, atom= 2558\n", + "Step= 187, Dmax= 4.6e-02 nm, Epot= -5.88719e+04 Fmax= 3.94399e+02, atom= 2558\n", + "Step= 188, Dmax= 5.5e-02 nm, Epot= -5.88777e+04 Fmax= 5.51790e+02, atom= 2558\n", + "Step= 189, Dmax= 6.6e-02 nm, Epot= -5.88898e+04 Fmax= 5.74763e+02, atom= 2558\n", + "Step= 191, Dmax= 3.9e-02 nm, Epot= -5.89313e+04 Fmax= 9.24066e+01, atom= 2558\n", + "Step= 192, Dmax= 4.7e-02 nm, Epot= -5.89464e+04 Fmax= 7.09055e+02, atom= 2558\n", + "Step= 193, Dmax= 5.7e-02 nm, Epot= -5.89983e+04 Fmax= 2.72586e+02, atom= 2558\n", + "Step= 195, Dmax= 3.4e-02 nm, Epot= -5.90113e+04 Fmax= 3.12088e+02, atom= 2558\n", + "Step= 196, Dmax= 4.1e-02 nm, Epot= -5.90177e+04 Fmax= 3.89366e+02, atom= 2558\n", + "Step= 197, Dmax= 4.9e-02 nm, Epot= -5.90259e+04 Fmax= 4.71057e+02, atom= 2750\n", + "Step= 199, Dmax= 2.9e-02 nm, Epot= -5.90633e+04 Fmax= 1.07989e+02, atom= 2750\n", + "Step= 200, Dmax= 3.5e-02 nm, Epot= -5.90842e+04 Fmax= 6.97884e+02, atom= 2750\n", + "Step= 201, Dmax= 4.2e-02 nm, Epot= -5.91077e+04 Fmax= 1.90523e+02, atom= 2750\n", + "Step= 203, Dmax= 2.5e-02 nm, Epot= -5.91226e+04 Fmax= 2.20171e+02, atom= 2750\n", + "Step= 204, Dmax= 3.1e-02 nm, Epot= -5.91348e+04 Fmax= 2.94176e+02, atom= 2750\n", + "Step= 205, Dmax= 3.7e-02 nm, Epot= -5.91476e+04 Fmax= 3.56281e+02, atom= 2750\n", + "Step= 206, Dmax= 4.4e-02 nm, Epot= -5.91563e+04 Fmax= 3.82359e+02, atom= 2750\n", + "Step= 207, Dmax= 5.3e-02 nm, Epot= -5.91628e+04 Fmax= 5.88973e+02, atom= 2750\n", + "Step= 208, Dmax= 6.3e-02 nm, Epot= -5.91732e+04 Fmax= 4.85093e+02, atom= 2750\n", + "Step= 210, Dmax= 3.8e-02 nm, Epot= -5.92039e+04 Fmax= 1.35743e+02, atom= 1037\n", + "Step= 211, Dmax= 4.6e-02 nm, Epot= -5.92141e+04 Fmax= 5.65706e+02, atom= 1037\n", + "Step= 212, Dmax= 5.5e-02 nm, Epot= -5.92410e+04 Fmax= 4.54354e+02, atom= 1037\n", + "Step= 214, Dmax= 3.3e-02 nm, Epot= -5.92579e+04 Fmax= 1.66848e+02, atom= 2750\n", + "Step= 215, Dmax= 3.9e-02 nm, Epot= -5.92647e+04 Fmax= 6.44873e+02, atom= 2750\n", + "Step= 216, Dmax= 4.7e-02 nm, Epot= -5.92871e+04 Fmax= 2.43525e+02, atom= 2750\n", + "Step= 218, Dmax= 2.8e-02 nm, Epot= -5.93006e+04 Fmax= 1.95952e+02, atom= 2750\n", + "Step= 219, Dmax= 3.4e-02 nm, Epot= -5.93089e+04 Fmax= 3.67029e+02, atom= 2750\n", + "Step= 220, Dmax= 4.1e-02 nm, Epot= -5.93240e+04 Fmax= 3.34144e+02, atom= 2750\n", + "Step= 221, Dmax= 4.9e-02 nm, Epot= -5.93247e+04 Fmax= 4.66065e+02, atom= 1037\n", + "Step= 222, Dmax= 5.9e-02 nm, Epot= -5.93346e+04 Fmax= 5.60595e+02, atom= 1037\n", + "Step= 224, Dmax= 3.5e-02 nm, Epot= -5.93648e+04 Fmax= 1.09633e+02, atom= 2750\n", + "Step= 225, Dmax= 4.2e-02 nm, Epot= -5.93780e+04 Fmax= 8.31451e+02, atom= 2750\n", + "Step= 226, Dmax= 5.1e-02 nm, Epot= -5.94053e+04 Fmax= 2.09115e+02, atom= 2750\n", + "Step= 228, Dmax= 3.1e-02 nm, Epot= -5.94176e+04 Fmax= 2.62302e+02, atom= 2750\n", + "Step= 229, Dmax= 3.7e-02 nm, Epot= -5.94262e+04 Fmax= 3.36118e+02, atom= 2750\n", + "Step= 230, Dmax= 4.4e-02 nm, Epot= -5.94357e+04 Fmax= 4.10895e+02, atom= 2750\n", + "Step= 231, Dmax= 5.3e-02 nm, Epot= -5.94403e+04 Fmax= 4.45711e+02, atom= 2750\n", + "Step= 233, Dmax= 3.2e-02 nm, Epot= -5.94655e+04 Fmax= 7.20466e+01, atom= 1037\n", + "Step= 234, Dmax= 3.8e-02 nm, Epot= -5.94950e+04 Fmax= 4.87951e+02, atom= 1037\n", + "Step= 235, Dmax= 4.6e-02 nm, Epot= -5.95155e+04 Fmax= 3.33452e+02, atom= 1037\n", + "Step= 237, Dmax= 2.7e-02 nm, Epot= -5.95271e+04 Fmax= 1.38156e+02, atom= 2750\n", + "Step= 238, Dmax= 3.3e-02 nm, Epot= -5.95330e+04 Fmax= 5.13054e+02, atom= 2750\n", + "Step= 239, Dmax= 3.9e-02 nm, Epot= -5.95524e+04 Fmax= 2.04268e+02, atom= 2750\n", + "Step= 241, Dmax= 2.4e-02 nm, Epot= -5.95633e+04 Fmax= 1.66953e+02, atom= 2750\n", + "Step= 242, Dmax= 2.8e-02 nm, Epot= -5.95715e+04 Fmax= 2.97517e+02, atom= 2750\n", + "Step= 243, Dmax= 3.4e-02 nm, Epot= -5.95832e+04 Fmax= 2.83477e+02, atom= 1037\n", + "Step= 244, Dmax= 4.1e-02 nm, Epot= -5.95869e+04 Fmax= 3.94152e+02, atom= 1037\n", + "Step= 245, Dmax= 4.9e-02 nm, Epot= -5.95965e+04 Fmax= 4.43375e+02, atom= 1037\n", + "Step= 247, Dmax= 2.9e-02 nm, Epot= -5.96171e+04 Fmax= 8.59002e+01, atom= 2750\n", + "Step= 248, Dmax= 3.5e-02 nm, Epot= -5.96313e+04 Fmax= 6.37273e+02, atom= 2750\n", + "Step= 249, Dmax= 4.2e-02 nm, Epot= -5.96541e+04 Fmax= 1.76496e+02, atom= 2750\n", + "Step= 251, Dmax= 2.5e-02 nm, Epot= -5.96643e+04 Fmax= 2.22371e+02, atom= 2750\n", + "Step= 252, Dmax= 3.0e-02 nm, Epot= -5.96723e+04 Fmax= 2.74291e+02, atom= 2750\n", + "Step= 253, Dmax= 3.7e-02 nm, Epot= -5.96804e+04 Fmax= 3.39338e+02, atom= 2750\n", + "Step= 254, Dmax= 4.4e-02 nm, Epot= -5.96857e+04 Fmax= 3.71865e+02, atom= 2750\n", + "Step= 255, Dmax= 5.3e-02 nm, Epot= -5.96876e+04 Fmax= 5.34522e+02, atom= 2750\n", + "Step= 256, Dmax= 6.3e-02 nm, Epot= -5.96929e+04 Fmax= 4.90829e+02, atom= 2750\n", + "Step= 258, Dmax= 3.8e-02 nm, Epot= -5.97230e+04 Fmax= 1.29100e+02, atom= 1037\n", + "Step= 259, Dmax= 4.5e-02 nm, Epot= -5.97247e+04 Fmax= 5.78329e+02, atom= 1037\n", + "Step= 260, Dmax= 5.5e-02 nm, Epot= -5.97496e+04 Fmax= 3.53992e+02, atom= 1037\n", + "Step= 262, Dmax= 3.3e-02 nm, Epot= -5.97610e+04 Fmax= 1.91255e+02, atom= 1037\n", + "Step= 264, Dmax= 2.0e-02 nm, Epot= -5.97701e+04 Fmax= 1.35681e+02, atom= 1037\n", + "Step= 265, Dmax= 2.4e-02 nm, Epot= -5.97786e+04 Fmax= 2.54210e+02, atom= 1037\n", + "Step= 266, Dmax= 2.8e-02 nm, Epot= -5.97881e+04 Fmax= 2.22014e+02, atom= 1037\n", + "Step= 267, Dmax= 3.4e-02 nm, Epot= -5.97931e+04 Fmax= 3.36883e+02, atom= 1037\n", + "Step= 268, Dmax= 4.1e-02 nm, Epot= -5.98018e+04 Fmax= 3.49815e+02, atom= 1037\n", + "Step= 269, Dmax= 4.9e-02 nm, Epot= -5.98032e+04 Fmax= 4.53508e+02, atom= 1037\n", + "Step= 270, Dmax= 5.9e-02 nm, Epot= -5.98085e+04 Fmax= 5.35072e+02, atom= 1037\n", + "Step= 272, Dmax= 3.5e-02 nm, Epot= -5.98330e+04 Fmax= 8.22722e+01, atom= 2750\n", + "Step= 273, Dmax= 4.2e-02 nm, Epot= -5.98371e+04 Fmax= 8.31920e+02, atom= 2750\n", + "Step= 274, Dmax= 5.1e-02 nm, Epot= -5.98695e+04 Fmax= 1.78990e+02, atom= 2750\n", + "Step= 276, Dmax= 3.0e-02 nm, Epot= -5.98776e+04 Fmax= 2.87462e+02, atom= 2750\n", + "Step= 277, Dmax= 3.6e-02 nm, Epot= -5.98843e+04 Fmax= 3.00568e+02, atom= 2750\n", + "Step= 278, Dmax= 4.4e-02 nm, Epot= -5.98884e+04 Fmax= 4.18449e+02, atom= 2750\n", + "Step= 279, Dmax= 5.3e-02 nm, Epot= -5.98928e+04 Fmax= 4.22419e+02, atom= 2750\n", + "Step= 281, Dmax= 3.2e-02 nm, Epot= -5.99127e+04 Fmax= 8.00841e+01, atom= 1037\n", + "Step= 282, Dmax= 3.8e-02 nm, Epot= -5.99217e+04 Fmax= 5.07395e+02, atom= 1037\n", + "Step= 283, Dmax= 4.5e-02 nm, Epot= -5.99439e+04 Fmax= 2.62831e+02, atom= 1037\n", + "Step= 285, Dmax= 2.7e-02 nm, Epot= -5.99519e+04 Fmax= 1.83905e+02, atom= 1037\n", + "Step= 286, Dmax= 3.3e-02 nm, Epot= -5.99549e+04 Fmax= 3.78590e+02, atom= 1037\n", + "Step= 287, Dmax= 3.9e-02 nm, Epot= -5.99652e+04 Fmax= 2.74147e+02, atom= 1037\n", + "Step= 289, Dmax= 2.4e-02 nm, Epot= -5.99761e+04 Fmax= 1.13455e+02, atom= 1037\n", + "Step= 290, Dmax= 2.8e-02 nm, Epot= -5.99826e+04 Fmax= 3.45366e+02, atom= 1037\n", + "Step= 291, Dmax= 3.4e-02 nm, Epot= -5.99945e+04 Fmax= 2.19360e+02, atom= 1037\n", + "Step= 293, Dmax= 2.0e-02 nm, Epot= -6.00023e+04 Fmax= 1.17656e+02, atom= 1037\n", + "Step= 294, Dmax= 2.4e-02 nm, Epot= -6.00091e+04 Fmax= 3.00515e+02, atom= 1037\n", + "Step= 295, Dmax= 2.9e-02 nm, Epot= -6.00184e+04 Fmax= 1.87183e+02, atom= 1037\n", + "Step= 296, Dmax= 3.5e-02 nm, Epot= -6.00195e+04 Fmax= 4.17089e+02, atom= 1037\n", + "Step= 297, Dmax= 4.2e-02 nm, Epot= -6.00310e+04 Fmax= 2.84840e+02, atom= 1037\n", + "Step= 299, Dmax= 2.5e-02 nm, Epot= -6.00418e+04 Fmax= 1.31955e+02, atom= 1037\n", + "Step= 300, Dmax= 3.0e-02 nm, Epot= -6.00463e+04 Fmax= 3.60137e+02, atom= 1037\n", + "Step= 301, Dmax= 3.6e-02 nm, Epot= -6.00579e+04 Fmax= 2.45266e+02, atom= 1037\n", + "Step= 303, Dmax= 2.2e-02 nm, Epot= -6.00661e+04 Fmax= 1.16807e+02, atom= 1037\n", + "Step= 304, Dmax= 2.6e-02 nm, Epot= -6.00720e+04 Fmax= 3.33042e+02, atom= 1037\n", + "Step= 305, Dmax= 3.1e-02 nm, Epot= -6.00822e+04 Fmax= 1.91207e+02, atom= 1037\n", + "Step= 307, Dmax= 1.9e-02 nm, Epot= -6.00896e+04 Fmax= 1.22868e+02, atom= 1037\n", + "Step= 308, Dmax= 2.3e-02 nm, Epot= -6.00962e+04 Fmax= 2.45731e+02, atom= 1037\n", + "Step= 309, Dmax= 2.7e-02 nm, Epot= -6.01039e+04 Fmax= 2.08716e+02, atom= 1037\n", + "Step= 310, Dmax= 3.3e-02 nm, Epot= -6.01076e+04 Fmax= 3.23587e+02, atom= 1037\n", + "Step= 311, Dmax= 3.9e-02 nm, Epot= -6.01146e+04 Fmax= 3.30965e+02, atom= 1037\n", + "Step= 312, Dmax= 4.7e-02 nm, Epot= -6.01152e+04 Fmax= 4.35908e+02, atom= 1037\n", + "Step= 313, Dmax= 5.6e-02 nm, Epot= -6.01193e+04 Fmax= 5.06340e+02, atom= 1037\n", + "Step= 315, Dmax= 3.4e-02 nm, Epot= -6.01402e+04 Fmax= 6.74224e+01, atom= 2750\n", + "Step= 317, Dmax= 2.0e-02 nm, Epot= -6.01506e+04 Fmax= 2.75903e+02, atom= 1037\n", + "Step= 318, Dmax= 2.4e-02 nm, Epot= -6.01599e+04 Fmax= 1.34990e+02, atom= 1037\n", + "Step= 319, Dmax= 2.9e-02 nm, Epot= -6.01621e+04 Fmax= 3.70568e+02, atom= 1037\n", + "Step= 320, Dmax= 3.5e-02 nm, Epot= -6.01737e+04 Fmax= 2.16357e+02, atom= 1037\n", + "Step= 322, Dmax= 2.1e-02 nm, Epot= -6.01817e+04 Fmax= 1.31919e+02, atom= 1037\n", + "Step= 323, Dmax= 2.5e-02 nm, Epot= -6.01867e+04 Fmax= 2.79645e+02, atom= 1037\n", + "Step= 324, Dmax= 3.0e-02 nm, Epot= -6.01951e+04 Fmax= 2.25485e+02, atom= 1037\n", + "Step= 325, Dmax= 3.6e-02 nm, Epot= -6.01964e+04 Fmax= 3.67171e+02, atom= 1037\n", + "Step= 326, Dmax= 4.4e-02 nm, Epot= -6.02041e+04 Fmax= 3.60232e+02, atom= 1037\n", + "Step= 328, Dmax= 2.6e-02 nm, Epot= -6.02166e+04 Fmax= 7.92455e+01, atom= 1037\n", + "Step= 329, Dmax= 3.1e-02 nm, Epot= -6.02207e+04 Fmax= 4.79290e+02, atom= 1037\n", + "Step= 330, Dmax= 3.8e-02 nm, Epot= -6.02388e+04 Fmax= 1.65514e+02, atom= 1037\n", + "Step= 332, Dmax= 2.3e-02 nm, Epot= -6.02444e+04 Fmax= 2.13497e+02, atom= 1037\n", + "Step= 333, Dmax= 2.7e-02 nm, Epot= -6.02497e+04 Fmax= 2.34472e+02, atom= 1037\n", + "Step= 334, Dmax= 3.3e-02 nm, Epot= -6.02538e+04 Fmax= 3.14438e+02, atom= 1037\n", + "Step= 335, Dmax= 3.9e-02 nm, Epot= -6.02584e+04 Fmax= 3.29824e+02, atom= 1037\n", + "Step= 336, Dmax= 4.7e-02 nm, Epot= -6.02588e+04 Fmax= 4.61035e+02, atom= 1037\n", + "Step= 337, Dmax= 5.6e-02 nm, Epot= -6.02622e+04 Fmax= 4.64117e+02, atom= 1037\n", + "Step= 339, Dmax= 3.4e-02 nm, Epot= -6.02836e+04 Fmax= 8.26266e+01, atom= 1037\n", + "Step= 340, Dmax= 4.1e-02 nm, Epot= -6.02865e+04 Fmax= 5.54988e+02, atom= 1037\n", + "Step= 341, Dmax= 4.9e-02 nm, Epot= -6.03081e+04 Fmax= 2.47292e+02, atom= 1037\n", + "Step= 343, Dmax= 2.9e-02 nm, Epot= -6.03138e+04 Fmax= 2.30271e+02, atom= 1037\n", + "Step= 344, Dmax= 3.5e-02 nm, Epot= -6.03161e+04 Fmax= 3.58030e+02, atom= 1037\n", + "Step= 345, Dmax= 4.2e-02 nm, Epot= -6.03217e+04 Fmax= 3.34048e+02, atom= 1037\n", + "Step= 347, Dmax= 2.5e-02 nm, Epot= -6.03334e+04 Fmax= 7.76801e+01, atom= 1037\n", + "Step= 348, Dmax= 3.0e-02 nm, Epot= -6.03398e+04 Fmax= 4.07179e+02, atom= 1037\n", + "Step= 349, Dmax= 3.6e-02 nm, Epot= -6.03535e+04 Fmax= 1.90604e+02, atom= 1037\n", + "Step= 351, Dmax= 2.2e-02 nm, Epot= -6.03590e+04 Fmax= 1.67562e+02, atom= 1037\n", + "Step= 352, Dmax= 2.6e-02 nm, Epot= -6.03628e+04 Fmax= 2.72241e+02, atom= 1037\n", + "Step= 353, Dmax= 3.1e-02 nm, Epot= -6.03686e+04 Fmax= 2.45528e+02, atom= 1037\n", + "Step= 354, Dmax= 3.8e-02 nm, Epot= -6.03690e+04 Fmax= 3.89593e+02, atom= 1037\n", + "Step= 355, Dmax= 4.5e-02 nm, Epot= -6.03747e+04 Fmax= 3.56036e+02, atom= 1037\n", + "Step= 357, Dmax= 2.7e-02 nm, Epot= -6.03881e+04 Fmax= 8.61068e+01, atom= 1037\n", + "Step= 358, Dmax= 3.3e-02 nm, Epot= -6.03886e+04 Fmax= 4.35313e+02, atom= 1037\n", + "Step= 359, Dmax= 3.9e-02 nm, Epot= -6.04053e+04 Fmax= 2.07639e+02, atom= 1037\n", + "Step= 361, Dmax= 2.3e-02 nm, Epot= -6.04109e+04 Fmax= 1.78364e+02, atom= 1037\n", + "Step= 362, Dmax= 2.8e-02 nm, Epot= -6.04121e+04 Fmax= 2.95268e+02, atom= 1037\n", + "Step= 363, Dmax= 3.4e-02 nm, Epot= -6.04179e+04 Fmax= 2.62369e+02, atom= 1037\n", + "Step= 365, Dmax= 2.0e-02 nm, Epot= -6.04286e+04 Fmax= 7.02098e+01, atom= 1037\n", + "Step= 367, Dmax= 1.2e-02 nm, Epot= -6.04340e+04 Fmax= 1.27299e+02, atom= 1037\n", + "Step= 368, Dmax= 1.5e-02 nm, Epot= -6.04391e+04 Fmax= 1.16376e+02, atom= 1037\n", + "Step= 369, Dmax= 1.7e-02 nm, Epot= -6.04420e+04 Fmax= 1.70247e+02, atom= 1037\n", + "Step= 370, Dmax= 2.1e-02 nm, Epot= -6.04457e+04 Fmax= 1.82795e+02, atom= 1949\n", + "Step= 372, Dmax= 1.3e-02 nm, Epot= -6.04557e+04 Fmax= 3.24653e+01, atom= 1223\n", + "Step= 373, Dmax= 1.5e-02 nm, Epot= -6.04636e+04 Fmax= 2.56892e+02, atom= 1223\n", + "Step= 374, Dmax= 1.8e-02 nm, Epot= -6.04776e+04 Fmax= 7.03043e+01, atom= 1223\n", + "Step= 376, Dmax= 1.1e-02 nm, Epot= -6.04828e+04 Fmax= 1.18501e+02, atom= 1223\n", + "Step= 377, Dmax= 1.3e-02 nm, Epot= -6.04876e+04 Fmax= 1.07331e+02, atom= 1223\n", + "Step= 378, Dmax= 1.6e-02 nm, Epot= -6.04915e+04 Fmax= 1.70629e+02, atom= 1223\n", + "Step= 379, Dmax= 1.9e-02 nm, Epot= -6.04965e+04 Fmax= 1.56634e+02, atom= 1223\n", + "Step= 380, Dmax= 2.3e-02 nm, Epot= -6.04986e+04 Fmax= 2.41043e+02, atom= 1223\n", + "Step= 381, Dmax= 2.7e-02 nm, Epot= -6.05037e+04 Fmax= 2.29850e+02, atom= 1223\n", + "Step= 383, Dmax= 1.6e-02 nm, Epot= -6.05126e+04 Fmax= 5.26314e+01, atom= 1223\n", + "Step= 384, Dmax= 1.9e-02 nm, Epot= -6.05193e+04 Fmax= 2.92343e+02, atom= 1223\n", + "Step= 385, Dmax= 2.3e-02 nm, Epot= -6.05295e+04 Fmax= 1.30780e+02, atom= 1223\n", + "Step= 387, Dmax= 1.4e-02 nm, Epot= -6.05342e+04 Fmax= 1.05053e+02, atom= 1223\n", + "Step= 388, Dmax= 1.7e-02 nm, Epot= -6.05381e+04 Fmax= 1.89563e+02, atom= 1223\n", + "Step= 389, Dmax= 2.0e-02 nm, Epot= -6.05433e+04 Fmax= 1.57603e+02, atom= 1223\n", + "Step= 390, Dmax= 2.4e-02 nm, Epot= -6.05448e+04 Fmax= 2.65033e+02, atom= 1223\n", + "Step= 391, Dmax= 2.9e-02 nm, Epot= -6.05503e+04 Fmax= 2.37203e+02, atom= 1223\n", + "Step= 393, Dmax= 1.7e-02 nm, Epot= -6.05586e+04 Fmax= 6.57889e+01, atom= 1223\n", + "Step= 394, Dmax= 2.1e-02 nm, Epot= -6.05627e+04 Fmax= 3.05352e+02, atom= 1223\n", + "Step= 395, Dmax= 2.5e-02 nm, Epot= -6.05727e+04 Fmax= 1.44005e+02, atom= 1223\n", + "Step= 397, Dmax= 1.5e-02 nm, Epot= -6.05773e+04 Fmax= 1.08536e+02, atom= 1223\n", + "Step= 398, Dmax= 1.8e-02 nm, Epot= -6.05807e+04 Fmax= 2.07503e+02, atom= 1223\n", + "Step= 399, Dmax= 2.2e-02 nm, Epot= -6.05861e+04 Fmax= 1.64592e+02, atom= 1223\n", + "Step= 400, Dmax= 2.6e-02 nm, Epot= -6.05864e+04 Fmax= 2.88908e+02, atom= 1223\n", + "Step= 401, Dmax= 3.1e-02 nm, Epot= -6.05924e+04 Fmax= 2.49418e+02, atom= 1223\n", + "Step= 403, Dmax= 1.9e-02 nm, Epot= -6.06012e+04 Fmax= 7.42693e+01, atom= 1223\n", + "Step= 404, Dmax= 2.3e-02 nm, Epot= -6.06030e+04 Fmax= 3.24604e+02, atom= 1223\n", + "Step= 405, Dmax= 2.7e-02 nm, Epot= -6.06140e+04 Fmax= 1.57066e+02, atom= 1223\n", + "Step= 407, Dmax= 1.6e-02 nm, Epot= -6.06188e+04 Fmax= 1.13301e+02, atom= 1223\n", + "Step= 408, Dmax= 1.9e-02 nm, Epot= -6.06213e+04 Fmax= 2.26259e+02, atom= 1223\n", + "Step= 409, Dmax= 2.3e-02 nm, Epot= -6.06271e+04 Fmax= 1.72987e+02, atom= 1223\n", + "Step= 411, Dmax= 1.4e-02 nm, Epot= -6.06328e+04 Fmax= 6.94849e+01, atom= 1223\n", + "Step= 412, Dmax= 1.7e-02 nm, Epot= -6.06371e+04 Fmax= 2.19846e+02, atom= 1223\n", + "Step= 413, Dmax= 2.0e-02 nm, Epot= -6.06437e+04 Fmax= 1.33677e+02, atom= 1223\n", + "Step= 414, Dmax= 2.4e-02 nm, Epot= -6.06437e+04 Fmax= 2.86011e+02, atom= 1223\n", + "Step= 415, Dmax= 2.9e-02 nm, Epot= -6.06508e+04 Fmax= 2.16489e+02, atom= 1223\n", + "Step= 417, Dmax= 1.7e-02 nm, Epot= -6.06582e+04 Fmax= 7.43573e+01, atom= 1223\n", + "Step= 418, Dmax= 2.1e-02 nm, Epot= -6.06584e+04 Fmax= 3.06738e+02, atom= 1223\n", + "Step= 419, Dmax= 2.5e-02 nm, Epot= -6.06699e+04 Fmax= 1.31746e+02, atom= 1223\n", + "Step= 421, Dmax= 1.5e-02 nm, Epot= -6.06743e+04 Fmax= 1.24125e+02, atom= 1223\n", + "Step= 422, Dmax= 1.8e-02 nm, Epot= -6.06772e+04 Fmax= 1.85336e+02, atom= 1223\n", + "Step= 423, Dmax= 2.2e-02 nm, Epot= -6.06812e+04 Fmax= 1.91020e+02, atom= 1223\n", + "Step= 424, Dmax= 2.6e-02 nm, Epot= -6.06825e+04 Fmax= 2.56809e+02, atom= 1223\n", + "Step= 425, Dmax= 3.1e-02 nm, Epot= -6.06852e+04 Fmax= 2.81063e+02, atom= 1223\n", + "Step= 427, Dmax= 1.9e-02 nm, Epot= -6.06969e+04 Fmax= 5.07303e+01, atom= 2326\n", + "Step= 428, Dmax= 2.2e-02 nm, Epot= -6.07028e+04 Fmax= 3.54027e+02, atom= 2326\n", + "Step= 429, Dmax= 2.7e-02 nm, Epot= -6.07137e+04 Fmax= 1.30348e+02, atom= 1223\n", + "Step= 431, Dmax= 1.6e-02 nm, Epot= -6.07179e+04 Fmax= 1.33923e+02, atom= 1223\n", + "Step= 432, Dmax= 1.9e-02 nm, Epot= -6.07204e+04 Fmax= 1.96251e+02, atom= 1223\n", + "Step= 433, Dmax= 2.3e-02 nm, Epot= -6.07244e+04 Fmax= 2.06369e+02, atom= 1223\n", + "Step= 434, Dmax= 2.8e-02 nm, Epot= -6.07254e+04 Fmax= 2.73626e+02, atom= 1223\n", + "Step= 435, Dmax= 3.4e-02 nm, Epot= -6.07282e+04 Fmax= 3.02467e+02, atom= 1223\n", + "Step= 437, Dmax= 2.0e-02 nm, Epot= -6.07402e+04 Fmax= 6.05849e+01, atom= 2326\n", + "Step= 438, Dmax= 2.4e-02 nm, Epot= -6.07457e+04 Fmax= 3.65725e+02, atom= 2326\n", + "Step= 439, Dmax= 2.9e-02 nm, Epot= -6.07549e+04 Fmax= 1.42202e+02, atom= 2326\n", + "Step= 441, Dmax= 1.7e-02 nm, Epot= -6.07592e+04 Fmax= 1.38473e+02, atom= 1223\n", + "Step= 442, Dmax= 2.1e-02 nm, Epot= -6.07611e+04 Fmax= 2.15298e+02, atom= 1223\n", + "Step= 443, Dmax= 2.5e-02 nm, Epot= -6.07657e+04 Fmax= 2.15387e+02, atom= 1223\n", + "Step= 445, Dmax= 1.5e-02 nm, Epot= -6.07728e+04 Fmax= 5.21423e+01, atom= 2326\n", + "Step= 446, Dmax= 1.8e-02 nm, Epot= -6.07796e+04 Fmax= 2.56476e+02, atom= 2326\n", + "Step= 447, Dmax= 2.2e-02 nm, Epot= -6.07864e+04 Fmax= 1.17198e+02, atom= 1223\n", + "Step= 449, Dmax= 1.3e-02 nm, Epot= -6.07907e+04 Fmax= 9.99643e+01, atom= 1223\n", + "Step= 450, Dmax= 1.6e-02 nm, Epot= -6.07940e+04 Fmax= 1.64265e+02, atom= 1223\n", + "Step= 451, Dmax= 1.9e-02 nm, Epot= -6.07984e+04 Fmax= 1.60225e+02, atom= 1223\n", + "Step= 452, Dmax= 2.2e-02 nm, Epot= -6.08005e+04 Fmax= 2.22581e+02, atom= 1223\n", + "Step= 453, Dmax= 2.7e-02 nm, Epot= -6.08042e+04 Fmax= 2.41085e+02, atom= 1223\n", + "Step= 454, Dmax= 3.2e-02 nm, Epot= -6.08045e+04 Fmax= 3.11641e+02, atom= 1223\n", + "Step= 455, Dmax= 3.9e-02 nm, Epot= -6.08066e+04 Fmax= 3.48347e+02, atom= 1223\n", + "Step= 457, Dmax= 2.3e-02 nm, Epot= -6.08208e+04 Fmax= 6.99340e+01, atom= 2326\n", + "Step= 458, Dmax= 2.8e-02 nm, Epot= -6.08238e+04 Fmax= 4.30790e+02, atom= 2326\n", + "Step= 459, Dmax= 3.4e-02 nm, Epot= -6.08347e+04 Fmax= 1.58143e+02, atom= 2326\n", + "Step= 461, Dmax= 2.0e-02 nm, Epot= -6.08390e+04 Fmax= 1.59487e+02, atom= 2327\n", + "Step= 462, Dmax= 2.4e-02 nm, Epot= -6.08398e+04 Fmax= 2.41392e+02, atom= 1223\n", + "Step= 463, Dmax= 2.9e-02 nm, Epot= -6.08440e+04 Fmax= 2.52208e+02, atom= 1223\n", + "Step= 465, Dmax= 1.7e-02 nm, Epot= -6.08533e+04 Fmax= 6.02601e+01, atom= 2326\n", + "Step= 466, Dmax= 2.1e-02 nm, Epot= -6.08591e+04 Fmax= 2.91071e+02, atom= 2326\n", + "Step= 467, Dmax= 2.5e-02 nm, Epot= -6.08663e+04 Fmax= 1.35117e+02, atom= 2326\n", + "Step= 469, Dmax= 1.5e-02 nm, Epot= -6.08708e+04 Fmax= 1.09440e+02, atom= 2327\n", + "Step= 470, Dmax= 1.8e-02 nm, Epot= -6.08733e+04 Fmax= 1.90966e+02, atom= 1223\n", + "Step= 471, Dmax= 2.2e-02 nm, Epot= -6.08780e+04 Fmax= 1.81492e+02, atom= 1223\n", + "Step= 472, Dmax= 2.6e-02 nm, Epot= -6.08789e+04 Fmax= 2.58389e+02, atom= 1223\n", + "Step= 473, Dmax= 3.1e-02 nm, Epot= -6.08827e+04 Fmax= 2.73250e+02, atom= 1223\n", + "Step= 475, Dmax= 1.9e-02 nm, Epot= -6.08927e+04 Fmax= 5.96241e+01, atom= 2326\n", + "Step= 476, Dmax= 2.2e-02 nm, Epot= -6.08978e+04 Fmax= 3.29611e+02, atom= 2326\n", + "Step= 477, Dmax= 2.7e-02 nm, Epot= -6.09063e+04 Fmax= 1.34986e+02, atom= 2326\n", + "Step= 479, Dmax= 1.6e-02 nm, Epot= -6.09107e+04 Fmax= 1.24750e+02, atom= 2327\n", + "Step= 480, Dmax= 1.9e-02 nm, Epot= -6.09128e+04 Fmax= 1.97233e+02, atom= 1223\n", + "Step= 481, Dmax= 2.3e-02 nm, Epot= -6.09170e+04 Fmax= 2.01198e+02, atom= 1223\n", + "Step= 482, Dmax= 2.8e-02 nm, Epot= -6.09176e+04 Fmax= 2.70444e+02, atom= 1223\n", + "Step= 483, Dmax= 3.3e-02 nm, Epot= -6.09205e+04 Fmax= 2.98919e+02, atom= 1223\n", + "Step= 485, Dmax= 2.0e-02 nm, Epot= -6.09324e+04 Fmax= 6.28237e+01, atom= 2326\n", + "Step= 486, Dmax= 2.4e-02 nm, Epot= -6.09374e+04 Fmax= 3.51108e+02, atom= 2326\n", + "Step= 487, Dmax= 2.9e-02 nm, Epot= -6.09460e+04 Fmax= 1.44706e+02, atom= 2326\n", + "Step= 489, Dmax= 1.7e-02 nm, Epot= -6.09503e+04 Fmax= 1.35641e+02, atom= 2327\n", + "Step= 490, Dmax= 2.1e-02 nm, Epot= -6.09523e+04 Fmax= 2.04670e+02, atom= 2327\n", + "Step= 491, Dmax= 2.5e-02 nm, Epot= -6.09560e+04 Fmax= 2.16173e+02, atom= 1223\n", + "Step= 493, Dmax= 1.5e-02 nm, Epot= -6.09637e+04 Fmax= 5.23354e+01, atom= 2326\n", + "Step= 494, Dmax= 1.8e-02 nm, Epot= -6.09703e+04 Fmax= 2.48278e+02, atom= 2326\n", + "Step= 495, Dmax= 2.2e-02 nm, Epot= -6.09767e+04 Fmax= 1.17648e+02, atom= 2326\n", + "Step= 497, Dmax= 1.3e-02 nm, Epot= -6.09810e+04 Fmax= 9.57970e+01, atom= 2327\n", + "Step= 498, Dmax= 1.6e-02 nm, Epot= -6.09842e+04 Fmax= 1.56906e+02, atom= 1223\n", + "Step= 499, Dmax= 1.9e-02 nm, Epot= -6.09882e+04 Fmax= 1.64292e+02, atom= 1223\n", + "Step= 500, Dmax= 2.2e-02 nm, Epot= -6.09903e+04 Fmax= 2.12035e+02, atom= 1223\n", + "Step= 501, Dmax= 2.7e-02 nm, Epot= -6.09931e+04 Fmax= 2.46997e+02, atom= 1223\n", + "Step= 502, Dmax= 3.2e-02 nm, Epot= -6.09936e+04 Fmax= 2.96341e+02, atom= 1223\n", + "Step= 503, Dmax= 3.9e-02 nm, Epot= -6.09937e+04 Fmax= 3.56965e+02, atom= 1223\n", + "Step= 505, Dmax= 2.3e-02 nm, Epot= -6.10108e+04 Fmax= 6.71921e+01, atom= 2326\n", + "Step= 506, Dmax= 2.8e-02 nm, Epot= -6.10157e+04 Fmax= 4.04859e+02, atom= 2326\n", + "Step= 507, Dmax= 3.3e-02 nm, Epot= -6.10247e+04 Fmax= 1.62177e+02, atom= 2326\n", + "Step= 509, Dmax= 2.0e-02 nm, Epot= -6.10290e+04 Fmax= 1.63104e+02, atom= 2327\n", + "Step= 510, Dmax= 2.4e-02 nm, Epot= -6.10306e+04 Fmax= 2.28723e+02, atom= 2327\n", + "Step= 511, Dmax= 2.9e-02 nm, Epot= -6.10336e+04 Fmax= 2.46947e+02, atom= 2327\n", + "Step= 513, Dmax= 1.7e-02 nm, Epot= -6.10428e+04 Fmax= 6.12178e+01, atom= 2326\n", + "Step= 514, Dmax= 2.1e-02 nm, Epot= -6.10473e+04 Fmax= 2.91723e+02, atom= 2326\n", + "Step= 515, Dmax= 2.5e-02 nm, Epot= -6.10550e+04 Fmax= 1.31883e+02, atom= 2326\n", + "Step= 517, Dmax= 1.5e-02 nm, Epot= -6.10593e+04 Fmax= 1.15556e+02, atom= 2327\n", + "Step= 518, Dmax= 1.8e-02 nm, Epot= -6.10619e+04 Fmax= 1.74574e+02, atom= 2327\n", + "Step= 519, Dmax= 2.2e-02 nm, Epot= -6.10655e+04 Fmax= 1.83451e+02, atom= 2327\n", + "Step= 520, Dmax= 2.6e-02 nm, Epot= -6.10659e+04 Fmax= 2.47827e+02, atom= 2327\n", + "Step= 521, Dmax= 3.1e-02 nm, Epot= -6.10684e+04 Fmax= 2.73296e+02, atom= 1223\n", + "Step= 523, Dmax= 1.9e-02 nm, Epot= -6.10802e+04 Fmax= 6.18504e+01, atom= 2326\n", + "Step= 524, Dmax= 2.2e-02 nm, Epot= -6.10843e+04 Fmax= 3.14941e+02, atom= 2326\n", + "Step= 525, Dmax= 2.7e-02 nm, Epot= -6.10925e+04 Fmax= 1.38163e+02, atom= 2326\n", + "Step= 527, Dmax= 1.6e-02 nm, Epot= -6.10968e+04 Fmax= 1.27977e+02, atom= 2327\n", + "Step= 528, Dmax= 1.9e-02 nm, Epot= -6.10990e+04 Fmax= 1.84856e+02, atom= 2327\n", + "Step= 529, Dmax= 2.3e-02 nm, Epot= -6.11021e+04 Fmax= 1.99339e+02, atom= 2327\n", + "Step= 531, Dmax= 1.4e-02 nm, Epot= -6.11093e+04 Fmax= 4.64262e+01, atom= 2326\n", + "Step= 532, Dmax= 1.7e-02 nm, Epot= -6.11156e+04 Fmax= 2.30252e+02, atom= 2326\n", + "Step= 533, Dmax= 2.0e-02 nm, Epot= -6.11221e+04 Fmax= 1.07528e+02, atom= 2326\n", + "Step= 535, Dmax= 1.2e-02 nm, Epot= -6.11259e+04 Fmax= 9.38625e+01, atom= 2327\n", + "Step= 536, Dmax= 1.4e-02 nm, Epot= -6.11291e+04 Fmax= 1.40430e+02, atom= 2327\n", + "Step= 537, Dmax= 1.7e-02 nm, Epot= -6.11325e+04 Fmax= 1.48252e+02, atom= 2327\n", + "Step= 538, Dmax= 2.1e-02 nm, Epot= -6.11340e+04 Fmax= 1.97714e+02, atom= 2327\n", + "Step= 539, Dmax= 2.5e-02 nm, Epot= -6.11365e+04 Fmax= 2.16855e+02, atom= 1223\n", + "Step= 541, Dmax= 1.5e-02 nm, Epot= -6.11456e+04 Fmax= 4.98271e+01, atom= 2326\n", + "Step= 542, Dmax= 1.8e-02 nm, Epot= -6.11506e+04 Fmax= 2.48533e+02, atom= 2326\n", + "Step= 543, Dmax= 2.2e-02 nm, Epot= -6.11577e+04 Fmax= 1.13798e+02, atom= 2326\n", + "Step= 545, Dmax= 1.3e-02 nm, Epot= -6.11615e+04 Fmax= 1.02535e+02, atom= 2327\n", + "Step= 546, Dmax= 1.5e-02 nm, Epot= -6.11641e+04 Fmax= 1.49348e+02, atom= 2327\n", + "Step= 547, Dmax= 1.9e-02 nm, Epot= -6.11672e+04 Fmax= 1.60635e+02, atom= 2327\n", + "Step= 548, Dmax= 2.2e-02 nm, Epot= -6.11681e+04 Fmax= 2.10958e+02, atom= 2327\n", + "Step= 549, Dmax= 2.7e-02 nm, Epot= -6.11699e+04 Fmax= 2.31711e+02, atom= 2327\n", + "Step= 551, Dmax= 1.6e-02 nm, Epot= -6.11808e+04 Fmax= 5.42368e+01, atom= 2326\n", + "Step= 552, Dmax= 1.9e-02 nm, Epot= -6.11837e+04 Fmax= 2.69126e+02, atom= 2326\n", + "Step= 553, Dmax= 2.3e-02 nm, Epot= -6.11920e+04 Fmax= 1.20699e+02, atom= 2326\n", + "Step= 555, Dmax= 1.4e-02 nm, Epot= -6.11958e+04 Fmax= 1.12091e+02, atom= 2327\n", + "Step= 556, Dmax= 1.7e-02 nm, Epot= -6.11980e+04 Fmax= 1.57795e+02, atom= 2327\n", + "Step= 557, Dmax= 2.0e-02 nm, Epot= -6.12007e+04 Fmax= 1.74921e+02, atom= 2327\n", + "Step= 558, Dmax= 2.4e-02 nm, Epot= -6.12009e+04 Fmax= 2.23417e+02, atom= 2327\n", + "Step= 559, Dmax= 2.9e-02 nm, Epot= -6.12016e+04 Fmax= 2.51672e+02, atom= 2327\n", + "Step= 561, Dmax= 1.7e-02 nm, Epot= -6.12149e+04 Fmax= 5.52209e+01, atom= 2326\n", + "Step= 562, Dmax= 2.1e-02 nm, Epot= -6.12168e+04 Fmax= 2.93120e+02, atom= 2326\n", + "Step= 563, Dmax= 2.5e-02 nm, Epot= -6.12263e+04 Fmax= 1.26087e+02, atom= 2326\n", + "Step= 565, Dmax= 1.5e-02 nm, Epot= -6.12300e+04 Fmax= 1.24136e+02, atom= 2327\n", + "Step= 566, Dmax= 1.8e-02 nm, Epot= -6.12320e+04 Fmax= 1.65719e+02, atom= 2327\n", + "Step= 567, Dmax= 2.1e-02 nm, Epot= -6.12341e+04 Fmax= 1.91486e+02, atom= 2327\n", + "Step= 568, Dmax= 2.6e-02 nm, Epot= -6.12342e+04 Fmax= 2.35788e+02, atom= 2327\n", + "Step= 570, Dmax= 1.5e-02 nm, Epot= -6.12457e+04 Fmax= 3.28485e+01, atom= 1949\n", + "Step= 571, Dmax= 1.9e-02 nm, Epot= -6.12528e+04 Fmax= 3.12952e+02, atom= 1949\n", + "Step= 572, Dmax= 2.2e-02 nm, Epot= -6.12635e+04 Fmax= 8.37420e+01, atom= 1949\n", + "Step= 574, Dmax= 1.3e-02 nm, Epot= -6.12669e+04 Fmax= 1.46378e+02, atom= 1949\n", + "Step= 575, Dmax= 1.6e-02 nm, Epot= -6.12704e+04 Fmax= 1.24146e+02, atom= 1949\n", + "Step= 576, Dmax= 1.9e-02 nm, Epot= -6.12724e+04 Fmax= 2.11671e+02, atom= 1949\n", + "Step= 577, Dmax= 2.3e-02 nm, Epot= -6.12763e+04 Fmax= 1.78723e+02, atom= 1949\n", + "Step= 579, Dmax= 1.4e-02 nm, Epot= -6.12815e+04 Fmax= 5.08404e+01, atom= 1949\n", + "Step= 580, Dmax= 1.7e-02 nm, Epot= -6.12853e+04 Fmax= 2.25402e+02, atom= 1949\n", + "Step= 581, Dmax= 2.0e-02 nm, Epot= -6.12922e+04 Fmax= 1.14717e+02, atom= 1949\n", + "Step= 583, Dmax= 1.2e-02 nm, Epot= -6.12957e+04 Fmax= 8.96617e+01, atom= 1949\n", + "Step= 584, Dmax= 1.4e-02 nm, Epot= -6.12986e+04 Fmax= 1.61616e+02, atom= 1949\n", + "Step= 585, Dmax= 1.7e-02 nm, Epot= -6.13024e+04 Fmax= 1.31872e+02, atom= 1949\n", + "Step= 586, Dmax= 2.1e-02 nm, Epot= -6.13036e+04 Fmax= 2.31553e+02, atom= 1949\n", + "Step= 587, Dmax= 2.5e-02 nm, Epot= -6.13080e+04 Fmax= 1.89964e+02, atom= 1949\n", + "Step= 589, Dmax= 1.5e-02 nm, Epot= -6.13136e+04 Fmax= 5.63080e+01, atom= 1949\n", + "Step= 590, Dmax= 1.8e-02 nm, Epot= -6.13161e+04 Fmax= 2.41869e+02, atom= 1949\n", + "Step= 591, Dmax= 2.1e-02 nm, Epot= -6.13239e+04 Fmax= 1.23513e+02, atom= 1949\n", + "Step= 593, Dmax= 1.3e-02 nm, Epot= -6.13275e+04 Fmax= 9.63505e+01, atom= 1949\n", + "Step= 594, Dmax= 1.5e-02 nm, Epot= -6.13300e+04 Fmax= 1.73277e+02, atom= 1949\n", + "Step= 595, Dmax= 1.9e-02 nm, Epot= -6.13339e+04 Fmax= 1.42028e+02, atom= 1949\n", + "Step= 596, Dmax= 2.2e-02 nm, Epot= -6.13347e+04 Fmax= 2.48073e+02, atom= 1949\n", + "Step= 597, Dmax= 2.7e-02 nm, Epot= -6.13392e+04 Fmax= 2.04293e+02, atom= 1949\n", + "Step= 599, Dmax= 1.6e-02 nm, Epot= -6.13453e+04 Fmax= 5.91080e+01, atom= 1949\n", + "Step= 600, Dmax= 1.9e-02 nm, Epot= -6.13467e+04 Fmax= 2.61541e+02, atom= 1949\n", + "Step= 601, Dmax= 2.3e-02 nm, Epot= -6.13554e+04 Fmax= 1.30293e+02, atom= 1949\n", + "Step= 603, Dmax= 1.4e-02 nm, Epot= -6.13590e+04 Fmax= 1.05596e+02, atom= 1949\n", + "Step= 604, Dmax= 1.7e-02 nm, Epot= -6.13612e+04 Fmax= 1.83230e+02, atom= 1949\n", + "Step= 605, Dmax= 2.0e-02 nm, Epot= -6.13651e+04 Fmax= 1.54879e+02, atom= 1949\n", + "Step= 606, Dmax= 2.4e-02 nm, Epot= -6.13653e+04 Fmax= 2.63165e+02, atom= 1949\n", + "Step= 607, Dmax= 2.9e-02 nm, Epot= -6.13698e+04 Fmax= 2.21558e+02, atom= 1949\n", + "Step= 609, Dmax= 1.7e-02 nm, Epot= -6.13767e+04 Fmax= 6.02873e+01, atom= 1949\n", + "Step= 611, Dmax= 1.0e-02 nm, Epot= -6.13804e+04 Fmax= 1.15753e+02, atom= 1949\n", + "Step= 612, Dmax= 1.2e-02 nm, Epot= -6.13838e+04 Fmax= 9.54349e+01, atom= 1949\n", + "Step= 613, Dmax= 1.5e-02 nm, Epot= -6.13864e+04 Fmax= 1.54037e+02, atom= 1949\n", + "Step= 614, Dmax= 1.8e-02 nm, Epot= -6.13899e+04 Fmax= 1.50894e+02, atom= 1949\n", + "Step= 615, Dmax= 2.1e-02 nm, Epot= -6.13913e+04 Fmax= 2.07060e+02, atom= 1949\n", + "Step= 616, Dmax= 2.6e-02 nm, Epot= -6.13939e+04 Fmax= 2.35138e+02, atom= 1949\n", + "Step= 617, Dmax= 3.1e-02 nm, Epot= -6.13943e+04 Fmax= 2.78445e+02, atom= 1949\n", + "Step= 619, Dmax= 1.8e-02 nm, Epot= -6.14049e+04 Fmax= 2.74896e+01, atom= 3323\n", + "Step= 620, Dmax= 2.2e-02 nm, Epot= -6.14121e+04 Fmax= 3.33049e+02, atom= 3323\n", + "Step= 621, Dmax= 2.7e-02 nm, Epot= -6.14272e+04 Fmax= 1.25677e+02, atom= 1949\n", + "Step= 623, Dmax= 1.6e-02 nm, Epot= -6.14299e+04 Fmax= 1.41946e+02, atom= 1949\n", + "Step= 624, Dmax= 1.9e-02 nm, Epot= -6.14319e+04 Fmax= 1.91541e+02, atom= 1949\n", + "Step= 625, Dmax= 2.3e-02 nm, Epot= -6.14346e+04 Fmax= 1.97188e+02, atom= 1949\n", + "Step= 627, Dmax= 1.4e-02 nm, Epot= -6.14412e+04 Fmax= 3.12574e+01, atom= 3323\n", + "Step= 628, Dmax= 1.7e-02 nm, Epot= -6.14471e+04 Fmax= 2.47294e+02, atom= 1949\n", + "Step= 629, Dmax= 2.0e-02 nm, Epot= -6.14568e+04 Fmax= 9.19825e+01, atom= 1949\n", + "Step= 631, Dmax= 1.2e-02 nm, Epot= -6.14598e+04 Fmax= 1.09206e+02, atom= 1949\n", + "Step= 632, Dmax= 1.4e-02 nm, Epot= -6.14627e+04 Fmax= 1.36560e+02, atom= 1949\n", + "Step= 633, Dmax= 1.7e-02 nm, Epot= -6.14654e+04 Fmax= 1.53138e+02, atom= 1949\n", + "Step= 634, Dmax= 2.1e-02 nm, Epot= -6.14674e+04 Fmax= 2.01566e+02, atom= 1949\n", + "Step= 635, Dmax= 2.5e-02 nm, Epot= -6.14699e+04 Fmax= 2.13372e+02, atom= 1949\n", + "Step= 637, Dmax= 1.5e-02 nm, Epot= -6.14770e+04 Fmax= 3.05146e+01, atom= 3323\n", + "Step= 638, Dmax= 1.8e-02 nm, Epot= -6.14823e+04 Fmax= 2.71011e+02, atom= 1949\n", + "Step= 639, Dmax= 2.1e-02 nm, Epot= -6.14939e+04 Fmax= 9.39666e+01, atom= 1949\n", + "Step= 641, Dmax= 1.3e-02 nm, Epot= -6.14968e+04 Fmax= 1.21082e+02, atom= 1949\n", + "Step= 642, Dmax= 1.5e-02 nm, Epot= -6.14997e+04 Fmax= 1.42449e+02, atom= 1949\n", + "Step= 643, Dmax= 1.8e-02 nm, Epot= -6.15021e+04 Fmax= 1.67905e+02, atom= 1949\n", + "Step= 644, Dmax= 2.2e-02 nm, Epot= -6.15040e+04 Fmax= 2.12542e+02, atom= 1949\n", + "Step= 645, Dmax= 2.7e-02 nm, Epot= -6.15060e+04 Fmax= 2.31949e+02, atom= 1949\n", + "Step= 647, Dmax= 1.6e-02 nm, Epot= -6.15144e+04 Fmax= 3.02890e+01, atom= 3323\n", + "Step= 648, Dmax= 1.9e-02 nm, Epot= -6.15187e+04 Fmax= 2.87664e+02, atom= 1949\n", + "Step= 649, Dmax= 2.3e-02 nm, Epot= -6.15322e+04 Fmax= 1.07222e+02, atom= 1949\n", + "Step= 651, Dmax= 1.4e-02 nm, Epot= -6.15352e+04 Fmax= 1.23671e+02, atom= 1949\n", + "Step= 652, Dmax= 1.7e-02 nm, Epot= -6.15376e+04 Fmax= 1.60224e+02, atom= 1949\n", + "Step= 653, Dmax= 2.0e-02 nm, Epot= -6.15403e+04 Fmax= 1.73212e+02, atom= 1949\n", + "Step= 654, Dmax= 2.4e-02 nm, Epot= -6.15413e+04 Fmax= 2.36454e+02, atom= 1949\n", + "Step= 655, Dmax= 2.9e-02 nm, Epot= -6.15439e+04 Fmax= 2.40930e+02, atom= 1949\n", + "Step= 657, Dmax= 1.7e-02 nm, Epot= -6.15530e+04 Fmax= 3.99922e+01, atom= 3323\n", + "Step= 659, Dmax= 1.0e-02 nm, Epot= -6.15576e+04 Fmax= 1.33768e+02, atom= 1949\n", + "Step= 660, Dmax= 1.2e-02 nm, Epot= -6.15620e+04 Fmax= 7.56548e+01, atom= 1949\n", + "Step= 661, Dmax= 1.5e-02 nm, Epot= -6.15640e+04 Fmax= 1.71268e+02, atom= 1949\n", + "Step= 662, Dmax= 1.8e-02 nm, Epot= -6.15687e+04 Fmax= 1.29578e+02, atom= 1949\n", + "Step= 664, Dmax= 1.1e-02 nm, Epot= -6.15731e+04 Fmax= 5.24324e+01, atom= 1949\n", + "Step= 665, Dmax= 1.3e-02 nm, Epot= -6.15767e+04 Fmax= 1.67527e+02, atom= 1949\n", + "Step= 666, Dmax= 1.5e-02 nm, Epot= -6.15815e+04 Fmax= 9.30733e+01, atom= 1949\n", + "Step= 667, Dmax= 1.8e-02 nm, Epot= -6.15824e+04 Fmax= 2.25481e+02, atom= 1949\n", + "Step= 668, Dmax= 2.2e-02 nm, Epot= -6.15882e+04 Fmax= 1.47792e+02, atom= 1949\n", + "Step= 670, Dmax= 1.3e-02 nm, Epot= -6.15926e+04 Fmax= 7.13658e+01, atom= 1949\n", + "Step= 671, Dmax= 1.6e-02 nm, Epot= -6.15947e+04 Fmax= 1.92535e+02, atom= 1949\n", + "Step= 672, Dmax= 1.9e-02 nm, Epot= -6.16001e+04 Fmax= 1.28400e+02, atom= 1949\n", + "Step= 674, Dmax= 1.1e-02 nm, Epot= -6.16041e+04 Fmax= 6.58039e+01, atom= 1949\n", + "Step= 675, Dmax= 1.4e-02 nm, Epot= -6.16072e+04 Fmax= 1.69507e+02, atom= 1949\n", + "Step= 676, Dmax= 1.7e-02 nm, Epot= -6.16117e+04 Fmax= 1.09017e+02, atom= 1949\n", + "Step= 677, Dmax= 2.0e-02 nm, Epot= -6.16123e+04 Fmax= 2.32233e+02, atom= 1949\n", + "Step= 678, Dmax= 2.4e-02 nm, Epot= -6.16177e+04 Fmax= 1.67062e+02, atom= 1949\n", + "Step= 680, Dmax= 1.4e-02 nm, Epot= -6.16228e+04 Fmax= 6.73887e+01, atom= 1949\n", + "Step= 681, Dmax= 1.7e-02 nm, Epot= -6.16243e+04 Fmax= 2.15799e+02, atom= 1949\n", + "Step= 682, Dmax= 2.1e-02 nm, Epot= -6.16309e+04 Fmax= 1.28582e+02, atom= 1949\n", + "Step= 684, Dmax= 1.2e-02 nm, Epot= -6.16349e+04 Fmax= 7.97385e+01, atom= 1949\n", + "Step= 685, Dmax= 1.5e-02 nm, Epot= -6.16372e+04 Fmax= 1.72885e+02, atom= 1949\n", + "Step= 686, Dmax= 1.8e-02 nm, Epot= -6.16416e+04 Fmax= 1.25784e+02, atom= 1949\n", + "Step= 687, Dmax= 2.1e-02 nm, Epot= -6.16417e+04 Fmax= 2.40575e+02, atom= 1949\n", + "Step= 688, Dmax= 2.6e-02 nm, Epot= -6.16469e+04 Fmax= 1.87556e+02, atom= 1949\n", + "Step= 690, Dmax= 1.5e-02 nm, Epot= -6.16529e+04 Fmax= 6.60799e+01, atom= 3323\n", + "Step= 691, Dmax= 1.8e-02 nm, Epot= -6.16537e+04 Fmax= 2.40106e+02, atom= 3323\n", + "Step= 692, Dmax= 2.2e-02 nm, Epot= -6.16616e+04 Fmax= 1.29555e+02, atom= 3323\n", + "Step= 694, Dmax= 1.3e-02 nm, Epot= -6.16654e+04 Fmax= 9.36283e+01, atom= 3323\n", + "Step= 695, Dmax= 1.6e-02 nm, Epot= -6.16674e+04 Fmax= 1.74793e+02, atom= 3323\n", + "Step= 696, Dmax= 1.9e-02 nm, Epot= -6.16715e+04 Fmax= 1.46095e+02, atom= 3323\n", + "Step= 698, Dmax= 1.1e-02 nm, Epot= -6.16762e+04 Fmax= 4.50594e+01, atom= 3323\n", + "Step= 699, Dmax= 1.4e-02 nm, Epot= -6.16805e+04 Fmax= 1.84908e+02, atom= 3323\n", + "Step= 700, Dmax= 1.6e-02 nm, Epot= -6.16862e+04 Fmax= 9.14170e+01, atom= 3323\n", + "Step= 702, Dmax= 9.9e-03 nm, Epot= -6.16895e+04 Fmax= 7.54193e+01, atom= 3323\n", + "Step= 703, Dmax= 1.2e-02 nm, Epot= -6.16926e+04 Fmax= 1.24684e+02, atom= 3323\n", + "Step= 704, Dmax= 1.4e-02 nm, Epot= -6.16961e+04 Fmax= 1.14940e+02, atom= 3323\n", + "Step= 705, Dmax= 1.7e-02 nm, Epot= -6.16980e+04 Fmax= 1.74170e+02, atom= 3323\n", + "Step= 706, Dmax= 2.1e-02 nm, Epot= -6.17014e+04 Fmax= 1.70701e+02, atom= 3323\n", + "Step= 707, Dmax= 2.5e-02 nm, Epot= -6.17016e+04 Fmax= 2.46551e+02, atom= 3323\n", + "Step= 708, Dmax= 3.0e-02 nm, Epot= -6.17043e+04 Fmax= 2.49177e+02, atom= 3323\n", + "Step= 710, Dmax= 1.8e-02 nm, Epot= -6.17140e+04 Fmax= 4.56564e+01, atom= 3323\n", + "Step= 711, Dmax= 2.1e-02 nm, Epot= -6.17147e+04 Fmax= 3.10156e+02, atom= 3323\n", + "Step= 712, Dmax= 2.6e-02 nm, Epot= -6.17275e+04 Fmax= 1.18057e+02, atom= 3323\n", + "Step= 714, Dmax= 1.5e-02 nm, Epot= -6.17303e+04 Fmax= 1.40059e+02, atom= 3323\n", + "Step= 715, Dmax= 1.8e-02 nm, Epot= -6.17327e+04 Fmax= 1.69299e+02, atom= 3323\n", + "Step= 716, Dmax= 2.2e-02 nm, Epot= -6.17346e+04 Fmax= 2.00894e+02, atom= 3323\n", + "Step= 717, Dmax= 2.6e-02 nm, Epot= -6.17358e+04 Fmax= 2.46036e+02, atom= 3323\n", + "Step= 718, Dmax= 3.2e-02 nm, Epot= -6.17362e+04 Fmax= 2.85767e+02, atom= 3323\n", + "Step= 720, Dmax= 1.9e-02 nm, Epot= -6.17488e+04 Fmax= 3.10433e+01, atom= 3323\n", + "Step= 721, Dmax= 2.3e-02 nm, Epot= -6.17512e+04 Fmax= 3.54161e+02, atom= 3323\n", + "Step= 722, Dmax= 2.7e-02 nm, Epot= -6.17691e+04 Fmax= 1.10459e+02, atom= 3323\n", + "Step= 724, Dmax= 1.6e-02 nm, Epot= -6.17708e+04 Fmax= 1.67762e+02, atom= 3323\n", + "Step= 725, Dmax= 2.0e-02 nm, Epot= -6.17742e+04 Fmax= 1.65501e+02, atom= 3323\n", + "Step= 727, Dmax= 1.2e-02 nm, Epot= -6.17800e+04 Fmax= 3.57628e+01, atom= 3323\n", + "Step= 728, Dmax= 1.4e-02 nm, Epot= -6.17848e+04 Fmax= 2.05701e+02, atom= 3323\n", + "Step= 729, Dmax= 1.7e-02 nm, Epot= -6.17919e+04 Fmax= 8.54245e+01, atom= 3323\n", + "Step= 731, Dmax= 1.0e-02 nm, Epot= -6.17950e+04 Fmax= 8.67985e+01, atom= 3323\n", + "Step= 732, Dmax= 1.2e-02 nm, Epot= -6.17978e+04 Fmax= 1.21109e+02, atom= 3323\n", + "Step= 733, Dmax= 1.5e-02 nm, Epot= -6.18008e+04 Fmax= 1.27346e+02, atom= 3323\n", + "Step= 734, Dmax= 1.8e-02 nm, Epot= -6.18025e+04 Fmax= 1.70965e+02, atom= 3323\n", + "Step= 735, Dmax= 2.1e-02 nm, Epot= -6.18049e+04 Fmax= 1.87542e+02, atom= 3323\n", + "Step= 736, Dmax= 2.5e-02 nm, Epot= -6.18051e+04 Fmax= 2.40863e+02, atom= 3323\n", + "Step= 737, Dmax= 3.1e-02 nm, Epot= -6.18060e+04 Fmax= 2.76327e+02, atom= 3323\n", + "Step= 739, Dmax= 1.8e-02 nm, Epot= -6.18181e+04 Fmax= 3.75260e+01, atom= 3323\n", + "Step= 741, Dmax= 1.1e-02 nm, Epot= -6.18229e+04 Fmax= 1.43857e+02, atom= 3323\n", + "Step= 742, Dmax= 1.3e-02 nm, Epot= -6.18272e+04 Fmax= 8.13268e+01, atom= 3323\n", + "Step= 743, Dmax= 1.6e-02 nm, Epot= -6.18282e+04 Fmax= 1.86414e+02, atom= 3323\n", + "Step= 744, Dmax= 1.9e-02 nm, Epot= -6.18330e+04 Fmax= 1.36189e+02, atom= 3323\n", + "Step= 746, Dmax= 1.1e-02 nm, Epot= -6.18373e+04 Fmax= 5.46422e+01, atom= 3323\n", + "Step= 747, Dmax= 1.4e-02 nm, Epot= -6.18394e+04 Fmax= 1.77559e+02, atom= 3323\n", + "Step= 748, Dmax= 1.6e-02 nm, Epot= -6.18449e+04 Fmax= 9.81546e+01, atom= 3323\n", + "Step= 750, Dmax= 9.9e-03 nm, Epot= -6.18481e+04 Fmax= 6.92657e+01, atom= 3323\n", + "Step= 751, Dmax= 1.2e-02 nm, Epot= -6.18505e+04 Fmax= 1.29277e+02, atom= 3323\n", + "Step= 752, Dmax= 1.4e-02 nm, Epot= -6.18538e+04 Fmax= 1.11387e+02, atom= 3323\n", + "Step= 753, Dmax= 1.7e-02 nm, Epot= -6.18547e+04 Fmax= 1.76156e+02, atom= 3323\n", + "Step= 754, Dmax= 2.0e-02 nm, Epot= -6.18577e+04 Fmax= 1.69428e+02, atom= 3323\n", + "Step= 756, Dmax= 1.2e-02 nm, Epot= -6.18638e+04 Fmax= 3.54448e+01, atom= 3323\n", + "Step= 757, Dmax= 1.5e-02 nm, Epot= -6.18662e+04 Fmax= 2.16367e+02, atom= 3323\n", + "Step= 758, Dmax= 1.8e-02 nm, Epot= -6.18749e+04 Fmax= 8.04779e+01, atom= 3323\n", + "Step= 760, Dmax= 1.1e-02 nm, Epot= -6.18775e+04 Fmax= 9.98588e+01, atom= 3323\n", + "Step= 761, Dmax= 1.3e-02 nm, Epot= -6.18799e+04 Fmax= 1.13861e+02, atom= 3323\n", + "Step= 762, Dmax= 1.5e-02 nm, Epot= -6.18816e+04 Fmax= 1.44921e+02, atom= 3323\n", + "Step= 763, Dmax= 1.8e-02 nm, Epot= -6.18834e+04 Fmax= 1.63846e+02, atom= 3323\n", + "Step= 764, Dmax= 2.2e-02 nm, Epot= -6.18835e+04 Fmax= 2.07417e+02, atom= 3323\n", + "Step= 765, Dmax= 2.6e-02 nm, Epot= -6.18839e+04 Fmax= 2.38270e+02, atom= 3323\n", + "Step= 767, Dmax= 1.6e-02 nm, Epot= -6.18959e+04 Fmax= 3.25907e+01, atom= 3323\n", + "Step= 769, Dmax= 9.5e-03 nm, Epot= -6.18999e+04 Fmax= 1.23018e+02, atom= 3323\n", + "Step= 770, Dmax= 1.1e-02 nm, Epot= -6.19041e+04 Fmax= 7.19840e+01, atom= 3323\n", + "Step= 771, Dmax= 1.4e-02 nm, Epot= -6.19044e+04 Fmax= 1.58267e+02, atom= 3323\n", + "Step= 772, Dmax= 1.6e-02 nm, Epot= -6.19089e+04 Fmax= 1.21307e+02, atom= 3323\n", + "Step= 774, Dmax= 9.8e-03 nm, Epot= -6.19134e+04 Fmax= 4.35690e+01, atom= 3323\n", + "Step= 775, Dmax= 1.2e-02 nm, Epot= -6.19146e+04 Fmax= 1.59358e+02, atom= 3323\n", + "Step= 776, Dmax= 1.4e-02 nm, Epot= -6.19206e+04 Fmax= 7.88613e+01, atom= 3323\n", + "Step= 778, Dmax= 8.5e-03 nm, Epot= -6.19235e+04 Fmax= 6.66403e+01, atom= 3323\n", + "Step= 779, Dmax= 1.0e-02 nm, Epot= -6.19255e+04 Fmax= 1.04174e+02, atom= 3323\n", + "Step= 780, Dmax= 1.2e-02 nm, Epot= -6.19282e+04 Fmax= 1.04693e+02, atom= 3323\n", + "Step= 781, Dmax= 1.5e-02 nm, Epot= -6.19292e+04 Fmax= 1.42981e+02, atom= 3323\n", + "Step= 782, Dmax= 1.8e-02 nm, Epot= -6.19310e+04 Fmax= 1.57064e+02, atom= 1040\n", + "Step= 784, Dmax= 1.1e-02 nm, Epot= -6.19380e+04 Fmax= 2.27104e+01, atom= 1040\n", + "Step= 785, Dmax= 1.3e-02 nm, Epot= -6.19430e+04 Fmax= 1.90449e+02, atom= 1040\n", + "Step= 786, Dmax= 1.5e-02 nm, Epot= -6.19515e+04 Fmax= 6.69500e+01, atom= 1040\n", + "Step= 788, Dmax= 9.1e-03 nm, Epot= -6.19538e+04 Fmax= 8.98881e+01, atom= 1040\n", + "Step= 789, Dmax= 1.1e-02 nm, Epot= -6.19563e+04 Fmax= 9.69127e+01, atom= 1040\n", + "Step= 790, Dmax= 1.3e-02 nm, Epot= -6.19578e+04 Fmax= 1.27878e+02, atom= 1040\n", + "Step= 791, Dmax= 1.6e-02 nm, Epot= -6.19599e+04 Fmax= 1.41222e+02, atom= 1040\n", + "Step= 792, Dmax= 1.9e-02 nm, Epot= -6.19601e+04 Fmax= 1.82178e+02, atom= 1040\n", + "Step= 793, Dmax= 2.3e-02 nm, Epot= -6.19612e+04 Fmax= 2.05354e+02, atom= 1040\n", + "Step= 795, Dmax= 1.4e-02 nm, Epot= -6.19711e+04 Fmax= 2.85714e+01, atom= 1040\n", + "Step= 796, Dmax= 1.6e-02 nm, Epot= -6.19713e+04 Fmax= 2.54575e+02, atom= 1040\n", + "Step= 797, Dmax= 2.0e-02 nm, Epot= -6.19841e+04 Fmax= 8.58721e+01, atom= 1040\n", + "Step= 799, Dmax= 1.2e-02 nm, Epot= -6.19861e+04 Fmax= 1.15620e+02, atom= 1040\n", + "Step= 800, Dmax= 1.4e-02 nm, Epot= -6.19883e+04 Fmax= 1.26179e+02, atom= 1040\n", + "Step= 801, Dmax= 1.7e-02 nm, Epot= -6.19892e+04 Fmax= 1.63102e+02, atom= 1040\n", + "Step= 802, Dmax= 2.0e-02 nm, Epot= -6.19906e+04 Fmax= 1.84593e+02, atom= 1040\n", + "Step= 804, Dmax= 1.2e-02 nm, Epot= -6.19983e+04 Fmax= 2.27677e+01, atom= 1040\n", + "Step= 805, Dmax= 1.5e-02 nm, Epot= -6.20034e+04 Fmax= 2.24568e+02, atom= 1040\n", + "Step= 806, Dmax= 1.8e-02 nm, Epot= -6.20131e+04 Fmax= 7.26377e+01, atom= 1040\n", + "Step= 808, Dmax= 1.1e-02 nm, Epot= -6.20151e+04 Fmax= 1.09182e+02, atom= 1040\n", + "Step= 809, Dmax= 1.3e-02 nm, Epot= -6.20177e+04 Fmax= 1.06686e+02, atom= 1040\n", + "Step= 810, Dmax= 1.5e-02 nm, Epot= -6.20186e+04 Fmax= 1.52878e+02, atom= 1040\n", + "Step= 811, Dmax= 1.8e-02 nm, Epot= -6.20209e+04 Fmax= 1.57619e+02, atom= 1040\n", + "Step= 813, Dmax= 1.1e-02 nm, Epot= -6.20268e+04 Fmax= 2.99193e+01, atom= 1040\n", + "Step= 814, Dmax= 1.3e-02 nm, Epot= -6.20296e+04 Fmax= 1.94079e+02, atom= 1040\n", + "Step= 815, Dmax= 1.6e-02 nm, Epot= -6.20371e+04 Fmax= 7.75292e+01, atom= 1040\n", + "Step= 817, Dmax= 9.5e-03 nm, Epot= -6.20396e+04 Fmax= 8.38311e+01, atom= 1040\n", + "Step= 818, Dmax= 1.1e-02 nm, Epot= -6.20416e+04 Fmax= 1.10206e+02, atom= 1040\n", + "Step= 819, Dmax= 1.4e-02 nm, Epot= -6.20438e+04 Fmax= 1.21578e+02, atom= 1040\n", + "Step= 820, Dmax= 1.6e-02 nm, Epot= -6.20449e+04 Fmax= 1.57570e+02, atom= 1040\n", + "Step= 821, Dmax= 2.0e-02 nm, Epot= -6.20464e+04 Fmax= 1.76421e+02, atom= 1040\n", + "Step= 823, Dmax= 1.2e-02 nm, Epot= -6.20535e+04 Fmax= 3.59349e+01, atom= 1782\n", + "Step= 824, Dmax= 1.4e-02 nm, Epot= -6.20582e+04 Fmax= 1.45222e+02, atom= 1040\n", + "Step= 825, Dmax= 1.7e-02 nm, Epot= -6.20607e+04 Fmax= 1.46283e+02, atom= 1040\n", + "Step= 827, Dmax= 1.0e-02 nm, Epot= -6.20664e+04 Fmax= 4.02890e+01, atom= 1782\n", + "Step= 828, Dmax= 1.2e-02 nm, Epot= -6.20708e+04 Fmax= 1.11162e+02, atom= 1040\n", + "Step= 829, Dmax= 1.5e-02 nm, Epot= -6.20723e+04 Fmax= 1.37422e+02, atom= 1040\n", + "Step= 830, Dmax= 1.8e-02 nm, Epot= -6.20734e+04 Fmax= 1.63267e+02, atom= 1040\n", + "Step= 831, Dmax= 2.1e-02 nm, Epot= -6.20738e+04 Fmax= 1.96144e+02, atom= 1040\n", + "Step= 833, Dmax= 1.3e-02 nm, Epot= -6.20834e+04 Fmax= 4.40350e+01, atom= 1782\n", + "Step= 834, Dmax= 1.5e-02 nm, Epot= -6.20886e+04 Fmax= 1.03352e+02, atom= 1040\n", + "Step= 836, Dmax= 9.1e-03 nm, Epot= -6.20925e+04 Fmax= 5.41424e+01, atom= 1040\n", + "Step= 837, Dmax= 1.1e-02 nm, Epot= -6.20932e+04 Fmax= 1.32904e+02, atom= 4937\n", + "Step= 838, Dmax= 1.3e-02 nm, Epot= -6.20977e+04 Fmax= 9.61326e+01, atom= 4937\n", + "Step= 840, Dmax= 7.9e-03 nm, Epot= -6.21014e+04 Fmax= 4.11376e+01, atom= 4937\n", + "Step= 841, Dmax= 9.4e-03 nm, Epot= -6.21036e+04 Fmax= 1.17201e+02, atom= 4937\n", + "Step= 842, Dmax= 1.1e-02 nm, Epot= -6.21076e+04 Fmax= 7.87920e+01, atom= 4937\n", + "Step= 844, Dmax= 6.8e-03 nm, Epot= -6.21105e+04 Fmax= 3.82117e+01, atom= 4937\n", + "Step= 845, Dmax= 8.2e-03 nm, Epot= -6.21129e+04 Fmax= 1.06706e+02, atom= 4937\n", + "Step= 846, Dmax= 9.8e-03 nm, Epot= -6.21165e+04 Fmax= 6.35798e+01, atom= 4937\n", + "Step= 847, Dmax= 1.2e-02 nm, Epot= -6.21170e+04 Fmax= 1.42991e+02, atom= 4937\n", + "Step= 848, Dmax= 1.4e-02 nm, Epot= -6.21211e+04 Fmax= 1.03213e+02, atom= 4937\n", + "Step= 850, Dmax= 8.5e-03 nm, Epot= -6.21246e+04 Fmax= 4.43484e+01, atom= 4937\n", + "Step= 851, Dmax= 1.0e-02 nm, Epot= -6.21266e+04 Fmax= 1.25828e+02, atom= 4937\n", + "Step= 852, Dmax= 1.2e-02 nm, Epot= -6.21303e+04 Fmax= 8.48035e+01, atom= 4937\n", + "Step= 854, Dmax= 7.3e-03 nm, Epot= -6.21333e+04 Fmax= 4.11273e+01, atom= 4937\n", + "Step= 855, Dmax= 8.8e-03 nm, Epot= -6.21354e+04 Fmax= 1.14631e+02, atom= 4937\n", + "Step= 856, Dmax= 1.1e-02 nm, Epot= -6.21390e+04 Fmax= 6.88454e+01, atom= 4937\n", + "Step= 857, Dmax= 1.3e-02 nm, Epot= -6.21392e+04 Fmax= 1.53268e+02, atom= 4937\n", + "Step= 858, Dmax= 1.5e-02 nm, Epot= -6.21433e+04 Fmax= 1.12028e+02, atom= 4937\n", + "Step= 860, Dmax= 9.1e-03 nm, Epot= -6.21469e+04 Fmax= 4.66405e+01, atom= 4937\n", + "Step= 861, Dmax= 1.1e-02 nm, Epot= -6.21487e+04 Fmax= 1.36129e+02, atom= 4937\n", + "Step= 862, Dmax= 1.3e-02 nm, Epot= -6.21526e+04 Fmax= 9.02350e+01, atom= 4937\n", + "Step= 864, Dmax= 7.9e-03 nm, Epot= -6.21554e+04 Fmax= 4.53374e+01, atom= 4937\n", + "Step= 865, Dmax= 9.4e-03 nm, Epot= -6.21574e+04 Fmax= 1.21818e+02, atom= 4937\n", + "Step= 866, Dmax= 1.1e-02 nm, Epot= -6.21610e+04 Fmax= 7.56580e+01, atom= 4937\n", + "Step= 868, Dmax= 6.8e-03 nm, Epot= -6.21636e+04 Fmax= 4.35774e+01, atom= 4937\n", + "Step= 869, Dmax= 8.1e-03 nm, Epot= -6.21661e+04 Fmax= 9.42887e+01, atom= 4937\n", + "Step= 870, Dmax= 9.8e-03 nm, Epot= -6.21688e+04 Fmax= 7.59747e+01, atom= 4937\n", + "Step= 871, Dmax= 1.2e-02 nm, Epot= -6.21700e+04 Fmax= 1.25936e+02, atom= 4937\n", + "Step= 872, Dmax= 1.4e-02 nm, Epot= -6.21728e+04 Fmax= 1.18387e+02, atom= 4937\n", + "Step= 874, Dmax= 8.4e-03 nm, Epot= -6.21767e+04 Fmax= 2.82705e+01, atom= 4937\n", + "Step= 875, Dmax= 1.0e-02 nm, Epot= -6.21796e+04 Fmax= 1.55920e+02, atom= 4937\n", + "Step= 876, Dmax= 1.2e-02 nm, Epot= -6.21851e+04 Fmax= 5.99825e+01, atom= 4937\n", + "Step= 878, Dmax= 7.3e-03 nm, Epot= -6.21875e+04 Fmax= 6.96112e+01, atom= 4937\n", + "Step= 879, Dmax= 8.8e-03 nm, Epot= -6.21897e+04 Fmax= 8.14074e+01, atom= 4937\n", + "Step= 880, Dmax= 1.1e-02 nm, Epot= -6.21917e+04 Fmax= 1.02919e+02, atom= 4937\n", + "Step= 881, Dmax= 1.3e-02 nm, Epot= -6.21937e+04 Fmax= 1.16141e+02, atom= 4937\n", + "Step= 882, Dmax= 1.5e-02 nm, Epot= -6.21949e+04 Fmax= 1.48130e+02, atom= 4937\n", + "Step= 883, Dmax= 1.8e-02 nm, Epot= -6.21960e+04 Fmax= 1.68631e+02, atom= 4937\n", + "Step= 884, Dmax= 2.2e-02 nm, Epot= -6.21961e+04 Fmax= 2.10300e+02, atom= 4937\n", + "Step= 886, Dmax= 1.3e-02 nm, Epot= -6.22052e+04 Fmax= 2.65702e+01, atom= 4938\n", + "Step= 887, Dmax= 1.6e-02 nm, Epot= -6.22084e+04 Fmax= 2.46009e+02, atom= 4938\n", + "Step= 888, Dmax= 1.9e-02 nm, Epot= -6.22175e+04 Fmax= 9.12969e+01, atom= 4937\n", + "Step= 890, Dmax= 1.1e-02 nm, Epot= -6.22197e+04 Fmax= 1.10043e+02, atom= 4937\n", + "Step= 891, Dmax= 1.4e-02 nm, Epot= -6.22214e+04 Fmax= 1.25301e+02, atom= 4937\n", + "Step= 892, Dmax= 1.6e-02 nm, Epot= -6.22226e+04 Fmax= 1.60125e+02, atom= 4937\n", + "Step= 893, Dmax= 2.0e-02 nm, Epot= -6.22236e+04 Fmax= 1.81383e+02, atom= 4937\n", + "Step= 895, Dmax= 1.2e-02 nm, Epot= -6.22309e+04 Fmax= 2.21315e+01, atom= 4937\n", + "Step= 896, Dmax= 1.4e-02 nm, Epot= -6.22382e+04 Fmax= 1.89503e+02, atom= 4937\n", + "Step= 897, Dmax= 1.7e-02 nm, Epot= -6.22443e+04 Fmax= 9.73893e+01, atom= 4937\n", + "Step= 899, Dmax= 1.0e-02 nm, Epot= -6.22471e+04 Fmax= 8.18655e+01, atom= 4937\n", + "Step= 900, Dmax= 1.2e-02 nm, Epot= -6.22482e+04 Fmax= 1.29203e+02, atom= 4937\n", + "Step= 901, Dmax= 1.5e-02 nm, Epot= -6.22506e+04 Fmax= 1.25820e+02, atom= 4937\n", + "Step= 903, Dmax= 8.7e-03 nm, Epot= -6.22551e+04 Fmax= 2.63156e+01, atom= 4937\n", + "Step= 904, Dmax= 1.0e-02 nm, Epot= -6.22592e+04 Fmax= 1.47918e+02, atom= 938\n", + "Step= 905, Dmax= 1.3e-02 nm, Epot= -6.22643e+04 Fmax= 7.25947e+01, atom= 938\n", + "Step= 907, Dmax= 7.6e-03 nm, Epot= -6.22668e+04 Fmax= 6.09570e+01, atom= 938\n", + "Step= 908, Dmax= 9.1e-03 nm, Epot= -6.22689e+04 Fmax= 9.46149e+01, atom= 938\n", + "Step= 909, Dmax= 1.1e-02 nm, Epot= -6.22712e+04 Fmax= 9.64365e+01, atom= 938\n", + "Step= 910, Dmax= 1.3e-02 nm, Epot= -6.22726e+04 Fmax= 1.30240e+02, atom= 938\n", + "Step= 911, Dmax= 1.6e-02 nm, Epot= -6.22743e+04 Fmax= 1.43357e+02, atom= 938\n", + "Step= 912, Dmax= 1.9e-02 nm, Epot= -6.22745e+04 Fmax= 1.85040e+02, atom= 938\n", + "Step= 913, Dmax= 2.3e-02 nm, Epot= -6.22748e+04 Fmax= 2.06568e+02, atom= 938\n", + "Step= 915, Dmax= 1.4e-02 nm, Epot= -6.22848e+04 Fmax= 2.89039e+01, atom= 939\n", + "Step= 916, Dmax= 1.6e-02 nm, Epot= -6.22867e+04 Fmax= 2.56133e+02, atom= 938\n", + "Step= 917, Dmax= 1.9e-02 nm, Epot= -6.22971e+04 Fmax= 9.03164e+01, atom= 938\n", + "Step= 919, Dmax= 1.2e-02 nm, Epot= -6.22990e+04 Fmax= 1.16369e+02, atom= 938\n", + "Step= 920, Dmax= 1.4e-02 nm, Epot= -6.23012e+04 Fmax= 1.25718e+02, atom= 938\n", + "Step= 921, Dmax= 1.7e-02 nm, Epot= -6.23022e+04 Fmax= 1.67778e+02, atom= 938\n", + "Step= 922, Dmax= 2.0e-02 nm, Epot= -6.23039e+04 Fmax= 1.83211e+02, atom= 938\n", + "Step= 924, Dmax= 1.2e-02 nm, Epot= -6.23098e+04 Fmax= 2.97891e+01, atom= 938\n", + "Step= 925, Dmax= 1.5e-02 nm, Epot= -6.23118e+04 Fmax= 2.12365e+02, atom= 938\n", + "Step= 926, Dmax= 1.7e-02 nm, Epot= -6.23196e+04 Fmax= 9.45052e+01, atom= 938\n", + "Step= 928, Dmax= 1.0e-02 nm, Epot= -6.23222e+04 Fmax= 8.84470e+01, atom= 9387\n", + "Step= 929, Dmax= 1.3e-02 nm, Epot= -6.23230e+04 Fmax= 1.31686e+02, atom= 938\n", + "Step= 930, Dmax= 1.5e-02 nm, Epot= -6.23255e+04 Fmax= 1.31326e+02, atom= 938\n", + "Step= 932, Dmax= 9.1e-03 nm, Epot= -6.23301e+04 Fmax= 2.91377e+01, atom= 2427\n", + "Step= 933, Dmax= 1.1e-02 nm, Epot= -6.23324e+04 Fmax= 1.65391e+02, atom= 2427\n", + "Step= 934, Dmax= 1.3e-02 nm, Epot= -6.23384e+04 Fmax= 6.71878e+01, atom= 2427\n", + "Step= 936, Dmax= 7.8e-03 nm, Epot= -6.23406e+04 Fmax= 6.66937e+01, atom= 4937\n", + "Step= 937, Dmax= 9.4e-03 nm, Epot= -6.23422e+04 Fmax= 9.63323e+01, atom= 4937\n", + "Step= 938, Dmax= 1.1e-02 nm, Epot= -6.23444e+04 Fmax= 1.01690e+02, atom= 4937\n", + "Step= 939, Dmax= 1.4e-02 nm, Epot= -6.23452e+04 Fmax= 1.34622e+02, atom= 4937\n", + "Step= 940, Dmax= 1.6e-02 nm, Epot= -6.23470e+04 Fmax= 1.49160e+02, atom= 4937\n", + "Step= 942, Dmax= 9.7e-03 nm, Epot= -6.23527e+04 Fmax= 2.66976e+01, atom= 2427\n", + "Step= 943, Dmax= 1.2e-02 nm, Epot= -6.23557e+04 Fmax= 1.79183e+02, atom= 2427\n", + "Step= 944, Dmax= 1.4e-02 nm, Epot= -6.23619e+04 Fmax= 7.03322e+01, atom= 4937\n", + "Step= 946, Dmax= 8.4e-03 nm, Epot= -6.23641e+04 Fmax= 7.98115e+01, atom= 4937\n", + "Step= 947, Dmax= 1.0e-02 nm, Epot= -6.23660e+04 Fmax= 9.62597e+01, atom= 4937\n", + "Step= 948, Dmax= 1.2e-02 nm, Epot= -6.23678e+04 Fmax= 1.17195e+02, atom= 4937\n", + "Step= 949, Dmax= 1.5e-02 nm, Epot= -6.23691e+04 Fmax= 1.38279e+02, atom= 4937\n", + "Step= 950, Dmax= 1.7e-02 nm, Epot= -6.23703e+04 Fmax= 1.67205e+02, atom= 4937\n", + "Step= 951, Dmax= 2.1e-02 nm, Epot= -6.23704e+04 Fmax= 2.01543e+02, atom= 4937\n", + "Step= 952, Dmax= 2.5e-02 nm, Epot= -6.23709e+04 Fmax= 2.35760e+02, atom= 4937\n", + "Step= 954, Dmax= 1.5e-02 nm, Epot= -6.23809e+04 Fmax= 4.28066e+01, atom= 4938\n", + "Step= 956, Dmax= 9.0e-03 nm, Epot= -6.23838e+04 Fmax= 1.01697e+02, atom= 4232\n", + "Step= 957, Dmax= 1.1e-02 nm, Epot= -6.23862e+04 Fmax= 8.75414e+01, atom= 4937\n", + "Step= 958, Dmax= 1.3e-02 nm, Epot= -6.23872e+04 Fmax= 1.43666e+02, atom= 4937\n", + "Step= 959, Dmax= 1.6e-02 nm, Epot= -6.23897e+04 Fmax= 1.32980e+02, atom= 4937\n", + "Step= 961, Dmax= 9.4e-03 nm, Epot= -6.23936e+04 Fmax= 3.15960e+01, atom= 4937\n", + "Step= 962, Dmax= 1.1e-02 nm, Epot= -6.23977e+04 Fmax= 1.50721e+02, atom= 4937\n", + "Step= 963, Dmax= 1.3e-02 nm, Epot= -6.24016e+04 Fmax= 8.27897e+01, atom= 4937\n", + "Step= 965, Dmax= 8.1e-03 nm, Epot= -6.24039e+04 Fmax= 5.95661e+01, atom= 4937\n", + "Step= 966, Dmax= 9.7e-03 nm, Epot= -6.24059e+04 Fmax= 1.11909e+02, atom= 4937\n", + "Step= 967, Dmax= 1.2e-02 nm, Epot= -6.24085e+04 Fmax= 9.38756e+01, atom= 4937\n", + "Step= 968, Dmax= 1.4e-02 nm, Epot= -6.24096e+04 Fmax= 1.52476e+02, atom= 4937\n", + "Step= 969, Dmax= 1.7e-02 nm, Epot= -6.24120e+04 Fmax= 1.45137e+02, atom= 4937\n", + "Step= 970, Dmax= 2.0e-02 nm, Epot= -6.24121e+04 Fmax= 2.07900e+02, atom= 4937\n", + "Step= 971, Dmax= 2.4e-02 nm, Epot= -6.24135e+04 Fmax= 2.21125e+02, atom= 4937\n", + "Step= 973, Dmax= 1.5e-02 nm, Epot= -6.24210e+04 Fmax= 3.03283e+01, atom= 4937\n", + "Step= 974, Dmax= 1.7e-02 nm, Epot= -6.24262e+04 Fmax= 2.34137e+02, atom= 4937\n", + "Step= 975, Dmax= 2.1e-02 nm, Epot= -6.24323e+04 Fmax= 1.23070e+02, atom= 4937\n", + "Step= 977, Dmax= 1.3e-02 nm, Epot= -6.24349e+04 Fmax= 1.03752e+02, atom= 4937\n", + "Step= 978, Dmax= 1.5e-02 nm, Epot= -6.24363e+04 Fmax= 1.55823e+02, atom= 4937\n", + "Step= 979, Dmax= 1.8e-02 nm, Epot= -6.24382e+04 Fmax= 1.64005e+02, atom= 4937\n", + "Step= 980, Dmax= 2.2e-02 nm, Epot= -6.24387e+04 Fmax= 2.12617e+02, atom= 4937\n", + "Step= 981, Dmax= 2.6e-02 nm, Epot= -6.24391e+04 Fmax= 2.46961e+02, atom= 4937\n", + "Step= 982, Dmax= 3.1e-02 nm, Epot= -6.24392e+04 Fmax= 2.92519e+02, atom= 4937\n", + "Step= 984, Dmax= 1.9e-02 nm, Epot= -6.24498e+04 Fmax= 5.74096e+01, atom= 4938\n", + "Step= 986, Dmax= 1.1e-02 nm, Epot= -6.24524e+04 Fmax= 1.25219e+02, atom= 4232\n", + "Step= 987, Dmax= 1.3e-02 nm, Epot= -6.24548e+04 Fmax= 1.09413e+02, atom= 4232\n", + "Step= 988, Dmax= 1.6e-02 nm, Epot= -6.24557e+04 Fmax= 1.79087e+02, atom= 4232\n", + "Step= 989, Dmax= 1.9e-02 nm, Epot= -6.24583e+04 Fmax= 1.57637e+02, atom= 4232\n", + "Step= 991, Dmax= 1.2e-02 nm, Epot= -6.24624e+04 Fmax= 4.41992e+01, atom= 4937\n", + "Step= 992, Dmax= 1.4e-02 nm, Epot= -6.24650e+04 Fmax= 1.84347e+02, atom= 4937\n", + "Step= 993, Dmax= 1.7e-02 nm, Epot= -6.24693e+04 Fmax= 1.04549e+02, atom= 4937\n", + "Step= 995, Dmax= 1.0e-02 nm, Epot= -6.24717e+04 Fmax= 7.27234e+01, atom= 4937\n", + "Step= 996, Dmax= 1.2e-02 nm, Epot= -6.24734e+04 Fmax= 1.39498e+02, atom= 4937\n", + "Step= 997, Dmax= 1.4e-02 nm, Epot= -6.24759e+04 Fmax= 1.17886e+02, atom= 4937\n", + "Step= 998, Dmax= 1.7e-02 nm, Epot= -6.24766e+04 Fmax= 1.89061e+02, atom= 4232\n", + "Step= 999, Dmax= 2.1e-02 nm, Epot= -6.24787e+04 Fmax= 1.80077e+02, atom= 4937\n", + "Step= 1000, Dmax= 2.5e-02 nm, Epot= -6.24779e+04 Fmax= 2.64158e+02, atom= 4232\n", "Energy minimization reached the maximum number of steps before the forces\n", "reached the requested precision Fmax < 10.\n", "\n", "writing lowest energy coordinates.\n", "\n", + "Back Off! I just backed up em.pdb to ./#em.pdb.1#\n", + "\n", "Steepest Descents did not converge to Fmax < 10 in 1001 steps.\n", - "Potential Energy = -6.2504758e+04\n", - "Maximum force = 2.5688226e+02 on atom 4100\n", - "Norm of force = 5.8315262e+00\n", + "Potential Energy = -6.2478738e+04\n", + "Maximum force = 1.8007661e+02 on atom 4937\n", + "Norm of force = 5.3058659e+00\n", "\n", - "GROMACS reminds you: \"Furious activity is no substitute for understanding.\" (H.H. Williams)\n", + "GROMACS reminds you: \"The greatest shortcoming of the human race is our inability to understand the exponential function.\" (Albert Bartlett)\n", "\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em] energy minimized structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb'\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6157,9 +6518,13 @@ "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/em/em.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top\n", "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n", "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", - "GROMACS reminds you: \"Way to Go Dude\" (Beavis and Butthead)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Everybody Lie Down On the Floor and Keep Calm\" (KLF)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6175,7 +6540,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 936892543\n", + "Setting the LD random seed to 2008514542\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6207,7 +6572,7 @@ " '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top']}" ] }, - "execution_count": 19, + "execution_count": 44, "metadata": {}, "output_type": "execute_result" } @@ -6234,20 +6599,14 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 45, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v\n", " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", "\n", "Executable: /usr/local/gromacs/bin/gmx\n", @@ -6257,7 +6616,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 10 to 50, rlist from 1.1 to 1.233\n", + "Changing nstlist from 10 to 50, rlist from 1.1 to 1.228\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -6268,18 +6627,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "100000 steps, 1000.0 ps.\n", + "100000 steps, 1000.0 ps (continuing from step 100000, 1000.0 ps).\n", "\n", - "Step 0 Warning: pressure scaling more than 1%, mu: 0.972666 0.972666 0.972666\n", - "step 99900, remaining wall clock time: 0 s \n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 100000, remaining wall clock time: 0 s \n", + "NOTE: 31 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 316.146 79.037 400.0\n", + " Time: 0.128 0.032 398.5\n", " (ns/day) (hour/ns)\n", - "Performance: 1093.175 0.022\n", + "Performance: 26.842 0.894\n", "\n", - "GROMACS reminds you: \"Why Do *You* Use Constraints ?\" (H.J.C. Berendsen)\n", + "GROMACS reminds you: \"Everybody Lie Down On the Floor and Keep Calm\" (KLF)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -6290,7 +6652,7 @@ "0" ] }, - "execution_count": 20, + "execution_count": 45, "metadata": {}, "output_type": "execute_result" } @@ -6308,7 +6670,7 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": 46, "metadata": {}, "outputs": [ { @@ -6318,7 +6680,6 @@ "mdpow.equil : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.gro').\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT] input mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/eq.mdp': dict_keys(['nsteps', 'dt', 'pp', 't', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 't']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6334,10 +6695,14 @@ "Command line:\n", " gmx grompp -f md.mdp -p /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/top/system.top -c /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.pdb -n /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/solvation/main.ndx -o md.tpr -pp processed.top -t /home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_relaxed/md.cpt\n", "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n", "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "Last frame -1 time 1000.000 \n", "\n", - "GROMACS reminds you: \"Why Do *You* Use Constraints ?\" (H.J.C. Berendsen)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"It was something to at least have a choice of nightmares\" (Joseph Conrad)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6362,7 +6727,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1163133461\n", + "Setting the LD random seed to -33575937\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6394,7 +6759,7 @@ "output_type": "stream", "text": [ "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 10 to 25, rlist from 1.108 to 1.222\n", + "Changing nstlist from 10 to 25, rlist from 1.108 to 1.223\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -6405,16 +6770,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "500000 steps, 10000.0 ps.\n", - "step 499900, remaining wall clock time: 0 s ll finish Mon Sep 4 21:46:53 202388600, will finish Mon Sep 4 21:46:52 2023248000, remaining wall clock time: 219 s 370400, remaining wall clock time: 113 s , remaining wall clock time: 9 s \n", + "500000 steps, 10000.0 ps (continuing from step 500000, 10000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 500000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 1881.626 470.407 400.0\n", + " Time: 0.060 0.015 397.1\n", " (ns/day) (hour/ns)\n", - "Performance: 1836.712 0.013\n", + "Performance: 114.104 0.210\n", "\n", - "GROMACS reminds you: \"These are Ideas, They are Not Lies\" (Magnapop)\n", + "GROMACS reminds you: \"Your Country Needs YOU\" (U.S. Army)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n" ] @@ -6425,7 +6792,7 @@ "0" ] }, - "execution_count": 21, + "execution_count": 46, "metadata": {}, "output_type": "execute_result" } @@ -6443,7 +6810,7 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": 47, "metadata": {}, "outputs": [ { @@ -6451,6 +6818,9 @@ "output_type": "stream", "text": [ "mdpow.fep : INFO Found starting structure '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.pdb' (instead of '/home/awsm/MDPOW/doc/examples/martini/Equilibrium/octanol/MD_NPT/md.gro').\n", + "/home/awsm/MDPOW/mdpow/fep.py:596: UserWarning: Directory 'FEP/octanol' already exists --- will overwrite existing files.\n", + " warnings.warn(wmsg)\n", + "mdpow.fep : WARNING Directory 'FEP/octanol' already exists --- will overwrite existing files.\n", "mdpow.fep : INFO Solvation free energy calculation for molecule BENZ in solvent octanol.\n", "mdpow.fep : INFO Base directory is '/home/awsm/MDPOW/doc/examples/martini'\n", "mdpow.fep : INFO Using setup directories under 'FEP/octanol': {'coulomb': 'FEP/octanol/Coulomb', 'vdw': 'FEP/octanol/VDW'}\n", @@ -6459,7 +6829,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6496,13 +6865,17 @@ " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n", "Number of degrees of freedom in T-Coupling group System is 15339.00\n", "\n", "There were 2 NOTEs\n", "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Hey Man You Know, I'm Really OK\" (Offspring)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Microsecond Here I Come\" (P.J. Van Maaren)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6516,7 +6889,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6552,14 +6924,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1006616575\n", + "Setting the LD random seed to 1989017199\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6592,7 +6966,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Contemplating answers that could break my bonds.\" (Peter Hammill)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Microsecond Here I Come\" (P.J. Van Maaren)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6606,7 +6982,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6642,14 +7017,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1409249663\n", + "Setting the LD random seed to -1346895930\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6682,7 +7059,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Contemplating answers that could break my bonds.\" (Peter Hammill)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"If everything seems under control, you're just not going fast enough.\" (Mario Andretti)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6696,7 +7075,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6732,14 +7110,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -271363881\n", + "Setting the LD random seed to -478482449\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6772,7 +7152,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"A computer once beat me at chess, but it was no match for me at kick boxing.\" (Emo Philips)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"If everything seems under control, you're just not going fast enough.\" (Mario Andretti)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6786,7 +7168,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6822,14 +7203,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -939803669\n", + "Setting the LD random seed to 2145386303\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6862,7 +7245,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"My Brothers are Protons (Protons!), My Sisters are Neurons (Neurons)\" (Gogol Bordello)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"The soul? There's nothing but chemistry here\" (Breaking Bad)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6878,7 +7263,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -6914,14 +7298,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1611204865\n", + "Setting the LD random seed to -67141633\n", "\n", "Generated 844 of the 356590 non-bonded parameter combinations\n", "\n", @@ -6954,7 +7340,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"My Brothers are Protons (Protons!), My Sisters are Neurons (Neurons)\" (Gogol Bordello)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"The soul? There's nothing but chemistry here\" (Breaking Bad)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -6968,7 +7356,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7004,14 +7391,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 800586729\n", + "Setting the LD random seed to -1247367\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7044,7 +7433,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Nobody Never Learnt No-Nothing from No History\" (Gogol Bordello)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Bring Out the Gimp\" (Pulp Fiction)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7058,7 +7449,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7094,14 +7484,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1243615521\n", + "Setting the LD random seed to -438780993\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7134,7 +7526,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Royale With Cheese\" (Pulp Fiction)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Space May Be the Final Frontier, But It's Made in a Hollywood Basement\" (Red Hot Chili Peppers)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7148,7 +7542,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7184,14 +7577,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -784465921\n", + "Setting the LD random seed to -806387971\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7224,7 +7619,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Royale With Cheese\" (Pulp Fiction)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Space May Be the Final Frontier, But It's Made in a Hollywood Basement\" (Red Hot Chili Peppers)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7238,7 +7635,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7274,14 +7670,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -33784117\n", + "Setting the LD random seed to -608984233\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7314,7 +7712,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Science is a way of thinking much more than it is a body of knowledge.\" (Carl Sagan)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Let's Unzip And Let's Unfold\" (Red Hot Chili Peppers)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7328,7 +7728,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7364,14 +7763,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1609039455\n", + "Setting the LD random seed to -102383660\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7404,7 +7805,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Science is a way of thinking much more than it is a body of knowledge.\" (Carl Sagan)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Let's Unzip And Let's Unfold\" (Red Hot Chili Peppers)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7418,7 +7821,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7454,14 +7856,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1609899597\n", + "Setting the LD random seed to 1946023915\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7494,7 +7898,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"I think everybody should like everybody.\" (Andy Warhol)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"A Pretty Village Burning Makes a Pretty Fire\" (David Sandstrom)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7508,7 +7914,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7544,14 +7949,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1077948441\n", + "Setting the LD random seed to -1091582337\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7584,7 +7991,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It Doesn't Have to Be Tip Top\" (Pulp Fiction)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"A Pretty Village Burning Makes a Pretty Fire\" (David Sandstrom)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7598,7 +8007,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7634,14 +8042,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -14691763\n", + "Setting the LD random seed to 989822767\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7674,7 +8084,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"It Doesn't Have to Be Tip Top\" (Pulp Fiction)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"I don't want to achieve immortality through my work... I want to achieve it through not dying!\" (Woody Allen)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7688,7 +8100,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7724,14 +8135,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 2096885113\n", + "Setting the LD random seed to -33818753\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7764,7 +8177,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"I never see what has been done; I only see what remains to be done.\" (Marie Curie)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"There are three kinds of men. The one that learns by reading. The few who learn by observation. The rest of them have to pee on the electric fence for themselves.\" (Will Rogers)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7778,7 +8193,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7814,14 +8228,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to 1864226270\n", + "Setting the LD random seed to -1074663713\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7854,7 +8270,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"I never see what has been done; I only see what remains to be done.\" (Marie Curie)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"There are three kinds of men. The one that learns by reading. The few who learn by observation. The rest of them have to pee on the electric fence for themselves.\" (Will Rogers)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7868,7 +8286,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7904,14 +8321,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -10538113\n", + "Setting the LD random seed to -1106905097\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -7944,7 +8363,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Royale With Cheese\" (Pulp Fiction)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Trying is the first step towards failure.\" (Homer Simpson)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -7958,7 +8379,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -7994,14 +8414,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -394711249\n", + "Setting the LD random seed to -1090936833\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8034,7 +8456,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"No great discovery was ever made without a bold guess.\" (Marie Curie)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"Trying is the first step towards failure.\" (Homer Simpson)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -8048,7 +8472,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -8084,14 +8507,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -536871077\n", + "Setting the LD random seed to 1511798142\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8124,7 +8549,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"No great discovery was ever made without a bold guess.\" (Marie Curie)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"All that glitters may not be gold, but at least it contains free electrons.\" (John Desmond Baernal)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -8138,7 +8565,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -8174,14 +8600,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1090605057\n", + "Setting the LD random seed to -33820819\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8214,7 +8642,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"Yeah, uh uh, Neil's Head !\" (Neil)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"All that glitters may not be gold, but at least it contains free electrons.\" (John Desmond Baernal)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -8228,7 +8658,6 @@ "mdpow.fep : INFO Setting dhdl file to edr format\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] Setting up MD...\n", "gromacs.setup: INFO [/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000] input mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp'\n", - "gromacs.utilities: INFO Working in '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000' (newly created)...\n", "gromacs.cbook: INFO editing mdp = '/home/awsm/MDPOW/doc/examples/martini/run.mdp': dict_keys(['nsteps', 'dt', 'pp', 'maxwarn', 'couple-intramol', 'couple_lambda0', 'couple_lambda1', 'sc_alpha', 'sc_power', 'sc_sigma', 'separate-dhdl-file', 'ref_t', 'gen_temp', 'free_energy', 'couple_moltype', 'init_lambda_state', 'fep_lambdas', 'calc_lambda_neighbors', 'include'])\n", "gromacs.cbook: WARNING Not substituted in 'md.mdp': ['pp', 'maxwarn']\n", "gromacs.setup: WARNING Unprocessed mdp option are interpreted as options for grompp:\n", @@ -8264,14 +8693,16 @@ " be unstable for equilibration. If your system crashes, try equilibrating\n", " first with Berendsen pressure coupling. If you are not equilibrating the\n", " system, you can probably ignore this warning.\n", - "\n" + "\n", + "\n", + "Back Off! I just backed up processed.top to ./#processed.top.1#\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -285245490\n", + "Setting the LD random seed to -6356998\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8304,7 +8735,9 @@ "\n", "There was 1 WARNING\n", "\n", - "GROMACS reminds you: \"They don't have any beavers in India, so they have to simulate them\" (The Tubes)\n", + "Back Off! I just backed up md.tpr to ./#md.tpr.1#\n", + "\n", + "GROMACS reminds you: \"You can get into a habit of thought in which you enjoy making fun of all those other people who don't see things as clearly as you do. We have to guard carefully against it.\" (Carl Sagan)\n", "\n", "gromacs.qsub: INFO Setting up queuing system script './local.sh'...\n", "gromacs.cbook: INFO editing txt = '/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/gromacs/templates/local.sh' (9 substitutions)\n", @@ -8324,7 +8757,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Setting the LD random seed to -1614840594\n", + "Setting the LD random seed to 1861188408\n", "\n", "Generated 1689 of the 357435 non-bonded parameter combinations\n", "\n", @@ -8374,7 +8807,7 @@ " 'calc_lambda_neighbors': -1}" ] }, - "execution_count": 22, + "execution_count": 47, "metadata": {}, "output_type": "execute_result" } @@ -8385,12 +8818,19 @@ ] }, { - "cell_type": "code", - "execution_count": 23, + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "name": "stderr", + "source": [ + "These lambda windows take about twice as long as the water calculations on the author's desktop machine." + ] + }, + { + "cell_type": "code", + "execution_count": 48, + "metadata": {}, + "outputs": [ + { + "name": "stderr", "output_type": "stream", "text": [ "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8403,7 +8843,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.177 to 1.221\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8414,16 +8854,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 182.577 45.644 400.0\n", + " Time: 0.058 0.015 398.7\n", " (ns/day) (hour/ns)\n", - "Performance: 1892.938 0.013\n", + "Performance: 118.985 0.202\n", "\n", - "GROMACS reminds you: \"Why, how now, Claudio ! Whence Comes this Restraint ?\" (Lucio in Measure for measure, Act 1, Scene 4, William Shakespeare)\n", + "GROMACS reminds you: \"Chemistry: It tends to be a messy science.\" (Gunnar von Heijne, former chair of the Nobel Committee for chemistry)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8436,7 +8878,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8447,16 +8889,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 250.913 62.728 400.0\n", + " Time: 0.058 0.015 398.6\n", " (ns/day) (hour/ns)\n", - "Performance: 1377.395 0.017\n", + "Performance: 118.740 0.202\n", "\n", - "GROMACS reminds you: \"It Was My Pleasure\" (Pulp Fiction)\n", + "GROMACS reminds you: \"We are perhaps not far removed from the time when we shall be able to submit the bulk of chemical phenomena to calculation.\" (Joseph Gay-Lussac, 1808)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8469,7 +8913,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8480,16 +8924,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 205.528 51.382 400.0\n", + " Time: 0.063 0.016 398.7\n", " (ns/day) (hour/ns)\n", - "Performance: 1681.555 0.014\n", + "Performance: 109.130 0.220\n", "\n", - "GROMACS reminds you: \"There are three kinds of men. The one that learns by reading. The few who learn by observation. The rest of them have to pee on the electric fence for themselves.\" (Will Rogers)\n", + "GROMACS reminds you: \"We are perhaps not far removed from the time when we shall be able to submit the bulk of chemical phenomena to calculation.\" (Joseph Gay-Lussac, 1808)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8502,7 +8948,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.223\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8513,16 +8959,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 212.060 53.015 400.0\n", + " Time: 0.055 0.014 394.1\n", " (ns/day) (hour/ns)\n", - "Performance: 1629.756 0.015\n", + "Performance: 124.605 0.193\n", "\n", - "GROMACS reminds you: \"A real scientist solves problems, not wails that they are unsolvable.\" (Anne McCaffrey)\n", + "GROMACS reminds you: \"...sometimes a scream is better than a thesis.\" (Ralph Waldo Emerson)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8535,7 +8983,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8546,16 +8994,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s , remaining wall clock time: 24 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 237.020 59.255 400.0\n", + " Time: 0.068 0.017 398.7\n", " (ns/day) (hour/ns)\n", - "Performance: 1458.132 0.016\n", + "Performance: 100.751 0.238\n", "\n", - "GROMACS reminds you: \"When doing HPC, don't communica\" (Jim Demmel)\n", + "GROMACS reminds you: \"Have a Nice Day\" (R. McDonald)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8568,7 +9018,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8579,16 +9029,21 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 16 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", " Core t (s) Wall t (s) (%)\n", - " Time: 250.708 62.677 400.0\n", + " Time: 0.069 0.017 398.8\n", " (ns/day) (hour/ns)\n", - "Performance: 1378.522 0.017\n", + "Performance: 99.759 0.241\n", "\n", - "GROMACS reminds you: \"After a few talks we usually sit down to do some work... or drinking.\" (Mike Klein)\n", + "GROMACS reminds you: \"I wanted to make a clever chemistry joke, but the best ones Argon.\" (39.948)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8601,7 +9056,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8612,16 +9067,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 188.780 47.195 400.0\n", + " Time: 0.078 0.020 399.0\n", " (ns/day) (hour/ns)\n", - "Performance: 1830.737 0.013\n", + "Performance: 88.427 0.271\n", "\n", - "GROMACS reminds you: \"Therefore, things must be learned only to be unlearned again or, more likely, to be corrected.\" (Richard Feynman)\n", + "GROMACS reminds you: \"I wanted to make a clever chemistry joke, but the best ones Argon.\" (39.948)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8634,7 +9091,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.179 to 1.223\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8645,16 +9102,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 180.190 45.048 400.0\n", + " Time: 0.061 0.015 398.6\n", " (ns/day) (hour/ns)\n", - "Performance: 1918.007 0.013\n", + "Performance: 113.755 0.211\n", "\n", - "GROMACS reminds you: \"I can't help but think the model is ungrateful for all that nice data I gave it. Jerk.\" (Kate Stafford)\n", + "GROMACS reminds you: \"Science progresses best when observations force us to alter our preconceptions.\" (Vera Rubin)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8667,7 +9126,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8678,16 +9137,18 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 49900, remaining wall clock time: 0 s \n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", "step 50000, remaining wall clock time: 0 s \n", " Core t (s) Wall t (s) (%)\n", - " Time: 202.058 50.514 400.0\n", + " Time: 0.061 0.015 398.7\n", " (ns/day) (hour/ns)\n", - "Performance: 1710.436 0.014\n", + "Performance: 112.992 0.212\n", "\n", - "GROMACS reminds you: \"The biggest lie in science is 'data and code available upon request'\" (Michael Eisen)\n", + "GROMACS reminds you: \"There is no place like ~\" (Anonymous)\n", "\n", "gromacs.run : INFO MDrun completed ok, returncode = 0\n", "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", @@ -8700,7 +9161,7 @@ " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", "\n", "Reading file md.tpr, VERSION 2023.2 (single precision)\n", - "Changing nstlist from 20 to 25, rlist from 1.179 to 1.224\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", "\n", "1 GPU selected for this run.\n", "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", @@ -8711,139 +9172,1135 @@ "Using 4 OpenMP threads \n", "\n", "starting mdrun 'Compound BENZ in octanol in water'\n", - "50000 steps, 1000.0 ps.\n", - "step 27300, remaining wall clock time: 32 s " - ] - } - ], - "source": [ - "for dir_ in goct.fep_dirs():\n", - " r = gromacs.run.MDrunner(\n", - " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=True\n", - " )\n", - " r.run() # runs mdrun in the python shell" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg' with bzip2\n", - "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg.bz2'\n", - "mdpow.fep : INFO [FEP/octanol] Finding dgdl xvg files, reading with stride=1 permissive=False.\n", - "mdpow.fep : INFO Analysis stride is 1.\n", - "mdpow.fep : INFO Analyzing stored data.\n", - "mdpow.fep : INFO [BENZ coulomb] Computing averages and errors for 5 lambda values.\n", - "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", - "mdpow.fep : INFO [BENZ vdw] Computing averages and errors for 16 lambda values.\n", - "numkit.integration: WARNING Approximating Simpson integration statistical error with the average spacing.\n", - "mdpow.fep : INFO DeltaG0 = -(DeltaG_coul + DeltaG_vdw)\n", - "mdpow.fep : INFO [BENZ] Octanol solvation free energy (coulomb) -25109.1 (13.01) kJ/mol\n", - "mdpow.fep : INFO [BENZ] Octanol solvation free energy (vdw) -25105.4 (6.33) kJ/mol\n", - "mdpow.fep : INFO [BENZ] Octanol solvation free energy (Gibbs) 50214.5 (14.47) kJ/mol\n" - ] - }, - { - "data": { - "image/png": "iVBORw0KGgoAAAANSUhEUgAAAnwAAAHhCAYAAAD0/WNWAAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjcuMiwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy8pXeV/AAAACXBIWXMAAA9hAAAPYQGoP6dpAAC6kElEQVR4nOzdd1hT1/8H8HfYGxRkOxAHUEBUlKFWrVWpo+7Zqjhq3VpQW0fddSLauifYuq3SaqvWUUfdoDhAceMAQRyAbELO7w9/ud+EhJCEhITweT1PHuXm3HNPLsnhkzN5jDEGQgghhBCis/Q0XQBCCCGEEKJeFPARQgghhOg4CvgIIYQQQnQcBXyEEEIIITqOAj5CCCGEEB1HAR8hhBBCiI6jgI8QQgghRMdRwEcIIYQQouMo4COEEEII0XEU8BFCCCGE6DgK+AghWiEjIwNdu3aFubk5GjVqhJMnT2q6SIQQojMMNF0AQggBgPHjx8PR0REZGRk4deoU+vfvj0ePHsHW1lbTRSOEkCqPxxhjmi4EIaR6y8nJQc2aNfH48WPUrl0bANCuXTsMHToUI0aM0HDpCCGk6qMu3XJER0eDx+NJfUydOlXTxSMyzJs3DzweT+yY8PeZnJwsdnzfvn345JNPYGpqCh6Ph5s3b0o9Rj765ZdfwOPx4O3tLVf6xMREGBoagsfjIT09XeL5hw8fwsLCggv2AMDHxweJiYkqK3NlqMz3jLS6qVatWmjXrh3++uuvctOKPs6ePSuR1sTEBM+ePZO4brt27cR+77LyFT7mzZun1Gs8e/ZsmXleuXJFLG1OTg6mTJkCZ2dnmJiYwM/PD3v37pXI899//8WIESPg4eEBc3NzuLi4oEePHrh+/bpYug8fPmD69Ono1KkTatWqpdDr2Lp1K3g8HiwsLDT2OtVB2Xui6P1Q5PzQ0FCZ773S96804d+JN2/elJlG+JmIi4uTeK6kpAT29vZYtWqV4i+sAsr6WyYLdenKKSoqCh4eHmLHnJ2dNVQaoqyuXbvi8uXLcHJy4o5lZGRgyJAhCAkJwfr162FsbIwaNWpIHGvUqJEGS65dtm/fDh6Ph8TERFy9ehUBAQEy00+aNAl8Ph8AcPPmTXTu3Fns+ZycHFhZWYkds7KyklkJaxtp76PKeM8I6ybGGNLS0rB27Vp0794dhw8fRvfu3aWmLc3Ly0viWGFhIWbPno3ffvtN5vUvX74s9Tifz8fQoUORkpKCLl26KPCKJC1evBjt27cXO1b6y0bv3r0RGxuLpUuXolGjRti9ezcGDRoEgUCAwYMHc+k2bNiAt2/fYvLkyfDy8kJGRgZWrlyJwMBA/PPPP/jss88AAG/fvsXmzZvRpEkT9OzZE1u3bpWrrCkpKZg6dSqcnZ2RlZWlsdepDsrck4rcD3nO//HHHzFmzBiJ4927d4exsTFatGih8DUVcf78eWRkZKB3795qvY5KMCJTVFQUA8BiY2MVOi83N1dNJaoatOH1z507l8nzFr9w4QIDwPbt2yfzmCpow32pqNjYWAaATZ8+nRkZGbFvvvlGZvoDBw4wAKxr164MAFu6dKlEmhs3brAaNWqIHZswYQILCwtTadnVSR3vGVnvl7Lqpry8PGZsbMwGDRpUblpZ+YaEhDA9PT128+ZNsefbtm3LPvnkk3LzmThxIgPANm3aVG7aspw5c4YBYAcOHJCZ7u+//2YA2O7du8WOd+zYkTk7OzM+n88dS09Plzj/w4cPzMHBgXXo0IE7JhAImEAgYIwxlpGRwQCwuXPnllvmbt26se7du7Nhw4Yxc3PzctMzpp7XWZ62bduyYcOGyZ2eMeXuiTL3o6Lnnz17lgFgs2fPLjet8O9ERkZGmWlkfX7GjRvH/P395SqXKgnL9PTpU7nPoS5dFRA2Cd+4cQN9+/ZFjRo14O7uzj3/8OFDDB48GPb29jA2NoanpyfWrVsnkY+86coiz/nCsiYmJmLQoEGwtraGg4MDRowYIfXbkyJ5lvX6//zzT/j6+sLY2Bj169fHzz//LNbd+t9//4HH42HPnj0S1//111/B4/EQGxsr87X//fff8PPzg7GxMdzc3BARESE1Xelm8NDQULRu3RoAMGDAAPB4PNSrV0/iWLt27RS6J+XdF0XzkOf3lZSUhEGDBsHBwQHGxsaoU6cOhg4disLCQoXLLsu2bdugr6+P7777Dt26dcPevXuRl5cnNW1+fj6mTp2K2rVrY8eOHdDX15fazdmwYUPk5OTg5cuX3LGEhAR88sknCpVNU6S9j4TvmQsXLqBDhw6wtLSEmZkZgoOD8ffff0vkUd7nSF4mJiYwMjKCoaFhhV7T9OnTYWtri++//17hc3/77TesWbMGI0eOxOjRoytUDnnExMTAwsIC/fr1Ezs+fPhwpKam4urVq9wxe3t7ifMtLCzg5eWFFy9ecMeEXYKK2LlzJ86dO4f169cr+Arko8jrVAdF70lF74ey52/btg08Hk/p8b9JSUmoX78+AgIC8Pr16zLTMcYQExODPn36cMeEn+Pbt2+jX79+sLa2Rs2aNREWFgY+n4/79+8jJCQElpaWqFevHpYvXy6Rr7x1hsLUFn7qCGEUfeXKFVZcXCz2EBJ+Q6hbty77/vvv2cmTJ9kff/zBGGMsMTGRWVtbMx8fH/brr7+yEydOsPDwcKanp8fmzZvH5SFvurLIe76wrI0bN2Zz5sxhJ0+eZJGRkczY2JgNHz68QnlKe/3Hjh1jenp6rF27diwmJoYdOHCABQQEsHr16om1vjVt2pS1atVK4nW1aNGCtWjRQuZrP3XqFNPX12etW7dmhw4dYgcOHGAtWrRgderUkWjhK/2t6NGjR2zdunUMAFu8eDG7fPkyS0hIkDiWmJio8O+prPuiTB7l/b5u3rzJLCwsWL169djGjRvZ6dOn2c6dO1n//v1Zdna2wmUvS15eHrO2tmbdunVjjDF25MgRBoBFR0dLTS8s/969exljjHl4eDAPDw+pafv27ctGjhzJ8vLy2JEjR5iNjY3Mb93aRNr7KDExkZ09e5YZGhqy5s2bs3379rE//viDderUifF4PO6eCMn6HElTum4qKipiL168YJMmTWJ6enrs+PHjZaYVfZRuFRJtzfj5558ZAHb69Gnu+fJa+G7cuMFMTU1ZixYtWEFBgdQ0AFjbtm1l3VLG2P9avuzt7Zm+vj6ztLRknTp1Yv/9959YusDAQKn1REJCglytjJmZmcza2pr16tVL6vPytGalp6czW1tbtm7dOsYYU6qFT12vUyAQSPzeP/30UzZ06NAy/66Vp7x7UpH7UZHzMzMzmampKfv888/luk7pFr6zZ8+yGjVqsB49enAt7GW18Alb9R88eCCRX+PGjdnChQvZyZMn2fTp0xkANmHCBObh4cF++eUXdvLkSTZ8+HAGgB08eJA7X946Q5kWPgr4yiG8qdIewg+H8Bc8Z84cifM7d+7MXF1dWVZWltjxCRMmMBMTE/bu3TuF0pVF3vOFZV2+fLlYunHjxjETExOuuV6ZPKW9/hYtWrDatWuzwsJC7tiHDx+Yra2tWDAmvM/x8fHcsWvXrjEAbMeOHTJfe0BAAHN2dmb5+fncsezsbFazZs1yAz7GpHenlNXFosjvqaz7okwe5f2+PvvsM2ZjY8Nev35d5n2q6HuMMcZ+/fVXsQqKz+czR0dH1qZNG4m0z549Y6ampmJ/2Pv378/09PSkdlW+fv2affHFF8zU1JQ1aNCA/fPPP+WWR5tIe88EBgYye3t79uHDB+4Yn89n3t7ezNXVVezzJutzJE1ZdZOxsTFbv369XGkBMH19falpY2NjWWFhIatfvz7z9/fnyior4MvIyGB169ZltWrVYs+fPy+z7Pr6+uyzzz4r9zXeuHGDTZ48mcXExLDz58+z7du3M09PT6avry8W0DZs2JB17txZ4vzU1FQuCJflq6++YgYGBiwuLq7M11VewNenTx8WHBzM3SdFAhx1v07he1Oeh7wBRHn3pCL3oyLnb9iwgQFge/bskes6ogHfb7/9xoyMjNikSZNYSUkJl6asgG/KlCnMx8dHan4rV64UO+7n58cAsEOHDnHHiouLWa1atVjv3r25Y/LWGdSlq0a//vorYmNjxR4GBuJzXkSbdQGgoKAAp0+fRq9evWBmZgY+n889unTpgoKCAly5ckXudGVR5vwvv/xS7GdfX18UFBRwzdfK5Fn69efm5iIuLg49e/aEkZERd9zCwkJiMPmgQYNgb28v1r24Zs0a1KpVCwMGDCjztefm5iI2Nha9e/eGiYkJd9zS0lLiGhWl7O9J9L4om4es31deXh7OnTuH/v37o1atWiote2nbtm2DnZ0dunXrBgDQ19fHkCFD8N9//+Hhw4diacPCwlBUVIRffvlFrNwCgQB37tyRyLtWrVo4evQo8vLy8PDhQ3Tq1Knc8miz3NxcXL16FX379hWbXSi8Zy9fvsT9+/clziv9OSqPaN107NgxDBs2DOPHj8fatWtlphU+ZHUDGhkZYdGiRYiLi8P+/ftllqOkpAQDBw7Ey5cvsW/fPrEZ16Xx+XycPn263NfWtGlTrF69Gj179kSbNm0wfPhwXLp0CU5OTpg+fbpYWlldjbKe+/HHH7Fr1y6sWrUKzZs3L7dM0hw8eBBHjhzBli1bFO4GBtT/Ops3by7xe2/WrBm6desmcVwVkxErej8qcv62bdtga2uLXr16KXTeTz/9hNDQUCxduhQ///wz9PTKD48OHTpU5udVWEcKeXp6gsfj4YsvvuCOGRgYoEGDBtxseGXrDHlRwCcnT09P+Pv7iz1KE535CXyc0cTn87FmzRoYGhqKPYSz1t68eSN3urIoc37pxWyNjY0BfBxzpWyepV//+/fvwRiDg4ODRJlLHzM2Nsa3336L3bt3IzMzExkZGdi/fz9GjRrFlU2a9+/fQyAQwNHRUeI5accqQtnfk+h9UTYPWb+v9+/fo6SkBK6uriovu6hHjx7h/Pnz+Oqrr8QC+OHDhwP4OHNX6MyZMzh48CC+/vpr1KlTB5mZmcjMzET9+vUBQCXLldSrVw8XLlyocD7qupbw/V/6cwH8b4b/27dvJZ6Tll4W0bopJCQEmzZtQqdOnTB9+nRkZmaWmVb4KC/IGThwIJo1a4ZZs2ahuLi4zHTTp0/H6dOnsWzZMomZpqpkY2ODbt264fbt21x9ZWtrK/Vevnv3DgBQs2ZNqXnNnz8fixYtwk8//YQJEyYoVZ6cnByMHz8eEydOhLOzM/deLyoqAgBkZmYiNzdX4XxV+TotLS0lfu+WlpawtbWVOC762VZGRe9HRc6/ffs24uLi8PXXX8v8uyHNzp074eLigoEDB8qV/tq1a3j+/HmZAV/p34WRkRHMzMzEGiaExwsKCgAoX2fIi5ZlUaHS30Rq1KjBRebjx4+Xeo6bmxtMTU3lSlcWea+jCGXylPb6y1p3LS0tTeLY2LFjsXTpUmzfvh0FBQXg8/lSp9tLu4a0/KQdqwhl77PofVHH76pmzZrQ19cXm/CgqrKL2r59OxhjCA0NFTvu6emJgIAA7NixA4sWLQLwcRkWANixYwd27NghkVd1WNOwRo0a0NPTw6tXrySeS01NBQDY2dlJPKdMi0hpvr6++Oeff/DgwQO0bNmyQnnxeDwsW7YMHTt2xObNm6Wm2bNnDyIjIzFgwACEh4dX6HryYP+/X4DwXvn4+GDPnj3g8/liPS/ClmRp60XOnz8f8+bNw7x58zBz5kyly/LmzRukp6dj5cqVWLlypcTzNWrUQI8ePfDHH38onLcqXmdlq+j9qMj527ZtAwCMGjVK4XIfP34cAwYMQJs2bXD69GnUrVtXZvqDBw+iUaNGKr3nytYZ8qKAT43MzMzQvn17xMfHw9fXV+Y3J3nTVfQ6lZmnubk5/P398ccffyAiIoLLIycnR2JhWOBjy0a/fv2wfv16FBUVoXv37qhTp06512jZsiUOHTqEFStWcN+ePnz4gCNHjihcZllUcU/U8bsyNTVF27ZtceDAAfz0009SK4SKXrekpAQ7duxA06ZN4efnJ/H88OHDMWbMGBw7dgxPnjxBQkIC5s+fj08//VQibZ8+fSQCvsTERIwZMwZ37tyBu7s7fvnlF7Rq1QoAkJycjIkTJ+LSpUswMDDA5MmT8eTJEzx//hydOnWCnp4e1q1bh2HDhmHx4sXYtGkT3r9/D29vb2zevJmrkHk8HjZu3Ihly5YhKysLU6ZMwY8//lju9ZVlbm6OgIAAHDp0CBERETA1NQUACAQC7Ny5E66urmpbp094f8vq4lfU559/jo4dO2LBggUSXbW3b9/GqFGj4O3tzf3BVaf379/jr7/+gp+fH/d579WrF7Zs2YKDBw+KDQHZsWMHnJ2dJdaJXLhwIebNm4fZs2dj7ty5FSqPo6Mjzpw5I3F86dKlOHfuHI4dO6bUH2lVvE5ZRBfbVqWK3g9lzy8sLMTOnTvRsmVLpYKwunXr4r///sPnn3/OBX0NGzYsM/3BgwfRv39/ha8ji7rrDAr41Oznn39G69at0aZNG4wdOxb16tXDhw8f8OjRIxw5cgT//vuvQukqeh11lF2WBQsWoGvXrujcuTMmT56MkpISrFixAhYWFlw3hKjJkydzlVZUVJRc5Vy4cCFCQkLQsWNHhIeHo6SkBMuWLYO5ubnUa1SEKu6JOn5XkZGRaN26NQICAvDDDz+gQYMGSE9Px+HDh7Fp0yZYWlpW6LrHjh1Damoq2rVrJ/WbtfAP0sqVK3Hr1i0EBwfjxx9/lNpa1aRJE1y7dg0CgQB6enpccD958mT8+++/OHToELp3747Hjx/DysoK3bt3R48ePbB//36UlJQgMTERM2fOxKlTp7Bz505uORQA8PDwQFxcHGxsbDB37lwMHToUN27c4J7/999/cfv2bTx//hz+/v4YMGAA6tWrV+b1a9SoofDvQtSSJUvQsWNHtG/fHlOnToWRkRHWr1+PhIQE7NmzRyWteQkJCdyi1m/fvsWhQ4dw8uRJ9OrVS6LVVjStKHd393KDw2XLlqF58+Z4/fo1t1zO+/fv0bNnTxQWFuL777+XOjYT+Bh4ii4xY2BggLZt25Y7jm/w4MGoU6cO/P39YWdnh4cPH2LlypVIT09HdHQ0l+6LL75Ax44dMXbsWGRnZ6NBgwbYs2cPjh8/jp07d0JfX59Lu3LlSsyZMwchISHo2rWrxNjVwMBA7v/Hjh1Dbm4uPnz4AAC4e/cufv/9dwBAly5duC460WWbhKKjo6Gvry/x3Llz59ChQwfMmTMHc+bMUdvrFJWdnY27d+/KvNdCTZs2ldkdKs89qcj9UPR+Cv3xxx949+6dUq17Qk5OTjh37hw6d+6MTz/9FCdPnpTYVQb4+IXq8ePHCo+3lYda6wy5p3dUU/IsWFrewo1Pnz5lI0aMYC4uLszQ0JDVqlWLBQcHs0WLFimVrizynF9WWcua8VORPIViYmKYj48PMzIyYnXq1GFLly5lkyZNklhoV6hevXrM09NTrtcsdPjwYebr6yt2DWkLL1d0li5j8v+eZN2XiuYh7XXcvXuX9evXj9na2nL3ITQ0VGxpDGXfYz179pRrhp+BgQEDwO7cuVNmXlOmTGEAWFJSEmOMsfPnz7O6deuKpQkMDGS7d+9mFy9eZC4uLmIz5oTq1q0rsWyFqJycHAaAm+0GgF2/fp17PigoiB04cEDm9eW9FmNlv2f+++8/9tlnnzFzc3NmamrKAgMD2ZEjRyTOl2cBWFHSZt5aW1szPz8/FhkZKfZ7lzVLFwDbsmWLRFppdd7gwYMZAG6WrryzP0sv8As5l2VZsmQJ8/PzY9bW1kxfX5/VqlWL9erVi127dk0i7YcPH9ikSZOYo6MjMzIyYr6+vlJnarZt21ZmWUXVrVtX6dmsZc0qFd4z0dmt6nid0q4pz6O816XsPVHkfihyvlDHjh2Zubk5twyVvKR97jIzM1mrVq1YzZo1WWxsLLfkkrBemz17tkSdISs/WeWXNutdnjqDlmUhVUJRURHz8vJiHTt2lHju1q1bDAC39hLRfXv37mWtW7cWOzZgwAAWERHB9u7dK3V9RsakB2GbN29mXl5ezMrKillbWzMALDk5mTH2Mch48eIFl7ZDhw4sKipK5vVlXYsQUj0I17YUBpOenp5VahcgIerSJWo3cuRIdOzYEU5OTkhLS8PGjRtx7949/Pzzz1yax48f49mzZ5g5cyacnJwkJgYQ3eXs7Cy2wwEAPH/+HD169EDt2rXx7NkzrvtXVOmujeTkZEyZMgXnzp1D8+bNkZeXBwsLC27guzLXJ4RUX9evX0dsbCy2b9+OL7/8EpaWlgAgd/e4tqFlWYjaffjwAVOnTkWnTp0wcuRIlJSU4OjRo/j888+5NAsXLkTHjh2Rk5ODAwcOwMzMTIMlJpUpICAAPB4Pa9euBZ/Px4EDB3Dv3j2EhISgZcuWsLS0xPz581FQUICcnBxcu3YNwMctsp48ecLlk5OTAz09PdSqVQvFxcWYP39+ha9PCKm++vbti5kzZ+LLL7/E1q1bNV2cCqOAj6jd/v378fLlSxQWFiInJwfnz5+X+GMaHR2NkpISJCQkVHh2JKlajIyM8Oeff2LPnj2wtbXFkiVLcPjwYdSoUQMGBgb466+/uAVh3d3duYH+33//PWbOnAkbGxv89ttv8Pb2xrfffgtfX1+4ubmhfv36ZQ5il/f6hJDq6+nTp3j37h127dolsRZqVcRj5fV3EEIIIYSQKo1a+AghhBBCdBwFfIQQQgghOo4CPkIIIYQQHUcBHyGEEEKIjqOAjxBCCCFEx1HARwghhBCi4yjgI4QQQgjRcRTwEUIIIYToOAr4CCGEEEJ0HAV8hBBCCCE6jgI+QgghhBAdRwEfIYQQQoiOo4CPEEIIIUTHUcBHCCGEEKLjKOAjhBBCCNFxFPARQgghhOg4CvgIIYQQQnQcBXyEEEIIITqOAj5CCCGEEB1HAR8hhBBCiI6jgI8QQgghRMdRwEcIIYQQouMo4COEEEII0XEU8BFCCCGE6DgK+AghhBBCdJyBpgtAFCMQCJCamgpLS0vweDxNF4eQaocxhg8fPsDZ2Rl6elXjOzPVG4RonqbrDgr4qpjU1FTUrl1b08UgpNp78eIFXF1dNV0MuVC9QYj20FTdQQFfFWNpaQng4xvGyspKw6UhpPrJzs5G7dq1uc9iVUD1BiGap+m6gwK+KkbYHWNlZUUVNyEaVJW6RqneIER7aKruqBoDUAghhBBCiNIo4COEEEII0XEU8BFCCCGE6DiFx/CVlJSguLhYHWUhcigqKkLdunVRVFSEgoICTReHkEpRUlICPp9fKdcyMDCAvr5+mc9Xxc9gVSwzIVWNoaGhzLpD03iMMSZPQsYY0tLSkJmZqeYiEVkEAgFevHiB2rVrV5k1wAhRFmMMfD4fjLFKHeisp6dXZsVdFT+DVbHMhFRFNjY2cHR0lFpfZWdnw9raGllZWRqZPCV3C58w2LO3t4eZmVmVmqGmS0pKSpCfn4969epp9TcJQlQhIyMDHz58QK1atSqt3hEIBODz+dDT04ORkZHE81XxM1gVy0xIVcIYQ15eHl6/fg0AcHJy0nCJJMkV8JWUlHDBnq2trbrLRGQoKSkBAJiYmFDFTXRaSUkJcnJy4ODgUOn1Dp/PR3FxMYyNjSWCzKr4GayKZSakqjE1NQUAvH79Gvb29lr3WZOrbV84Zs/MzEythSGEECFN1jvCbk85R7wQQgiA/9VX2jjXQaHBHNSNSwipbFTvEEKqCm2ur2j0LiGEEEKIjqOAjxBCCCFEx1HARwghhBCi4yjgq2TJycnw9/fXmnwIIbohNDQUf/31l6aLQQjRUgrvtFFRkZGRyM7OhpWVFcLCwir78oSQaorqHkJIdVbpLXyRkZGYP38+IiMjK/vSFbZlyxb4+PigSZMm+OGHH7jjy5Ytg7e3N3x8fLBr1y4Aki1wU6dORXR0tESeZZ3bpEkThIaGwsvLC2PHjsUff/yBgIAA+Pr64vnz5wA+bpc0ePBgeHt7Y9SoUdxaW4RUlrS0NKSmpiItLU3iuXbt2mHKlCmVX6gyiNY99+/f5z5H2m769OmIiorifh4+fDjXkvfjjz/C09MTXbt25RZ8/emnn7BlyxYAwODBg/Htt98CAHbt2oW1a9dWculVT9Z7jugObas/hLS1XPKoNl26ly5dAo/HQ0hIiMx08fHxMDQ0RJs2bcSO3759G7/88gsuXLiAW7duYfr06QCAuLg47N+/H3FxcTh37hzmzJmD1NRUucok69x79+5hxowZuHPnDs6ePYuLFy/i6tWrGD9+PPbv3w8ASEhIQHh4OO7cuYOMjAwcPHhQ0duidkuWLEGLFi1gaWkJe3t79OzZE/fv3xdLM2/ePPB4PLGHo6Mj9/z58+fRvXt3ODs7g8fj4Y8//pB6rfXr18PNzQ0mJiZo3rw5/vvvP7HnP3z4gClTpqBu3bowNTVFcHAwYmNjy30N6spXUfLchw0bNsDX1xdWVlawsrJCUFAQjh07Vm7e5b3Gsq6dnp6O1NRUpKenK/x6QkND0bNnT6nHRb9QVXUVrXv69euHAwcOAPi4ttfZs2fRqVMnXLt2DcePH8etW7ewdetWXLp0CQDQunVrXLhwAQDw/PlzPHjwAABw8+ZNBAcHq/rlVTrR95wq6hdAvs9WeZ8Rea4jy5IlS8Dj8SSCCXnrP1VISUnB119/DVtbW5iZmcHPzw/Xr18vM7089Y2ydVJ5qkv9oUrVJuDbvn07Bg0ahDNnzsj8Zj9p0iRMnToVt27dElt09ezZsxgwYACsra0BADVr1gQAXLhwAX369IGJiQlq1qyJDh06yP3HXta5jRs3RuPGjaGvrw9PT098/vnnAAAfHx+8evUKANCgQQM0b94cPB4PAwYM4Cp8bXLu3DmMHz8eV65cwcmTJ8Hn89GpUyfk5uaKpfvkk0/w6tUr7nHnzh3uudzcXDRp0kRm68S+ffswZcoUzJo1C/Hx8WjTpg2++OILsd/1qFGjcPLkSfz222+4c+cOOnXqhM8//xwpKSmVnq+odu3aSW39LU2e++Dq6oqlS5ciLi4OcXFx+Oyzz9CjRw8kJiZW6DXKc21VEAgE+Pvvv9GjRw+1XqcyVbTuadGiBR49eoTMzEycOnUKbdq0gZGRES5duoRevXrByMgITk5O+OyzzwAALVu2xLVr1/DixQvUqVMHNWrUwNu3b/Ho0SM0adJE7a+3MqmifgHKf3/L8xmR5zpliY2NxebNm+Hr6yvxXEU/e/LWL+/fv0erVq1gaGiIY8eO4e7du1i5ciVsbGzKPEee+kaZOklZulh/qFKlj+GrLIWFhXj16hWys7ORnZ2NPXv2YN++fXj37h2io6MxZ84cAB9b2YSOHz/OBU9Lly7FkydP4O7ujry8PKSnp+Pdu3e4desWatWqBScnJ6kLLBYVFeHRo0ewsLCAQCAQK09ubi7u37+PvLw8JCQkIC8vT+xc0Q3ijY2NueN6enrcz3p6ely+pa+vjQs+Hj9+XOznqKgo2Nvb4/r16/j000+54wYGBmV+G/7iiy/wxRdfyLxOZGQkRo4ciVGjRgEAVq9ejX/++QcbNmzAkiVLkJ+fj4MHD+LPP//krjtv3jz88ccf2LBhAxYtWlSp+SpDnvvQvXt3sZ9/+uknbNiwAVeuXMEnn3wi9ZzyXqO81y7P8ePHMWDAAKxZswZDhw6VmubixYvQ09NDQEAAioqKkJaWBmNjYxgYGODt27fg8XhwcXFBzZo18fz5c7x//x6GhoaoU6cO92UM+Fjxv3z5Eu/evUNJSQnMzc01smtGbm4u9u3bh9OnT+P9+/didY+o3bt3o0aNGhg/frxY3SP05Zdf4vDhwzh79iz69+8PQLy+EGVqagpra2scOHAArVu3Rl5eHn799Vc4Oztr3VZPFaWK+gUo//0tz2dEnutIk5OTg6+++gpbtmyRWl+o4rMnj2XLlqF27dpiwwfq1asn8xx56htl6iRpFK0/2rVrBx8fH+jr62PHjh0wMjLCwoUL8dVXX2HChAn4/fffYW9vj7Vr14rd38LCQkybNg179+5FdnY2/P39sWrVKrRo0ULusmorpVv4GGPIzc1V+CEMVgQCgVLny1tpFxQUgDGGunXrIjExEY6OjnB1dcUXX3yBqKgosXzq1auHBg0aYOvWrVi7di18fX1hbW2NmzdvoqSkBA8fPkTr1q3x33//wcbGBmlpaUhKSgLwsfvk0KFDKCwsREZGBv79918EBATA1tYWqamp+PDhA3JycvDPP//g9evXqFGjBkxMTGBra4vatWvj999/R2FhId6/f48zZ84o9KZ6+PAhbty4AcYYDhw4ILW7ZvHixbCwsJD5KN01oU5ZWVkA/tdCKvTw4UM4OzvDzc0NAwcOxJMnT+TOs6ioCNevX0enTp3Ejnfq1Ilr9eTz+SgpKYGJiYlYGlNTU677q7LyrSwlJSXYu3cvcnNzERQUJDWNPK9RFfbu3Yv+/fvj119/LbOyBoDDhw+je/fu3NZmwMeWBwMDA3h6eqJWrVpISkpCQkICeDwe6tatCwMDA9y9exfZ2dlcPfHgwQOkpqbC3t4edevWRUlJCbfVkUAgQF5eHvLy8tRS94jat28fHB0d0bJlS3z11VcSdQ/wMSicOXMmli1bBldXV67uEdWvXz/s3r2b684FgFatWiEmJoYLjM+cOcOlb9WqFVatWoXWrVujVatW+Pnnn9XSukf1i/hnRJnrjB8/Hl27duV6cTTl8OHD8Pf3R79+/WBvb4+mTZtyY0HlGTcpT30jTxpplK0/duzYATs7O1y7dg0TJ07E2LFj0a9fPwQHB+PGjRvo3LkzhgwZItb4Mn36dBw8eBA7duzAjRs30KBBA3Tu3Bnv3r2Tu7zaSukWvry8PFhYWCh94VevXil1fk5ODszNzctNZ21tzX3j//XXXzFkyBA4OjoiMDAQr1+/xunTp7kPmL6+PpYvX46QkBCuSd3Lyws3b95EmzZtIBAI0LlzZ6SkpKBr165gjCEwMBBbt27lPiDNmzdHcXExpk2bhvr16+P9+/eYPn06mjVrhoYNG8Ld3R2mpqawt7eHnp4enJycEBAQgI4dO3LdsvPnz4eTkxOSk5Pluhe+vr5Yu3Ytrl27hoCAAPTu3VsizZgxY7gWgbK4uLjIdb2KYowhLCwMrVu3hre3N3c8ICAAv/76Kxo1aoT09HQsWrQIwcHBSExMhK2tbbn5vnnzBiUlJXBwcBA77uDgwFVQlpaWCAoKwsKFC+Hp6QkHBwfs2bMHV69eRcOGDSs138WLF2Px4sXcz/n5+bhy5QomTJjAHTt27JjEWC553blzB0FBQSgoKICFhQViYmLg5eWl9GusqPXr12PmzJn4888/0b59e5lpDx8+jIiICLFjpqamcHZ2BvDxcy3acqOMV69eoVmzZgqfJ2/dI2rbtm346quvAAA9e/bEt99+K1b3AB9bPEJCQuDp6Qngf3VPnz59uDQBAQG4d+8e2rZtCyMjIwAfu247d+4MX19fNG7cWOy+tGrVCtu3b4e3tzf4fD7evHmjloCP6pf/fUaUuc7evXtx48YNlY75VbZ+efLkCTZs2ICwsDDMnDkT165dw6RJk2BsbIwmTZqguLgYhoaGEi2Y8tQ3itRJpVWk/mjSpAlmz54NAJgxYwaWLl0KOzs7fPPNNwCAOXPmYMOGDbh9+zYCAwORm5uLDRs2IDo6mmv127JlC06ePIlt27Zh2rRpcpVZazE55Ofns7t377L8/HzuWE5ODgNQ6Y+cnBx5isxJSkpiANj9+/fZy5cvWWJiIhs0aBAbNGgQY4yx2NhY9tdffzEbGxt29uxZlp6ezgQCAfvmm29Yt27d2JMnT9jDhw/F8szNzWWxsbGsoKCAO5aRkcESExOZQCBgKSkpLCEhQeycW7dusbS0NLFjaWlp7NatWzLLX1JSwvh8PvcoLCxksbGxjM/nK3QfKmLu3Lnl/l5iY2PLzWfcuHGsbt267MWLFzLT5eTkMAcHB7Zy5UqJ5wCwmJgYsWMpKSkMALt06ZLY8UWLFrHGjRtzPz969Ih9+umnDADT19dnLVq0YF999RXz9PSUWg515fv27Vv28OFD7tGyZUu2bNkysWN5eXky75G0+yBUWFjIHj58yGJjY9kPP/zA7OzsWGJiYoVeY1nXvnnzJouNjWU3b96USNe2bVvm6urKDA0N2dWrVyWeHzZsGOvRowf38927d5mZmRn32vPz89m///7LHj16xKXRVL0jWvfw+Xy5PoOidY+QaN3DGGOPHz9mtra27NWrV9wxYd2jSvKWWVMUqWPKes+pon5hTPKzpcxnRJ7rPH/+nNnb24u9jrZt27LJkyeXmaesz72QsvWLoaEhCwoKEjs2ceJEFhgYKPNzLk99o0idJFTR+qNt27Zs3LhxYufUqVOHLV++nPtZIBAwAOzPP/9kjH38Ow2AJScni53Xs2dPNnz4cC5fWb8jafGSUFZWFgPAsrKyZL52dVG6hc/MzAw5OTkKn9ewYUO8evUKTk5OePjwoVLXVcS2bdvQokUL1KlTB/fu3YOrqyu++uor9OnTB+/fv4ezszPmzp2LzMxMdOjQgTtPIBDAxcUFxcXF3DdqIQODj7etuLgYxsbGKCgowMuXL+Hh4QEej4esrCwcOHBAbHxCcXExd55oPsJuprIIm9IBIDU1FT/88AN+/fVXuV9/6W970pTXmjRhwgQMHDhQZh7ljfWYOHEiDh8+jPPnz8PV1VVmWnNzc/j4+Mj9/rCzs4O+vr5Ei9Tr16/FvpW7u7vj3LlzyM3NRXZ2NpycnDBgwAC4ublVar41a9YU63IStvw2aNBArtdbHiMjIy4vf39/xMbG4ueff8amTZsk0sr7GpXl5+eHGzduICoqCi1atJA5zvTw4cPo2LEjTE1NxY6LnmNmZobLly/D3t5erHw3btyAm5sbatSogby8PCQlJeGTTz4RGwtbv359vH79Gk5OTvj7779hamqK2rVrSy2LQCBAYWEhjI2Nue4hZeueRo0accdE654aNWrgu+++w9u3b8U+E8K6RxmZmZnYv38/Ro8erdT5ZUlOTkbfvn3FxjwDqqlfgIrXMdpQvyh6nevXr+P169do3rw5d6ykpATnz5/H2rVrUVhYqNSYS2XrFycnJ4lWN09Pz3JXfxCtb1xdXXHhwgUsWbIEv/32m9Q05dVJoipafxgaGoql4fF4YseE+QmHmrH/H25R+jqsjPGyVY3SAR+Px1O4ewMAV3nq6ekpdX5qamq5y554enrC3NwcfD4fv/76K6ZOnYqHDx+iRo0aqFWrFjp37gxLS0vs2rULjRs3xtWrVxEfHw8DAwO8efMGGRkZyMnJwYgRI/D+/XuZg3AZY3jy5AmcnZ25cVzZ2dk4cOAA5s2bp/DrK83R0ZGrVGrUqCHxx7A8quhysbOzg52dnULXFWKMYeLEiYiJicHZs2fLDIJEFRYW4t69e3J3aRoZGaF58+Y4efIkevXqxR0/efKk1Nla5ubmMDc3x/v37/HPP/9g+fLllZpvZWOMobCwUOpzir5GRbm7u2PlypVo164d9PX1Zc40/PPPP7lB8WXh8XgwMzPj7rWQqakpd8zExARmZmZgjHFpRCdQ6enpwczMjDtHGoFAAAMDA7GATxHCuqf08hCl656LFy9ydY9QbGwsRowYgbdv38rV5SgqMzMTmzdvVnnAVxZVdekqW8doY/0i73U6dOggMYt3+PDh8PDwwPfff1/pE2xatWolsaTNgwcPULduXbnzSE9PR0FBATeWsiyy6iRRqq4/ytOgQQMYGRnhwoULGDx4MICPjTVxcXFVdu09UVVulm6tWrVQo0YNmWmE3+r/+usvpKenw9raGikpKXBxcUFCQgIAoE2bNti2bRs3I8fPzw/Ax3E6SUlJ3DUePnzIVbrLli3Db7/9BsYYBg4cCB8fH2zatAkRERHQ09NDUFAQJk6ciLlz5+Lx48do1KgRBgwYgIULFyIsLAyZmZkoKSnBggUL0Lt3bzx58gRff/01AgMDce3aNfj6+mLv3r3g8XjctXg8Hn744Qd89dVX0NfXV/hbRulve5Vt/Pjx2L17N/78809YWlpy35Ktra254HXq1Kno3r076tSpg9evX2PRokXIzs7GsGHDAHz8nTx69IjL8+nTp7h58yZq1qyJOnXqAADCwsIwZMgQ+Pv7IygoCJs3b8bz588xZswY7rx//vkHjDE0btwYjx49wrRp09C4cWMMHz6cS7N27VrExMTg9OnTKs1XVE5Ojljr+N69ewFArAWhZs2aEi3L8tyHmTNn4osvvkDt2rXx4cMH7N27F2fPnhWbzajMayzr2mlpaeX+oW7UqBHOnDmDdu3awcDAAKtXr5ZI8/r1a8TGxqpkjTF9fX3UqlULL1++hIGBAYyMjCp9kV5h3ePt7c3VOUJl1T1CVlZWAD6umyfsdZBWH2zZsgW//PIL9PT08MUXX2Dp0qWYNWsW7t69Cz8/P/Tr1w+zZs1C9+7dkZqaiszMTCxbtgx9+/ZFcnIyevToAT8/P7nqnrLoQv0ClP/ZkuczIs91RD97lpaWYmMNgY9fGm1tbcWOy/O5F6Vs/fLdd98hODgYixcvRv/+/XHt2jVs3rwZmzdvFssrLCyMqztK1zdr1qzBjRs3sG7dOu4ceeokWSqz/jA3N8fYsWMxbdo07v4uX74ceXl5GDlyZIXy1gry9PvK6pNWlIuLCwPAXFxcKpxXebp06VLuuBADAwOxcYHp6eksLi6O8fl8ZmZmxubNm8du3LjBrl69ypo1a8by8/NZYmIic3V1ZWfPnmXe3t7s1atXLC8vj718+ZLl5eWx//77j3l5ebG8vDxuzExcXBx78OABy8zMZI0bN2YCgYCdPn2aGRoasnv37jGBQMDatm3Lzp8/z2JjY7lrvX37ltWvX5+lpKSwp0+fsubNm2v1WJzSyrrvUVFRXJoBAwYwJycnZmhoyJydnVnv3r3FxnecOXNGah7Dhg0Tu9a6detY3bp1mZGREWvWrBk7d+6c2PP79u1j9evXZ0ZGRszR0ZGNHz+eZWZmiqWZO3cuq1u3rsrzLX2N8t6XZ86ckThPnvswYsQIrqy1atViHTp0YCdOnKjwayzr2t27d5c5hk90rMvdu3eZvb09CwsLY4wxNmTIENanTx/GGGNbt25lrVq1EjtfOIbv8ePHYseljYeNjY1l7969434uKSlhz549Y/Hx8SwuLo7du3ePOTs7c3VPUlISe/bsmUSZRc/Py8tjJSUlEs/JMx6uW7duCtc9QgKBgJmZmbGIiAjutZWuD86dO8e8vb2599nbt28ZY4yrI0S9ffuW8fl8dubMGa7uefr0qVJ1jzYQHU+mivqFMfk+W+V9RuS5jrTPnihp48Pkrf9Er6FM/cIYY0eOHGHe3t7M2NiYeXh4sM2bN4vd82+//Vas/KXrm4CAALZ27Vqx+kCeOkmee6Fo/SHtXtatW5etWrVK7BhKjYvMz89nEydOZHZ2dszY2Ji1atWKXbt2TWa+orR5DB+PsfLXGigoKMDTp0+5VcYrwtXVlWtte/nyZYXykqWoqAj379+HkZER3NzcxFrGhH34mZmZKC4uhoWFBXg8Hj58+ICXL1/C1taW++bE5/ORmJiI33//HQYGBpg0aRKSk5OxcuVKtGjRAh8+fOBmAQldvXoVI0aMEFtY8vvvv0dMTAwMDQ3x9OlTXLp0CS9evMAPP/zApfvuu+/QrFkzvH37Fnl5eZg5cyYAYPTo0ejatSuaNGmCvn37YuPGjWjatKnOralFqp5bt25xs/cUnQUaEhKCBg0aYO3atfjyyy/RunVrbgcbQLX1DqBY3SNtDJ9QSUkJ4uPjK+0zuHr1aon64JNPPpFa90gba/fjjz/i8OHDyM/Px8uXL/H48WMUFhaie/fuXJeivHVP6TF8mlCR9xxRjrz3vDJ/N+XVH5oiq97Kzs6GtbU1srKyuJb8ylTlunTllZ2djcLCQhQWFuL27dtizwn3uOXxeMjIyMCLFy8AfOwKdnZ2hr29PZfWwMAADRs2BJ/Px7t37/D8+XM4ODjAxMRE7u7VM2fOIDY2FmfOnMH79+/RrVs3pKeno06dOmJj8vT19aXuh8t0ZMAoIcDHdfUuXbqEs2fPcl1irVu3xqBBgzRcsqpBkfrgzJkzuHjxIi5evIikpCR8/fXX3Ngp0QktVPeQqoLqD+VVesAXFhaG7OxstUe38gwCFl2rTxYzMzP06dMHY8aMQWRkJPLy8nD27FkMGzYM48aNw8SJE2FtbY13796hZs2aaNCgAfh8Pnd+dnY2bG1t4eLigpSUFDx//hyNGzcu83qtW7fGmDFjEB4ejry8PJw5cwYLFiyQa5ArIdpuxIgRiI2NRXh4ODfovTK+mVdW3aNq0uqDoUOHSq17LC0t8eHDB+5cYd1jamqKxMREbl9dRa5FdQ/RJpqqP3SBRgK+qkh0gWXhIslt2rTB5MmT0apVKxgYGOCLL77AkiVLYGtri2bNmsHHxwcDBw5EeHg41q1bBz8/PzRp0gQ+Pj4KX0uRBZkJ0WYxMTEauW51rnuaN28OV1dXqntIlaep+kMXVPoYPlIxlT1+iBBZ1DlmR5P1jjaN4VOFqljmstAYvsqnjWP4tJU2j+FTei9dQgghhBBSNVDARwghhBCi4yjgI4QQQgjRcRTwEUIIIYToOIUCPjnmdxBCiEpRvUMIqSq0ub6SK+AT7kyRl5en1sIQQoiQJusdgUAAALToMCFEIcL6Slh/aRO51uHT19eHjY0NXr9+DeDjQsRUEWqGcDX8goKCKr+8Aqn6hN9mGWMoKChQef4WFhZIT0+HQCCotHpHIBCAz+dDT09P6vWq4mewKpa5LOp+zxFJ8t7z6vy7YYwhLy8Pr1+/ho2NjVZ+zuReeNnR0REAuKCPaIZAIMCbN2+QnJwssT4YIZUtIyMDJSUl0NfXF9uqS1UYY+Dz+UhNTa3UL5l6enplVthV8TNYFctcFnW/54gkee85/W4AGxsbLl7SNnItvCyqpKQExcXF6ioPKUdOTg78/f0RFxcHCwsLTReHVHNt27ZFeno6HBwccO7cObVdp6SkRGy7QnUyMDCQ+e28Kn4Gq2KZy1JZ7znyP/Le8+r+uzE0NJRZd2h64WWFt1bT19fXyqbK6qKoqAjPnj2DkZER7XpCNC4lJQUpKSng8/nV5v1YFT+DVbHMZamO7zlNk/ee0+9Gu1Xttn1CCFGx5ORkjBw5Em5ubjA1NYW7uzvmzp2LoqIisXTW1tbg8Xhij40bN4qluXPnDtq2bQtTU1O4uLhgwYIFErP4CgsLMWvWLNStWxfGxsZwd3fH9u3bxdIcPHgQXl5eMDY2hpeXF+0nSghRmMItfIQQosuSkpIgEAiwadMmNGjQAAkJCfjmm2+Qm5uLiIgIsbRRUVEICQnhfra2tub+n52djY4dO6J9+/aIjY3FgwcPEBoaCnNzc4SHh3Pp+vfvj/T0dGzbtg0NGjTA69evxbqvL1++jAEDBmDhwoXo1asXYmJi0L9/f1y4cAEBAQFqvBOEEF1CAR8hhIgICQkRC+Lq16+P+/fvY8OGDRIBn6wB2rt27UJBQQGio6NhbGwMb29vPHjwAJGRkQgLCwOPx8Px48dx7tw5PHnyBDVr1gQA1KtXTyyf1atXo2PHjpgxYwYAYMaMGTh37hxWr16NPXv2qPCVE0J0GXXpEkJIObKysriATNSECRNgZ2eHFi1aYOPGjdz6fcDHlrm2bduKzVbs3LkzUlNTkZycDAA4fPgw/P39sXz5cri4uKBRo0aYOnUq8vPzxfLp1KmT2HU7d+6MS5culVnewsJCZGdniz0IIdUbtfARQogMjx8/xpo1a7By5Uqx47Nnz0aXLl1gamqK06dPIzw8HG/evMHs2bMBAGlpaRKtdQ4ODtxzbm5uePLkCS5cuAATExPExMTgzZs3GDduHN69e8eN40tLS+POE80nLS2tzDIvWbIE8+fPr+hLJ4ToEGrhI4RUC/PmzZOYZFH6ERcXJ3ZOamoqQkJC0K9fP4waNUrsuWnTpiEoKAh+fn4IDw/HggULsGLFCrE0pdcOFE7YEB4XCATg8XjYtWsXWrZsiS5duiAyMhLR0dFirXzS8pG1LuGMGTOQlZXFPV68eCHnXSKE6Cpq4SOEVAsTJkzAwIEDZaYRbZFLTU1F+/btERQUhM2bN5ebf2BgILKzs7l1yBwdHSVa4YQL1wtb7JycnODi4iI22cPT0xOMMbx8+RINGzYsM5/SrX6ijI2Nq+3Ct4QQ6SjgI4RUC3Z2drCzs5MrbUpKCtq3b4/mzZsjKipKrt0p4uPjYWJiAhsbGwBAUFAQZs6ciaKiIhgZGQEATpw4AWdnZy6wbNWqFQ4cOICcnBxuQeQHDx5AT08Prq6uXD4nT57Ed999x13rxIkTCA4OlvelE0IIdekSQoio1NRUtGvXDrVr10ZERAQyMjKQlpYm0coWHR2NhIQEPH78GFu3bsWsWbMwevRormVt8ODBMDY2RmhoKBISEhATE4PFixdzM3SFaWxtbTF8+HDcvXsX58+fx7Rp0zBixAiYmpoCACZPnowTJ05g2bJlSEpKwrJly3Dq1ClMmTKlUu8LIaRqoxY+QggRceLECTx69AiPHj3iWtmERBdNFgZ5AoEA9evXx4IFCzB+/HjueWtra5w8eRLjx4+Hv78/atSogbCwMISFhXFpLCwscPLkSUycOBH+/v6wtbVF//79sWjRIi5NcHAw9u7di9mzZ+PHH3+Eu7s79u3bR2vwEUIUQgEfIYSICA0NRWhoaLnpLly4UO5+mD4+Pjh//rzMNB4eHjh58qTMNH379kXfvn3LLRMhhJSFunQJIYQQQnQcBXyEEEIIITqOAj5CCCGEEB1HAR8hhBBCiI6jgI8QQgghRMdRwEcIIYQQouMo4COEEEII0XEU8BFCCCGE6DgK+AghhBBCdBwFfIQQQgghOo4CPkIIIYQQHaezAV9ycjJGjhwJNzc3mJqawt3dHXPnzkVRUZFYOh6PJ/HYuHGjWJo7d+6gbdu2MDU1hYuLCxYsWCC2iToAFBYWYtasWahbty6MjY3h7u6O7du3i6U5ePAgvLy8YGxsDC8vL8TExKjnxRNCiJpFRkZi3rx5iIyM1HRRCCFyMNB0AdQlKSkJAoEAmzZtQoMGDZCQkIBvvvkGubm5iIiIEEsbFRWFkJAQ7mdra2vu/9nZ2ejYsSPat2+P2NhYPHjwAKGhoTA3N0d4eDiXrn///khPT8e2bdvQoEEDvH79Gnw+n3v+8uXLGDBgABYuXIhevXohJiYG/fv3x4ULFxAQEKDGO0EIIaoXGRmJlJQUuLi4ICwsTNPFIYSUQ2cDvpCQELEgrn79+rh//z42bNggEfDZ2NjA0dFRaj67du1CQUEBoqOjYWxsDG9vbzx48ACRkZEICwsDj8fD8ePHce7cOTx58gQ1a9YEANSrV08sn9WrV6Njx46YMWMGAGDGjBk4d+4cVq9ejT179qjwlRNCCCGEiNPZLl1psrKyuIBM1IQJE2BnZ4cWLVpg48aNEAgE3HOXL19G27ZtYWxszB3r3LkzUlNTkZycDAA4fPgw/P39sXz5cri4uKBRo0aYOnUq8vPzxfLp1KmT2HU7d+6MS5cuySxzYWEhsrOzxR6EEEK0F3V3E22ksy18pT1+/Bhr1qzBypUrxY4vXLgQHTp0gKmpKU6fPo3w8HC8efMGs2fPBgCkpaVJtNY5ODhwz7m5ueHJkye4cOECTExMEBMTgzdv3mDcuHF49+4dN44vLS2NO080n7S0NJnlXrJkCebPn1+Rl04IIaQSUXc30UZVroVv3rx5UidaiD7i4uLEzklNTUVISAj69euHUaNGiT03e/ZsBAUFwc/PD+Hh4ViwYAFWrFghlobH44n9LJywITwuEAjA4/Gwa9cutGzZEl26dEFkZCSio6PFWvmk5VP6WGkzZsxAVlYW93jx4oUcd4kQQggh5H+qXAvfhAkTMHDgQJlpRFvkUlNT0b59ewQFBWHz5s3l5h8YGIjs7Gykp6fDwcEBjo6OEq1wr1+/BvC/lj4nJye4uLiITfbw9PQEYwwvX75Ew4YNy8yndKtfacbGxmLdyYQQQgghiqpyAZ+dnR3s7OzkSpuSkoL27dujefPmiIqKgp5e+Q2a8fHxMDExgY2NDQAgKCgIM2fORFFREYyMjAAAJ06cgLOzMxdYtmrVCgcOHEBOTg4sLCwAAA8ePICenh5cXV25fE6ePInvvvuOu9aJEycQHBws70snRKvcuHGD+/JDCCFEu1W5Ll15paamol27dqhduzYiIiKQkZGBtLQ0sVa2I0eOYMuWLUhISMDjx4+xdetWzJo1C6NHj+Za1QYPHgxjY2OEhoYiISEBMTExWLx4MTdDV5jG1tYWw4cPx927d3H+/HlMmzYNI0aMgKmpKQBg8uTJOHHiBJYtW4akpCQsW7YMp06dwpQpUyr93hCiCmvXrkVxcTEASKxLSQghRLtUuRY+eZ04cQKPHj3Co0ePuFY2IeEfJ0NDQ6xfvx5hYWEQCASoX78+FixYgPHjx3Npra2tcfLkSYwfPx7+/v6oUaMGwsLCxAbiWlhY4OTJk5g4cSL8/f1ha2uL/v37Y9GiRVya4OBg7N27F7Nnz8aPP/4Id3d37Nu3j9bgI1XWf//9x/2/sLBQgyUhhBBSHp0N+EJDQxEaGiozTem1+sri4+OD8+fPy0zj4eGBkydPykzTt29f9O3bt9zrEaLt0tLS8OjRI+7nDx8+aLA0hBBCyqOzAR8hRH0uXrwIANDX10dJSQmKiooQFxcHf39/DZeMEEIqLjIyEtnZ2bCystKZpXUo4COEKEzYnWtiYoLc3FwAQEREBPbu3avJYhFCiEzyBnK6uJaizk7aIISoz4ULFwCAm7kOAAcOHOB2nyGEEG0UGRmJ+fPnV8tdUCjgI4Qo5MOHD4iPjwcAbja7sbExBAIBVq1apcmikWqAZoQTohwK+AghCrly5QoEAgHq1q0LfX19AODWn9y2bRvevXunyeIRHSfcT7ygoEDDJSGkaqGAjxCiEGF3bps2bbhjxsbGaNKkCXJzc7Fx40ZNFY1UA8JAjwI+QhRDAR8hRCHCCRutW7fmjvF4PEydOhUA8Msvv9C6fEQt8vPzwefzAQBFRUUaLk31kJGRgczMTABAbm4url69yrWykqqFAj5CiNyKi4tx5coVAOItfAAwYMAAuLq6Ij09HTt37tRE8YiOS0xM5P5fXFxMXywqQXR0NDcTPzMzE4GBgbC2toaLiws+//xzTJo0CRs2bMDZs2dRUlKi4dISWSjgI4TI7caNG8jPz0fNmjXh4eEh9pyhoSG3VeDKlSshEAg0UEKiy27duiXzZ6J6qamp3P+NjY3h7OzMHT99+jTWrFmDcePGoX379mJblxLtQwEfIURuwvF7rVu3hp6eZPXxzTffwMrKCvfu3cOxY8cqu3hEx5UO8K5du6ahklQfr1+/5v5vZ2eHlJQUZGZm4vLly9i+fTumTZuGrl27om7duhospeZERkZi3rx5VWKZF1p4mRAiN2nj90RZWVnh22+/xYoVK7BixQp07dq1MotHdFzpgO/q1auYMGGChkpTPWRkZEgcs7a2RmBgIAIDA7ljjx8/RoMGDSqzaFqhKi3QTC18hBC5MMbEWvjKMmnSJBgYGODcuXOIjY2trOIRHccYoxY+DRBt4ZNFuDQTQGslaisK+Aghcrl//z7evn0LExMTNG/evMx0rq6uGDx4MICP260RogovXrxAVlaW2LEHDx7g/fv3GipR9SCthU8aS0tL7v8U8GknCvgIIXIRducGBASIbakmTXh4OADg999/x9OnT9VeNqL7hK17BgYfRyIJF/2mVmT1YYzJHfCZmpqKnUe0DwV8hBC5SFtwuSy+vr7o3LkzbbdGVEYY8BkaGgL43z7OV69e1ViZdF1WVhaKi4vlSsvj8cDj8QCAZuhrKQr4CCFyKW/CRmnChZhpuzWiCmUFfDSOT32E4/eEgVx5hDP3qYVPO1HARwgpV0pKCp4+fQo9PT0EBQXJdU6HDh3g5+eHvLw82m6titDmJSZKB3zCf69evUoBhpoIAz5pSzBJIwwM6fehnSjgI4SUS9id26RJE1hZWcl1Tunt1mjvU+0XGRmJ+fPna13Al5ubi0ePHgEQb+EzMDBARkYGnj17psni6Szh+D1FAz7q0tVOFPARQsolz3Is0vTv3x+1a9dGeno6du3apY6ikWrgzp07YIzBycmJm6zB4/HQpEkTADSOT12ELXzCe14e6tLVbhTwEULKpciEDVGi261FRERUiW/+ycnJGDlyJNzc3GBqagp3d3fMnTsXRUVFYumsra25gerCR+mu6zt37qBt27YwNTWFi4sLFixYIPHHcNeuXWjSpAnMzMzg5OSE4cOH4+3bt2JpDh48CC8vLxgbG8PLywsxMTHqefFaStidKwzwhAICAgBQwKcuyrbwUcCnnSjgI4TIlJWVxf3BVbSFDwBGjRoFKysrJCUl4ejRo6ounsolJSVBIBBg06ZNSExMxKpVq7Bx40bMnDlTIm1UVBRevXrFPYYNG8Y9l52djY4dO8LZ2RmxsbFYs2YNIiIixLpLL1y4gKFDh2LkyJFITEzEgQMHEBsbi1GjRnFpLl++jAEDBmDIkCG4desWhgwZgv79+1erIKe8gI8mbqiHsmP4qsIXu+qIAj5CiEyXL18GYwzu7u5wcnJS+HwrKyuMGTMGALBixQpVF0/lQkJCEBUVhU6dOqF+/fr48ssvMXXqVBw6dEgirY2NDRwdHbmH6Fpku3btQkFBAaKjo+Ht7Y3evXtj5syZiIyM5FpArly5gnr16mHSpElwc3ND69at8e233yIuLo7LZ/Xq1ejYsSNmzJgBDw8PzJgxAx06dMDq1avVfi+0RVkBX8uWLQEA169fl3v5ECI/YQsfdenqBgr4CCEyKbocizSTJk2CoaEhzp8/XyVbY7KyslCzZk2J4xMmTICdnR1atGiBjRs3irVsXL58GW3btoWxsTF3rHPnzkhNTUVycjIAIDg4GC9fvsTRo0fBGEN6ejp+//13sT2IL1++jE6dOoldt3Pnzrh06VKZ5S0sLER2drbYo6oSCAS4ffs2AMmAr1GjRrC2tkZBQQESEhI0UTydRrN0dQsFfIQQmZQdvyfKxcWlym639vjxY6xZs4ZrpRSaPXs2Dhw4gFOnTmHgwIEIDw/H4sWLuefT0tLg4OAgdo7w57S0NAAfA75du3ZhwIABMDIygqOjI2xsbLBmzZpy8xHmIc2SJUtgbW3NPWrXrq3ci9cCT58+RU5ODoyNjdGoUSOx5/T09NCiRQsANI5PHahLV7dQwEcIKVNhYSH3h7QiLXzA/7ZbO3jwIJ48eVLhsilq3rx5EpMsSj9Eu1IBIDU1FSEhIejXr5/YuDoAmDZtGoKCguDn54fw8HAsWLBAosu69IK1wpYP4fG7d+9i0qRJmDNnDq5fv47jx4/j6dOnEsGltHxkLYY7Y8YMZGVlcY8XL17IcYe0k7A719vbm9tWTRSN41MfRSdtUJeudpP89BBCyP+7fv06CgsLUatWLYnWFUX5+Pigc+fO+Oeff7B69Wr88ssvKiqlfCZMmICBAwfKTFOvXj3u/6mpqWjfvj2CgoKwefPmcvMPDAxEdnY20tPT4eDgAEdHR4lWOGGLibDFbsmSJWjVqhWmTZsG4OOWdObm5mjTpg0WLVoEJyenMvMp3eonytjYWKwruSora/yekHAcH7XwqZZAIMCbN28AyD+Gj7p0tRu18BFCyiS6/p682yvJIgxstm3bJrH0iLrZ2dnBw8ND5sPExATAx51F2rVrh2bNmiEqKkquFo74+HiYmJjAxsYGABAUFITz58+LLedy4sQJODs7c4FlXl6eRN7CP67CP5pBQUE4efKkWJoTJ04gODhYqftQ1cgb8N27d69Kj1XUNu/fv0dJSQkA6tLVFRTwEULKpIoJG6I+++wzrd9uLTU1Fe3atUPt2rURERGBjIwMpKWlSbSyRUdHIyEhAY8fP8bWrVsxa9YsjB49mmtZGzx4MIyNjREaGoqEhATExMRg8eLFCAsL4/4wdu/eHYcOHcKGDRvw5MkTXLx4EZMmTULLli3h7OwMAJg8eTJOnDiBZcuWISkpCcuWLcOpU6e49Q11XXkBn6OjI+rUqQPGmESXPFGesDXaxsaG9tLVERTwEUKkEggEuHjxIoCKTdgQxePxuFa+NWvWaOV2aydOnMCjR4/w77//wtXVFU5OTtxD1NatWxEUFARfX1/8/PPPWLBgAVauXMk9b21tjZMnT+Lly5fw9/fHuHHjEBYWhrCwMC5NaGgoIiMjsXbtWnh7e6Nfv35o3Lix2BIwwcHB2Lt3L6KiouDr64vo6Gjs27ePG7umy7KysrgZzb6+vmWmowWYVU8Y8NWqVUvuc6iFT7vRGD5CiFR3797F+/fvYWZmBj8/P5Xl269fP/zwww948eIFdu7cKTEZQtNCQ0MRGhpabroLFy6Uu6+wj48Pzp8/LzPNxIkTMXHiRJlp+vbti759+5ZbJl0jXI6lTp06qFGjRpnpAgICcODAAZq4oULCCRv29vZc0F0eGsOn3aiFjxAilXD8XmBgILdhvSoYGhriu+++A1B1tlsjmlFed66Q6MQNCjZUQ9jCZ29vL/c51KWr3SjgI4RIpYr198oyatQoWFtb4/79+/j7779Vnj/RDfIGfM2aNYO+vj5evXqFlJSUyihapYuMjMS8efPEtuZTJ2ELnzJduowx+iKnhSjgI4RIpeoJG6IsLS3x7bffAqh6CzGTyiNvwGdubg5vb28AujuOLzIyEvPnz6+0gE+ZFj7RyR25ubkqLxOpGAr4CCESnj9/jufPn0NfXx+BgYFquUZV326NqFdJSQm3XVp5AR9ACzCrWkVa+ADgw4cPKi8TqRidDfiSk5MxcuRIuLm5wdTUFO7u7pg7d67YmlgApK62X3q5iDt37qBt27YwNTWFi4sLFixYIDFGYdeuXWjSpAnMzMzg5OSE4cOHS6wzdvDgQXh5ecHY2BheXl6IiYlRz4tH5Tf/E90i7M5t2rQpLCws1HKNqrzdGlG/hw8fIj8/H+bm5nB3dy83PS3ArFoVbeGjgE/76GzAl5SUBIFAgE2bNiExMRGrVq3Cxo0bMXPmTIm0UVFRePXqFfcYNmwY91x2djY6duwIZ2dnxMbGYs2aNYiIiBALpC5cuIChQ4di5MiRSExMxIEDBxAbGys2+/Dy5csYMGAAhgwZglu3bmHIkCHo37+/2iqnym7+J7pFneP3RE2dOhWA5rZbI9pL2J3r4+Mj18K/wha+uLg4bsFgojxlAj5ROTk5qiwOUQGdDfhCQkIQFRWFTp06oX79+vjyyy8xdepUsfWthGxsbODo6Mg9TE1Nued27dqFgoICREdHw9vbG71798bMmTMRGRnJtfJduXIF9erVw6RJk+Dm5obWrVvj22+/FVsEdPXq1ejYsSNmzJgBDw8PzJgxAx06dMDq1avVfi8IUZQ6x++J8vb2RkhICAQCAVatWqXWa5GqRRjwyVp/T5SnpycsLCyQm5uLu3fvqrNo1YIyXbqiqIVP++hswCdNVlYWatasKXF8woQJsLOzQ4sWLbBx40ax2UWXL19G27Ztxfal7Ny5M1JTU7m1iYKDg/Hy5UscPXoUjDGkp6fj999/R9euXcXy6dSpk9h1O3fujEuXLsksc2FhIbKzs8UehKjT+/fvubFTrVq1Uvv1hAsxb9++vdK3WyPaS94JG0L6+vrw9/cHQOP4KqqkpIT7LCrbwkcBn/apNgHf48ePsWbNGowZM0bs+MKFC3HgwAGcOnUKAwcORHh4OBYvXsw9n5aWJrFJufBn4VZLwcHB2LVrFwYMGAAjIyM4OjrCxsYGa9asKTef0ts1lbZkyRJYW1tzj9q1ayv+4glRgPBLSKNGjSTes+rQvn17NG3aFHl5ediwYYPar0eqBkUDPoB23FCVt2/fcj1Ytra2SuVBAZ/2qXIB37x586ROtBB9lN5PMTU1FSEhIejXr5/Eqv6zZ89GUFAQ/Pz8EB4ejgULFmDFihViaUrvIyj8IAiP3717F5MmTcKcOXNw/fp1HD9+HE+fPpUILqXlU94ehTNmzEBWVhb3ePHiRTl3iJCKqazuXCEej8eN5dPW7dZI5Xr79i23np68XboATdxQFeH4PVtbWxgYKLchFwV82qfKba02YcIEDBw4UGaaevXqcf9PTU1F+/btERQUhM2bN5ebf2BgILKzs5Geng4HBwc4OjpKtMIJPwzC1o8lS5agVatWXNeUr68vzM3N0aZNGyxatAhOTk5l5lNeC4qxsbFYdzIh6lZZEzZE9evXDzNmzMDz58/x22+/4Ztvvqm0axPtI2zdq1+/PiwtLeU+T9jCl5CQgNzcXJibm6ulfLpOdFs1ZdGkDe1T5Vr47Ozs4OHhIfNhYmICAEhJSUG7du3QrFkzREVFyTXTKz4+HiYmJrCxsQEABAUF4fz582LLuZw4cQLOzs5cYJmXlyeRt76+PoD/tQYGBQXh5MmTYmlOnDiB4OBgpe4DIepQUFCA2NhYAJXXwgd83G5typQpAICVK1fSKv3VnDLducDHpX6cnZ0hEAhw/fp1uc+jZazECRs1lJ2wAVALnzaqcgGfvFJTU9GuXTvUrl0bERERyMjIQFpamlgr25EjR7BlyxYkJCTg8ePH2Lp1K2bNmoXRo0dzrWqDBw+GsbExQkNDkZCQgJiYGCxevBhhYWFcd2z37t1x6NAhbNiwAU+ePMHFixcxadIktGzZEs7OzgCAyZMn48SJE1i2bBmSkpKwbNkynDp1ivsjR4g2iI2NRVFRERwdHeVa+0yVRLdb++uvvyr12kS7KBvwAcotwEzLWImr6JIsAAV82khnA74TJ07g0aNH+Pfff+Hq6gonJyfuIWRoaIj169cjKCgIvr6++Pnnn7FgwQKsXLmSS2NtbY2TJ0/i5cuX8Pf3x7hx4xAWFoawsDAuTWhoKCIjI7F27Vp4e3ujX79+aNy4sdgSMMHBwdi7dy+ioqLg6+uL6Oho7Nu3j6ucCNEGouP3yhtfqmqWlpbcuFdaiLl6q0jAR+P4Kq6iS7IAFPBpoyo3hk9eoaGhCA0NlZkmJCQEISEh5ebl4+OD8+fPy0wzceJETJw4UWaavn37om/fvuVejxBNEY7fq8zuXFGTJk1CZGQk/vvvP1y9epW+EFVDxcXF3Dp6ldXCR8RRC59u0tkWPkKIYkpKSrglWSpzwoYoZ2dnfPXVVwCola+6SkpKQlFREaysrMQm4MnL398fPB4Pz58/L3fZKyIdTdrQTRTwEUIAfJzZmJWVBQsLC4WWwlC18PBwAMChQ4fw+PFjjZWDaIboDhvKDCuwtLSEl5cXAGrlUxZN2tBNFPARQgD8rzs3ODhY6bW3VMHb2xtffPEFbbdWTVVk/J4QLcBcMdSlq5so4COEAKj8BZdlES7ETNutaacrV64gNTVVLXmrIuCjiRsVQ5M2dBMFfIQQMMa0KuBr3749mjVrhvz8fKxfv17TxSGlbN++nVtjVNVU2cIXGxtLazoqqLi4GO/fvwdALXy6hgI+QgiePXuG1NRUGBgYaMXMWNpuTbv9+++/ask3LS0Nr1+/hp6eHry9vZXOx9vbG6ampsjOzsb9+/dVWELd9+bNGwCAnp4eatasqXQ+NGlD+1DARwjhWveaN28OMzMzDZfmo379+qFOnTrIyMjAr7/+qunikP/37Nkzsck0qmxBE7buNWzYsELvQwMDAzRv3hwATdxQlHD8np2dnVy7U5UlJyeHWle1DAV8hBCN7J9bHgMDA3z33XcAaLs1bXLmzBmxn/l8vsz0imxbporuXCEax6ccVSzJIpSbm1vhPIjq6OzCy4QQ+Sk7fi8sLAzZ2dmwsrJSR7EwcuRIzJs3Dw8ePMCRI0fQo0cPtVwH+BiYCF+L6E46RFzp7lx5Ar6UlBS4uLiUe19VGfDRAszKUcWSLEIfPnyApaVlhfMhqkEBHyHV3Js3b3Dv3j0AQKtWrRQ6V92BkaWlJcaOHYulS5ciIiJC7QGfvIFJdcUY4wI+fX19lJSUlBvwKUIdAd+tW7eQn58PU1PTCudZHahiSRYejwfGGE3c0DLUpUtINXfx4kUAgKenJ+zs7DRcGkkTJ06EoaEhLly4gCtXrmi6ONXaw4cPkZKSAiMjI26MnaoCvoKCAiQlJQFQTcBXp04d2Nvbg8/n4+bNmxXOr7pQxZIswrF/NHFDu1DAR0g1p+n9c8vj7OyMr7/+GgBtt6Zpwta94OBgGBoaAlBdwHf37l2UlJSgZs2acHFxqXB+PB6PFmBWgqpa+ABamkXbUMBHSDWnjRM2SqPt1rSDMOD77LPPuN1Y+Hy+Stbku337NoCPrXvKbKkmjXDiBo3jk58qJm2oKuBTZMIPKR8FfIRUY3l5eYiLiwOgvS18APDJJ5+gS5cuYIxR5a8hAoGAm6ErGvAxxpCSklLh/FU5fk+IWvgUp4pJG8IuXVUEfPPnz6fPvIqofNKGIoOd6ZdIiGZdu3YNfD4fLi4uqFevnqaLI9PUqVNx9OhRREVFYf78+Vo53lCXJSQk4M2bNzAzM0OLFi3EWuHu378PV1fXCuWvjoCvRYsWAIAnT54gIyNDJTNPdR116eoulQd88fHxcqVTVZM9IUR5osuxaPtnsl27dmjWrBlu3LiB9evXY86cOZouUrUi7M5t06YNjIyMxJ67f/8+OnTooHTejDG1BHw2NjZo3Lgx7t+/j9jYWHTp0kVleesqVUzaENYlVXHSBp/Px61bt6pk2cuj8oCv9KKchBDtVRXG7wnxeDxMmzYNgwYNwtq1azFt2jRaaqMSiY7fK62i25elpKTg3bt3MDAwgJeXV4XyKq1ly5a4f/8+rl69SgFfOQoLC5GdnQ2gYi18qurSrQw5OTm4evUqLly4gAsXLuDy5ctiC0bn5+drsHSqRWP4CKmm+Hw+Ll26BEC7x++J6tu3L+rWrYuMjAz89ttvmi5OtcHn83Hu3DkA6gn4hK17Hh4eMDY2rlBepdECzPITtu4ZGBjAxsZG6Xy0uUu3pKQEAJCZmQl/f3/Y2Njg888/x7x583Dq1Cnk5ubC2tqaG6OalZWlMzuGqD3gy8zMxMqVKzFq1Ch88803iIyMRFZWlrovSwgpx+3bt5GTkwMrK6sKbVRfmWi7Nc2Ij49HdnY2rK2t0bRpU4nnHzx4UKH81dGdKyQa8KliNrE8Kus6qiY6YaMiQzy0NeBLTU1Feno6gI/bvl2/fh0lJSWoU6cOBg8ejPXr1+P27dt49+4d16VdUlKCBQsWaLLYKqPWgC8uLg7u7u5YtWoV3r17hzdv3mDVqlVwd3fHjRs31HlpQkg5hN25rVq1gr6+voZLI7+RI0fCxsaG226NqJ+wO7ddu3ZS3yvJyckoKChQOn91Bny+vr4wNjbGu3fvKm1Jn/fv3wOoemPYVLWPrrZ26V6+fJkLxs3NzbF79248e/YMz549w65duzB27Fj4+PhAT0+Pew3Axwmmd+7c0VSxVUatAd93332HL7/8EsnJyTh06BBiYmLw9OlTdOvWDVOmTFHnpQkh5VB2/1xNs7CwwNixYwEAK1as0HBpqgdZ4/eE22g9evRI6fzVGfAZGRlxrZKVsTzLmTNnuHFfWVlZ3LCJqkBV++hq66QN0aEHNjY2GDRoEOrUqSPzHBMTE/D5fIwZM6bK9yiovYXv+++/5/rCgY9dMtOnT+fW/iKEVD7GWJWasFGacLu1ixcv4vLly5oujk4rKirivhxIC/iE9buy4/jy8vLw8OFDAOoJ+IDKW4C5pKREYmmyfv36cd2I2kTaosaqWJIF0N4uXWXeo9bW1rCwsMClS5ewbds2NZSq8qg14LOyssLz588ljr948QKWlpbqvDQhRIbHjx8jLS0NRkZG3FplVYmTkxNtt1ZJrl69ivz8fNSqVQuffPKJxPMVDfgSEhIgEAjg4OAABweHCpW1LJW1APOOHTtw8+ZNLuAxMDBAamoqBg0apLIt6FRF2qLGut6lK9yrWREGBgbcGL7vv/+eC4qrIrUGfAMGDMDIkSOxb98+vHjxAi9fvsTevXsxatQoDBo0SJ2XJoTIIGzda9GiBUxMTDRcGuUIt1uLiYmpUHcikU20O1faQH7hnrrKBnzq7M4VErbwxcfHo7CwUC3X+PDhA2bNmgUAXINGzZo1YWFhgTNnzmD27Nlqua4qqbpLV5sCPsaY0u/RiRMnws/PD+/fv8fUqVNVXLLKo/J1+ERFRESAx+Nh6NCh3H6LRkZGGDt2LJYuXarOSxNCZKiq4/dECbdbO3r0KFatWoV169Zpukg6Sdb4PaDiLXyKBnxhYWHIzs6GlZWV3Ndwd3eHra0t3r59i9u3b6ulVXvZsmVIS0tDgwYNkJeXh+zsbBgaGmL79u3o378/li1bhsDAQPTs2VPl11aVslr4FL3n2hjwpaenK71CiIGBATZt2oTAwED89ttvCA0NLfPzoM3U2sJnZGSEn3/+Ge/fv8fNmzdx8+ZNvHv3DqtWrVL5WkuEEPkJW/iqcsAHANOmTQMAREVF4c2bNxouje7Jy8vjxkjKE/ApsxyJMgHfvHnzFNrGk8fjca186ujWff78OVauXAng40Qi0ZbQfv36cUsJDRs2jBuvqI3KauGT956HhYVh7ty5GDVqFADtmrQh/EKi7IoELVu25CaLjR07Vm0txeqk9nX4CgoKkJCQgGfPniE5ORmnTp3C4cOHcfjwYXVfmhAixevXr7l101q1aqXh0lRM27Zt0bx5c+Tn52P9+vUqyZPP52PkyJFwc3ODqakp3N3dMXfuXBQVFYmls7a2Bo/HE3ts3LiRe76goAChoaHw8fGBgYFBmS07586dQ/PmzWFiYoL69euL5SF08OBBeHl5wdjYGF5eXoiJiVHJay3PxYsXUVxcjNq1a8Pd3V1qGgMDA/B4PGRmZiocdDPGcPv2bQDq7dIF1Dtx44cffkBBQQHatWuHHj16SDy/bNkytG7dGtnZ2ejTp4/WLuRb0TF8wsBw8uTJAD4GfNoys1U4fk90EqmifvrpJzg6OuLBgwdYtmyZqopWadQa8B0/fhy1a9dGYGAgvvzyS/Ts2ZN79OrVS52XJoSUQdi65+3tjRo1ami4NBUj3G4NANauXauSbZD4fD4EAgE2bdqExMRErFq1Chs3bsTMmTMl0kZFReHVq1fcY9iwYdxzJSUlMDU1xaRJk/D5559LvdbTp0/RpUsXtGnTBvHx8Zg5cyYmTZqEgwcPcmkuX76MAQMGYMiQIbh16xaGDBmC/v37V8oSI+WN3wM+/g6ES1so2q2bnJyM7OxsGBkZoXHjxhUrbDnUNXHjypUr2LNnD3g8HlatWlXmOMf9+/fDwcEBd+7cwZgxY7RycWZVzdIVnZRZWcGttFnHooTvzYoEfDY2Nli1ahUAYPHixVrdWisVUyN3d3c2btw4lpaWps7LVCtZWVkMAMvKypKZzsXFhQFgLi4ulVQyUlV89913DAAbO3aspouiEsXFxaxu3boMANu4caPS+cj6zCxfvpy5ubkxxv73GQTAYmJi5Mp72LBhrEePHhLHp0+fzjw8PMSOffvttywwMJD7uX///iwkJEQsTefOndnAgQPlurZomRWtN1q2bMkAsB07dshM26lTJwaAbd26tdw8RcXExDAArGnTpnK/FmVlZGRwv7d3797JXUZZBAIBCwwMZADYiBEjys3v3LlzTF9fnwFg69evV+haqq7TS+eXm5vL3Z/y3iflEQgETE9PjwFgKSkpKitjRdJ+8cUXDACzsbGRK8+y8hMIBNz7/fPPP2fOzs5yl1Hez6G6qLWF7/Xr1wgLC1PbVHtCiOJ0YcKGqNLbrQn3ylSlrKws1KxZU+L4hAkTYGdnhxYtWmDjxo0Kd19dvnwZnTp1EjvWuXNnxMXFobi4WGYaWQv6FhYWIjs7W+yhqKysLG691Pbt28tMK2ydU7SFTzh+z9fXV+HyKcrOzo7rlo6NjVVJnnv37sWVK1dgbm6ORYsWlZv+008/5SYsTp48uVJaaeUl7M41Njau8LJpPB6Py0NbJm6oooUP+Pja1q1bB2NjY5w6dUolvQqVRa0BX9++fXH27Fl1XoIQooCcnBzEx8cD0J2AD/jfdmsPHz5U+XZrjx8/xpo1azBmzBix47Nnz8aBAwdw6tQpDBw4EOHh4Vi8eLFCeaelpUl8IXZwcACfz+fGw5WVJi0trcx8lyxZAmtra+5Ru3ZthcoFAOfPn4dAIECDBg3KPb9Ro0YAlA/41D1+T0iV4/jy8/Px/fffAwBmzJgBJycnuc4LDw9Hnz59UFxcjL59+3KBlqapah9dIWHApw0TNwoKCvD06VMAFQ/4AKBBgwbcMjvKzvzVBLUGfGvXrsWhQ4cQGhqKlStX4pdffhF7EEIq19WrV7nNwsvbUqgqkWe7tXnz5klMshB9pKSkSJyTmpqKkJAQ9OvXj5t5KDRt2jQEBQXBz88P4eHhWLBggVJbvZX+48r+f2yX6HFpaWT9UZ4xYwaysrK4x4sXLxQuV3nLsYiqaAtfZQV8qhzHFxkZiRcvXqBOnToKzxjevn07GjVqhJcvX2Lw4MFqaZVWlKoWXRaysLAAoB0tfI8ePQJjDNbW1mJ75FbEtGnT0LhxY62ZlCIPta7Dt3v3bvzzzz8wNTXF2bNnJSqwSZMmqfPyhJBSdK07V9TEiROxcuVKXLp0CZcuXUJwcLDY8xMmTMDAgQPLPL9t27Ziq+inpqaiffv2CAoKwubNm8u9fmBgILKzs5Geni73MBZHR0eJlrrXr1/DwMAAtra2MtPIuoaxsXGFl75SJuB7/Pgx+Hy+XK0o2dnZePLkCQDNtPCVFzTL8urVKyxZsgQAsHTpUpiamip0vpWVFQ4dOoSWLVvi1KlTmDt3rlxdwuqkqkWXhbSpS1f4RaRx48ZSv9gpw9jYGBs3buSGO5Sexa+N1NrCN3v2bCxYsABZWVlITk7G06dPuYfwg04IqTxVef/c8ohutyZcE02UnZ0dPDw8ynwId4wAgJSUFLRr1w7NmjVDVFSUXK0C8fHxMDExgY2NjdxlDgoKwsmTJ8WOnThxAv7+/lx5ykpTOqBVpZKSEm65lHbt2pWb3tXVFaampuDz+VzXWXnu3LkDAHBxceGCW3Vr2rQpDA0N8fr1azx79kzpfGbPno3c3FwEBgbK/BIhyyeffIItW7YA+Ljcx19//aV0eVRBVTN0hbQp4BMuyaLqmeDt2rWDmZkZAAr4UFRUhAEDBqisCVURycnJcq2lJa1rR9fW0iIEAIqLi7lFdHWxhQ8Q325N2SUTSkpK0K5dO9SuXRsRERHIyMhAWlqaRCtbdHQ0EhIS8PjxY2zduhWzZs3C6NGjxVrW7t69yy04n5WVxS1ALzRmzBg8e/YMYWFhuHfvHrZv345t27aJbd80efJknDhxAsuWLUNSUhKWLVuGU6dOYcqUKUq9PnkI60lvb2+5Wiv19PQUHsdX2d25AGBiYsJdT9lu3Rs3biAqKgoAylyGRV6DBw/GhAkTAABDhgzRaEOIqrt0tSngE74nPTw8VJ63cPcRYRe2NlNrJDZs2DDs27dPnZcoU1JSEq2lRYiImzdvIi8vDzVq1ICXl5emi6MWXl5e6Nq1Kxhj3HpZiiooKMCjR4/w77//wtXVFU5OTtxD1NatWxEUFARfX1/8/PPPWLBggUTLYpcuXdC0aVMcOXIEZ8+eRdOmTdG0aVPueTc3Nxw9ehRnz56Fn58fFi5ciF9++QV9+vTh0gQHB2Pv3r2IioqCr68voqOjsW/fPm48mjoIdxFQZPsoRcfxaSLgAyo2cYMxhrCwMDDGMGjQIAQGBla4PCtXrkRQUBAyMzPRp08fjc36VFeXrjZM2lBXCx+g/M4dmqDWMXwlJSVYvnw5/vnnH/j6+op1mQAoc4FEVQgJCUFISAj3c/369XH//n1s2LABERERYmltbGzg6OgoNR9zc3Ns2LABwMdV5zMzMyXSbNy4EXXq1MHq1asBAJ6enoiLi0NERARXca9evRodO3bEjBkzAHwcVH3u3DmsXr0ae/bsqejLJaRcwvF7rVq10kire2WZOnUq/v77b0RFRWH+/PkK/wEzNzfH+/fvy0134cKFcvcWTU5OLjeftm3b4saNGzLT9O3bF3379i03L1XR5YAvICAA69evV+rL9h9//IFz587BxMREZfvBGxkZYf/+/WjWrBlu3ryJ8ePHY9u2bSqZKasIXZ20wRhTawtfVaLWWv/OnTto2rQp9PT0kJCQgPj4eO4h2q1RWaraWlqAatbTIgTQnf1zy9O2bVv4+/ujoKBAZdutVTd8Ph96enpo27at3Oco0qVbUlLCjeHTVAvfjRs3uPpZHoWFhdyuLuHh4Sqd5e7q6oq9e/dCT08PUVFR2Lp1q8rylpeuTtpIS0tDdnY29PT00KBBA42WRdPU2sJ35swZdWavEOFaWqW7XBYuXIgOHTrA1NQUp0+fRnh4ON68ecOtsSOP8tbScnJyUmotLeDjelrz58+XuyyESMMY0+kJG6J4PB6mTp2KgQMHYu3atZg2bRo3sJrIr1mzZgpNQFGkhe/x48fIy8uDqakpGjZsqGwRldKoUSNYW1sjKysLCQkJYl3ssqxduxaPHz+Go6MjfvjhB5WX67PPPsNPP/2EGTNmYMKECWjatCn8/f1Vfp2y6OoYPuH70c3NrcIz16s6tbTwzZw5Uy0bVAPlr6XF4/G41eGFZK2lNXv2bK1dSwtQzXpahDx48AAZGRkwNjZG8+bNNV0ctevTpw/q1auHN2/e4Ndff9V0caokRbpzgf8FfOnp6eUuRivszvX29q70MVB6enpo0aIFAPnH8WVkZGDhwoUAPs6oVdcA/e+//x49evRAUVER+vbti7dv36rlOqUxxnR2lq46x+9VNWoJ+F69eoVu3brByckJo0ePxt9//82NCamoCRMm4N69ezIf3t7eXPqKrKUlL3WtpQV8XOvHyspK7EGIooStewEBAdXiW67odmuRkZFasbBtVSD8ogooHvBZWVlxY6EfPHggM62mxu8JKboA87x585CVlQU/Pz+xSX2qxuPxEB0dDXd3dzx79gxff/11pSzsm5OTg4KCAgC6N2mDxu/9j1oCvqioKKSnp2P//v2wsbFBeHg47Ozs0Lt3b0RHR3NbBimjvLW0PDw8YGJiAoDW0iJESJcXXC7LiBEjUKNGDTx8+BCHDx/WdHGqBNHAWJn3irzdupoO+BSZqXv37l1s2rQJwMdlWNTdImljY4NDhw7B1NQUx48f51oW1UnYnWtmZgZzc3OV5Kktkzaohe9/1DZpg8fjoU2bNli+fDmSkpJw7do1BAYGYsuWLXBxccGnn36KiIgIla16XVpqamq5a2kdOXIEW7Zs0dm1tAgRqi7j90SJbrdWemY+kU7YE2NkZKTUH/6qEvAJW/ju3r1b7kS48PBwlJSUoGfPnnItQq0Kvr6+3Fqu8+fPx/Hjx9V6PVVP2AC0p0uXWvhEMA1IT09nW7duZV9++SVbsWKFWq4RFRXFAEh9CB07doz5+fkxCwsLZmZmxry9vdnq1atZcXGxWF5169aVmQ9jjJ09e5Y1bdqUGRkZsXr16rENGzZIlOnAgQOscePGzNDQkHl4eLCDBw8q/LqysrIYAJaVlSUznYuLCwPAXFxcFL4G0S2pqakMAOPxeCwzM1PTxalUqampzMjIiAFgFy9elJlW3s+MvJ9BbSJvmU1NTRkAZmlpWW6e0u5XREQEA8D69etXZrq3b99ydagm34/Cev306dNl/u6PHTvGADBDQ0P28OFDufNWVf07ZswYBoDVrFmTOTg4qLROFy3j4cOHGQDWokULleTNGGPnz59nAFjDhg1VUkZl0ubn5zMej8cAsLS0NIXyVHU6xjRfd6h1lm5Z7O3tMXLkSIwcOVJt1wgNDUVoaKjMNKXX6itLVV1LixDgf617vr6+sLa21nBpKpeTkxOGDBmCbdu2ISIiAocOHdJ0kbSasLtS2XGe8rTwCbdsq1evnkbfjy1btsSzZ8/K7Nbl8/nczi0TJ07UyJIeq1evxvXr1xEbGyuxjq0qqXrCBqAdLXwPHz4EYwzW1tYqfW1VlVoCvt69e5d/YQMDODo6omPHjujevbs6ikEIQfXszhUVHh6Obdu24Y8//sCDBw+49eKIJGtra+Tk5MDIyEip84UB38OHDyEQCKSOm9Z0d65QQEAADhw4UObEjc2bN+Pu3buwtbXFjz/+WMml+8jY2Bi///47mjVrptYZu+rs0tXkpA3R7tzKXshaG6llDJ+1tXW5D1NTUzx8+BADBgzAnDlz1FEMQgiq54QNUZ6enujWrVuFtlurbpT94+jm5gZDQ0Pk5+fj5cuXUtNoS8Ana+JGZmYm93dp/vz5Ck3iU7U6depg9+7d3M+l94NXBVWvwQf8b9JGTk5Opcw0loYmbIhTSwufcGNpefz9998YO3YsFixYoI6iEFKtZWdnc39gq2vAB3zcbu2vv/5CdHQ0FixYoNKWDPI/BgYGcHd3R1JSEu7fvy91NwptCfiaNWsGfX19pKamSmytuWjRIrx9+xaenp749ttvNVTC/+nUqRNMTU2Rn5+vlt2W1NnCBwC5ubliP1cWmrAhTq1bq+3cubPM54Rb1LRq1apSVxOvLvLy8jRdBKIFLl++DIFAADc3N7i4uGi6OBrz6aefokWLFigoKMC6des0XRydJmscH5/PR2JiIgDNB3zm5ubcmq2irWaPHj3CL7/8AgBYuXIlDAw0MtRdgnAN1sLCQoklvipKHS18pqamXJe+psbxUQufOLUGfBMmTMBff/0lcfy7777jgkHhmkNEdX777Tdu83dacLZ6q+7j94SE260BwLp16+gLkRrJCvju37+PwsJCWFhYwM3NrbKLJkG4PItowDd9+nQUFxejc+fO+OKLLzRVNAmigef333+v0m5SdUza4PF4Gp24wRijFr5S1Brw7d27F19//TXOnz/PHZs4cSL279+vVfvs6pouXbpws+3evn2L3NxcDZeIaEp1H78nqnfv3tx2azt27NB0cXSWcFKMtIBP2J3r6+sr10L46iYcxycM+AoLCxETEwN9fX2Jfde1BY/HQ3x8PPbs2aOyPIUtfKoe6qDJiRuvXr3Chw8foKenB3d390q/vjZS6ycuJCQEGzduRM+ePREXF4dx48bh0KFDOHPmDEXcamRraws7OzsAQHFxMQYNGkQtfdVQUVERNwORAr6PLSRhYWEAaLs1dZLVwqct4/eEhC18xcXFAMDtATx69Gh88sknGiuXLMIgatasWSrZspSpYR9dIU3utiF8/9WvX79abCcpD7V/xRo4cCB++ukntG7dGkeOHMG5c+doWYRKINr8f+TIEe4PHak+bty4gYKCAtja2tIXrP83fPhw1KhRA48ePcKff/6p6eLoJGHA9/z5c4muc20L+Dw9PWFhYcHtIVxcXAxra2vMnz9fwyUrm7m5OZydnfHs2TOVjEdljHEBr7pa+DQZ8NH4vf9R+WjUsgILe3t7NG3aFOvXr+eORUZGqvrypJSaNWvi3bt3+OWXX1C/fn1MnjxZ00VSWGRkJLKzs2FlZUWBqwJEu3NpDaqPLCwsMG7cOPz000+IiIiQa81Qohg7OzvUqFED79+/x6NHj8Se07aAT19fH/7+/jh79ix3bPbs2Vo9i1tPTw/z58/HqFGj8NNPP2HEiBEVWjZGOBbQ0tKS24deVTQZ8AknbNCX3f9ReQtffHy81Ie7uzuys7O5n0X3oiXqY2pqiqVLlwL4OFmmKrZqREZGYv78+fQFQUE0YUO6CRMmwMjICJcvX8alS5c0XRydw+PxpHbrlpSUIC0tDTweDz4+PpoqngRhty7wMQCcOHGiBksjn2HDhsHLywvv3r3j6ndlCYc2qCPIpRY+7aLyFj6ajKF9pk+fjidPnmDz5s0YPHgwzp07R0vh6DiBQMAFfDR+T5yjoyOGDh2KrVu3YsWKFYiJidF0kXRO48aNceXKFbGAT9ht2KBBA5ibm2uqaBKEEzeAj5sGVIXxXgYGBli6dCm+/PJL/Pzzzxg/fjxq166tVF7CFj51bD2myUkbtCSLJM1PkyJqx+PxsG7dOnTu3Bl5eXno1q0bnj17puliETVKSkrCu3fvYGpqiqZNm2q6OFpHODTgzz//xIMHDzRcGt0jbaauMODTlu5coQ4dOnBjnlXdpalO3bp1w6effoqCggLMnTtX6XzUGfBpatJGfn4+9zeOunT/hwK+asLAwAD79++Hj48P0tPT0aVLF2RmZmq6WERNhK17gYGBSu+LqstEt1ujoQKqJ61LV1sDPmtrazg4OABQfks5TeDxeFi+fDkAIDo6Gnfu3FEqH2HAp0tdug8fPgRjDDY2Nlo9HrOyUcBXjVhZWeHvv/+Gs7Mz7t69i759+6plX0aiebT+XvmEu/3s2LGDW5aCqIZowCc6AxbQvoCvKgsICEDfvn3BGMMPP/ygVB7CMXzq7NKt7IBPdMHlqhTEqxsFfNVM7dq18ddff8Hc3BynT5/GmDFjuAqZ6A6asFG+Nm3a0HZratKgQQPweDxkZ2dzLUh8Ph8ABXyqtnjxYhgYGODo0aNis43lpYstfDR+TzoK+Kqhpk2bYv/+/dDT00NUVBR++uknTReJqNDLly+RnJwMPT09BAYGaro4WovH43GtfOvWrVPpVlXVnYmJCerVqwfgf4Ee8HErTWUnFxDpGjZsiNGjRwP42Gqt6Pu4MiZtaLKFj/yP2neFPn36NE6fPo3Xr19LvBG3b9+u7suTMnTp0gVr1qzB+PHj8eOPP8LNzQ1fffWVpotFVEDYute0aVOuwiXS9erVC25ubnj69Cmsra01XRyd0rhxYzx9+lQs4GvSpAl1sanBnDlz8OuvvyIuLg4HDhzAgAED5D5XnV26wkkblT1Ll1r4pFNrC9/8+fPRqVMnnD59Gm/evMH79+/FHkSzxo0bh/DwcADAiBEjxPY8JlUXjd+Tn+h2a5pYOkKXCf/Ylg74iOo5ODhwrdUzZ85UaGy2rnXpMsaoha8Mag34Nm7ciOjoaFy9ehV//PEHYmJixB5E85YvX47evXujqKgIPXv2lLr/JalaaP09xQi3W6O9dVVLuDQLBXyVIywsDA4ODnjy5Ak2bdok93m61qUrEAiQk5MDfX19uLu7V9p1qwK1BnxFRUUIDg5W5yVIBenp6eG3335DQEAA3r9/jy5duiAjI0PTxSJKyszM5JZnoIBPPubm5hg3bhz3M01ikk9YWBjmzp1b5naHwhY+4excgAI+dbKwsMC8efMAAAsWLEB2drZC59vZ2am8TJoI+IRfMOrXr09LUpWi1oBv1KhR2L17tzovQVTAzMwMhw8fhpubG548eYIvv/wS+fn5mi4WUcKlS5fAGEODBg3g6Oio6eJUGRMnTqSxZQoKCwvDvHnzyg34RFtOP/nkk0opW3U1cuRING7cGG/evOHW6JOHjY2NWoIjTQR8wi8YNH5PklonbRQUFGDz5s04deoUfH19YWhoKPY8LXiqPezt7XH06FEEBQXhypUrGDp0KPbt2wc9PZrIXZXQcizKcXBwgKOjI169ekWBn4q4uLjA3Nwcubm5AD6Ol6xKO1lURYaGhliyZAl69+6NyMhIjBs3Ds7OzuWep47uXOB/kzZyc3MhEAgq5e+JsIWPAj5Jar37t2/fhp+fH/T09JCQkID4+HjucfPmTXVemijBw8MDf/zxBwwNDfH7779jxowZmi4SURBN2FAefblRLR6Px43jAyDxhZ+oR8+ePREcHIz8/Hyui7c86tqNQnSVAGHgr27CgI8mbEhSawvfmTNn1Jk9UYO2bdti+/btGDJkCJYvX4769evj22+/1XSxiBwKCgpw7do1ANTCR7RD48aNER8fD4ACvsoi3HKtdevW2LZtG7777jt4enrKPEddLXympqbQ09ODQCDAhw8fKmWZKGrhKxt9pSUSvv76a8yfPx8AMH78eBw/flzDJSLyiIuLQ1FREezt7dGgQQNNF4cQauHTkFatWqFHjx4QCARy9dSoq4WPx+NV+jg+4ZhRauGTpPIWvrCwMCxcuBDm5uZlDuYVojF82uvHH3/EkydPsGPHDvTr1w8XLlygGXZaTnQ5FhqHRrSBaCsLBXyVa+nSpfjrr7/w559/4sKFCzKHeairhQ/42K2blZVVqRM3atSooZZZx1WdygO++Ph4bpaMsClfGvqDpN14PB42b96M58+f48yZM+jatSuuXLkCV1dXTReNlIEmbBBt4+vry/2fxkhWLg8PD4wcORKbN2/GtGnTcOnSpTL/7qoz4NPEbhseHh4UY0ih8oBPdNwejeGr2oyMjHDw4EG0atUK9+7dQ7du3fDff//Rdl1aSCAQ4OLFiwBowgbRHt7e3rCxsUFmZib9AdaAefPmYefOnbhy5QpiYmLQu3dvqenU1aULaGZpFhq/Jx195SIy1ahRA0ePHoW9vT1u3bqF/v37i62cT7RDYmIiMjMzYW5uDj8/P00XhxCOubm5potQbTk5OXFDq2bMmCG2CLYodXfpAsoFfMKZvYWFhQqdR+P3pKOAj5SrXr16OHLkCExNTXH8+HFMnDiRdiPQMsLlWIKCgmBgoNbJ94SQKmTatGmoVasWHjx4gK1bt0pNo60tfHl5eQCAt2/fcjsIyYNa+KSjgI/IpWXLlti1axd4PB42btyIlStXarpIRASN3yOESGNlZYU5c+YAAObPn8+NpRP90q6tLXzCGbeMMXTu3BnJycllphV9PdTCJx0FfERuvXr14gK9adOm4ffff9dwiYiQ6AxdQggRNXr0aLi7uyM9PZ2rwwUCAfe8ra2t2q6t7KQNgUDABXz6+vp49eoVOnfujDdv3pSZXqh+/fpKlla3UcBHFDJlyhSMHz8eADBkyBBcuXJFwyUiz549w4sXL2BgYICAgABNF4cQomWMjIywePFiAMCKFSuQnp7OBUh6enpqHQaibAtfRkYG9387OzvUqVMHDx48QNeuXaUGj8Lxifr6+mrZF1gXUMBHFMLj8bB69Wp069YNBQUF+PLLL/H48WNNF6taE7buNWvWjAbIqwCfz8fIkSPh5uYGU1NTuLu7Y+7cuSgqKhJLZ21tDR6PJ/bYuHEj93xBQQFCQ0Ph4+MDAwMD9OzZU+Jahw4dQseOHVGrVi1YWVkhKCgI//zzj0S6gwcPwsvLC8bGxvDy8kJMTIzKXzfRbf369UOLFi2Qm5uL+fPniwV86qRswPfy5Uvu/wYGBvjnn39Qs2ZNXLt2DX379pWYgCKcTKiq9R7DwsIwd+7cctcTrkoqLeDj8/lITEzEvn378OOPP6JXr15qvV5ycrJclXbpCpsq7fIZGBhgz549aNq0KTIyMtC1a1e8e/dO08Wqtmj/XNXi8/kQCATYtGkTEhMTsWrVKmzcuBEzZ86USBsVFYVXr15xj2HDhnHPlZSUwNTUFJMmTcLnn38u9Vrnz59Hx44dcfToUVy/fh3t27dH9+7dxdYwvXz5MgYMGIAhQ4bg1q1bGDJkCPr374+rV6+q/sUTnSXccg0ANm/ezM181daALyUlRexnDw8PHD16FGZmZvjnn38wYsQIsW5cYcCnqtbKsLAwzJs3T6cCPrW04z558gR37txBQkIC93jw4AH4fD6MjIzg6ekJHx8fdVyak5SUxFXaDRo0QEJCAr755hvk5uYiIiJCLG1UVBRCQkK4n62trbn/i1baBw8elHotYaW9ePFi2NjYICoqCt27d8fVq1fRtGlTAP+rtBcuXIhevXohJiYG/fv3x4ULF6pkN5yFhQX++usvBAYG4v79++jVqxdOnDgBY2NjTRet2qEJG6plYmKCqKgo7uf69evj/v372LBhg0TdYWNjA0dHR6n5mJubY8OGDQCAixcvIjMzUyLN6tWrxX5evHgx/vzzTxw5coSrO1avXo2OHTtyW2TNmDED586dw+rVq7Fnzx6p1y4sLBRbyiI7O1v2iybVQrt27dC1a1f8/fffXLeotgZ8oi18QgEBAfj999/RvXt37Ny5Ew4ODtxnUtUBn05iKvbVV18xPT09pq+vzywtLZmenh7r3r07279/P7t37x7j8/mqvqTcli9fztzc3MSOAWAxMTFynT9s2DDWo0cPudJ6eXmx+fPncz/379+fhYSEiKXp3LkzGzhwoFz5CWVlZTEALCsrS2Y6FxcXBoC5uLgolL+ibt++zSwtLRkA9tVXXzGBQKDya1TWa6mK3rx5wwAwAOz169eaLk6VJut9NmvWLNa8eXPG2P8+g8K0tra2zN/fn23YsIGVlJRIzVveuqOkpITVrl2brVmzhjtWu3ZtFhkZKZYuMjKS1alTp8x85s6dy5VR9KGJeqMqfH5VXUZtvo937txhenp63HvC3NxcRSWUbu/evQwAa9u2rULnzZgxQ+xzJmrHjh3ccytWrGCMMaavr88AMDs7O5n5avJ3Le/fb3VReWj/+++/Y82aNcjJyUFqaiomTJiAEydOIDY2FnXr1oW+vr6qLym3rKws1KxZU+L4hAkTYGdnhxYtWmDjxo1izcTKEAgE+PDhg9i1Ll++jE6dOoml69y5My5duiQzr8LCQmRnZ4s9tImPjw9+//136OvrY9euXZg7d66mi1StCN8/jRs3VutaWtXZ48ePsWbNGowZM0bs+OzZs3HgwAGcOnUKAwcORHh4ODcwXlkrV65Ebm4u+vfvzx1LS0uDg4ODWDoHBwekpaWVmc+MGTOQlZXFPV68eFGhchHd4e3tLTb0QFtb+Ep36YoaOnQoVqxYAeDjihEbN27kZvSW18Kni2Pz5KbqCHL27Nnsw4cPYsfi4uKYv78/q1evHjt27JiqLymXR48eMSsrK7Zlyxax4wsXLmSXLl1i8fHxLCIigpmZmbGFCxdKzUPeb+nLly9nNWvWZOnp6dwxQ0NDtmvXLrF0u3btYkZGRjLz0qZv6rJs2bKFK1tUVJRK864KLQSaMn36dAaAjRo1StNF0XplfZZKP0TfZykpKaxBgwZs5MiR3LGyvqVHREQwKysrqdeWp+7YvXs3MzMzYydPnhQ7bmhoyHbv3i12bOfOnczY2Fiely2zzKVpc8uUOlWnFj7GGHvx4gX3fre2tq544WQ4f/48A8AaNmyo0HmfffZZmS18QuHh4TI/v5WhWrfwLVy4kFt3R6h58+a4du0apkyZggEDBmDw4MFiU64VMW/ePKkTLUQfcXFxYuekpqYiJCQE/fr1w6hRo8Semz17NoKCguDn54fw8HAsWLCA++agjD179mDevHnYt2+fxGKWpfeSZIyVu79kVfmmPmrUKG6M0TfffIPTp09ruETVA03YkN+ECRNw7969Mh+lP6+pqalo3749goKCsHnz5nLzDwwMRHZ2NtLT0xUu2759+zBy5Ejs379fYoKHo6OjRGve69evJVr9CJGXq6srbGxsAHwcs6pOqhzDV9ry5cvx9ddfK1Wu6qjSRjfyeDxMnjwZffv2xaRJk+Dh4YG3b98qnM+ECRMwcOBAmWnq1avH/b8ilbaiFaqw0j5w4IDKKm1jY+MqMxFi0aJFePLkCfbt24c+ffrg0qVL8PLy0nSxdFZ+fj735YYmbJTPzs4OdnZ2ZT4vupxDSkoK2rdvj+bNmyMqKkqubq/4+HiYmJhwf0jltWfPHowYMQJ79uxB165dJZ4PCgrCyZMn8d1333HHTpw4geDgYIWuQ4goc3NzZGZmqn2SgzIBH2NMZpeukJ6eHrZv3443b97g+PHjSpexulD5bzo4OBh+fn7w8/NDkyZN4OvrC1NTU+55FxcXHDx4EH///bdS+ZdXaYuiSrty6enpITo6Gi9fvsTFixfRpUsXXLlypcxZjKRirl27huLiYjg5OcHNzU3TxdEZJSUlaNeuHerUqYOIiAix3gjR93J0dDQ+++wzmJqa4syZM5g1axZGjx4t9gXt7t27KCoqwrt37/DhwwfcvHkTAODn5wfgY70xdOhQ/PzzzwgMDOS+FJqamnKrBUyePBmffvopli1bhh49euDPP//EqVOnuNnZhGgzYY9fbm4uBAKBXH+Hs7KykJubK1f+hoaGOHToEFxcXPD+/fsKlVXnqbqPeOnSpWzQoEHMy8uLGRgYMAMDA+bh4cEGDBjAlixZwo4dO8ZSU1NVfVkJwrE3n332GXv58iV79eoV9xA6fPgw27x5M7tz5w579OgR27JlC7OysmKTJk0SyysxMZHFx8ez7t27s3bt2rH4+HgWHx/PPb97925mYGDA1q1bJ3adzMxMLs3FixeZvr4+W7p0Kbt37x5bunQpMzAwYFeuXFHodWnbLF1pMjIyWIMGDRgA5u/vz3JyciqUX1UYA6QJixYtYgBY//79NV0UnSB8n9nY2JQ5vo+x/30GfXx8mIWFBTMzM2Pe3t5s9erVrLi4WCzPunXrlpkPY4y1bdtW6vPDhg0Ty+fAgQOscePGzNDQkHl4eLCDBw8q9NpoDJ9s1W0MnzryK0tubi73vs7OzpbrnISEBAaA8Xg8ucuoqfdZVRrDp/KAT1RcXBxzcXFhgwYNYkOHDmXe3t6Mx+MxPT09Zm9vr85Ls6ioKJmVNmOMHTt2jPn5+VWZSpuxqhHwMcbYgwcPmK2tLQPAevToUaHleDT9WrRV586dGQD2yy+/aLooOkHe95mmK21lUMAnW1UIpqpCGaURCATcMjApKSlynXP8+HEGgBkYGFDAp0Jq7bwfPXo01q1bhx49enDHjh49itGjRyM0NFSdl0ZoaGi51wgJCRFbcLksycnJMp8/e/asXGXq27cv+vbtK1faqq5hw4b4888/0aFDB/z555+YOnUqVq1apeli6YySkhJuSRaasEEI0VY8Hg+WlpbIysqSexyfcMKGvr4+t6AyqTi1LsBz7949+Pr6ih3r0qUL1q9fT9sCVQOtWrXCjh07AHzcLWDNmjUaLpHuuHPnDj58+ABLS0uJzxghhGgTRSduCCdsaHLdXl2k1oAvICBAbF9aIR8fH7G9IonuGjBgALcY7ZQpU3DkyBENl0g3CJdjCQ4OpkqREKLVhBM3hNu5lUe0hY+ojloDvvXr12Pjxo0IDQ3F7du3IRAIUFBQgIiICJibm6vz0kSL/PDDDxg1ahQEAgEGDhyI69eva7pIVR7tn0sIqSoUbeGjgE891DqGz9PTE1evXsX48ePh5+cHQ0NDCAQCGBgYYNu2beq8NNEiPB4P69evx/Pnz3HixAl069YNV65cQd26dTVdtCqJMUYLLhOixcLCwpCdnQ0rKytNF0UrUJeudlBLwDdz5kz07NkTLVu2hIeHB06fPo1nz57h1q1b0NPTQ/PmzeHk5KSOSxMtZWhoiP3796NNmza4c+cOunbtiosXL3JrjRH5PX36FK9evYKhoSFatmyp6eIQQkqplvu0ykAtfNpBLQHfq1ev0K1bN+jr66N79+7o2bMnOnToQC061Zy1tTX+/vtvBAQEIDExEX379sXRo0fFdjgg5RO27vn7+4stak4IIdpIkYAvPz8f7969A0ABn6qpZQxfVFQU0tPTsX//ftjY2CAsLAx2dnbo3bs3oqOj8ebNG3VcllQBtWvXxl9//QVzc3OcOnUKY8aMAWNM08WqUoTj96g7lxBSFSgyaUPYnWtmZlbuXvNEMWqbtMHj8dCmTRssX74cSUlJuHbtGgIDA7Flyxa4uLjg008/RUREhFz75RHd0qxZM+zdu5fbB3HJkiWaLlKVQhM2CCFViSItfMLuXFdXVwr4VEwtAd/bt28ljnl6emL69Om4ePEiXr58iWHDhuG///7Dnj171FEEouW6deuGX375BQAwa9Yseh/IKSMjA0lJSQCgU/swE0J0lyIBn7ARyMXFRa1lqo7UEvA1bNgQ69atg0AgkPp8rVq1MHLkSG4HBlI9jR8/Ht999x2AjzujCMemkbJdvHgRAPDJJ5/A1tZWw6UhhJDyKdvCR1RLLQHf1KlTMWPGDPj5+eHcuXPquATREStWrECvXr1QVFSEnj174sGDB5ouklaj5VgIIVUNBXzaQS0B38yZM/Hw4UP4+/ujQ4cOGDBgAPdLJESUvr4+du7ciZYtW+Ldu3fo0qULMjIyNF0srUUTNgghVY0ykzaoS1f11DZpw8HBAdu3b0dsbCzS0tLg4eGBhQsXorCwUF2XJFWUmZkZDh8+jHr16uHx48fo2bMnCgoKNF0srZObm4sbN24AoAkbhJCqQ5db+MLCwjB37twqsfaiWrdWA4CmTZvi3LlziI6ORnR0NDw8PBATE6Puy5IqxsHBAUePHoWNjQ0uXbqEYcOGlTkGtLq6evUq+Hw+XF1dUadOHU0XhxBC5KLrAd+8efMo4BPVt29f3Lt3D99++y2GDx+Ojh07VtalSRXh6emJQ4cOcbtyzJw5U9NF0iqiy7HQcgWEkKpC3oCvuLgYaWlpAKhLVx3UupcuABQWFuLevXu4c+cOEhISkJCQACMjI/z777/qvjSpgtq3b4+tW7di2LBhWLZsGdzd3TVdJK1BEzYIIVWRvAFfWloaGGMwMDCAvb19ZRStWlFLwDd//nwuwHv8+DFKSkpgY2MDHx8f+Pj44Msvv4SPj486Lk10wNChQ/HkyRPMnz8fY8eOhY2NjaaLpHF8Ph+XL18GQOP3CCFVi3DSRm5uLgQCAVavXo3s7GxYWVmJdYWKTtjQ06u0DshqQy0B36FDh+Dr64sRI0ZwQV5V6Y8n2mHu3Ll48uQJfvvtN25fRV0QGRkptaIrz82bN5Gbmwtra2t88sknaiwhIUQbhYWFcXVHVSNs4QM+Bn2RkZFISUmBi4uLWD0oHL9H3bnqofKALzg4GK1atYKfnx+aNGkCX19f2uCdKIzH42Hr1q148eIFzp49CwAoKSnRbKFUoKyKrjzC8XutWrWib76EVENVYVJAWUxNTaGnpweBQCCzW7eqTdioalQe8PXo0QO3bt3Czz//zC2i26BBAzRp0gR+fn5cIOjk5KTqSxMdY2RkhEOHDsHe3h58Ph9v375Fbm4uzM3NNV20Skf75xJCqioejwdLS0tkZWXJDPiEXboU8KmHypsKvv/+e+zevRuJiYm4cuUKHBwc0LRpUxgbG2PXrl3o0qULXF1d4eDgoOpLEx1Uo0YNbgux4uJifP3119VuuRbGGE3YIIRUafJM3KAuXfVS6yzd0aNHY926dejRowd37OjRoxg9ejRCQ0PVeelqryqP9yjNwOB/b9M//vgDP/zwA5YvX67BElWuR48e4fXr1zA2NkaLFi00XRxCCFGYPLttUJeueqk14Lt37x58fX3FjnXp0gXr16/HmjVr1Hnpaq8qj/coS40aNfD+/XusWLECjRo1wqhRozRdpEohbN1r0aIFjI2NNVwaQghRnDwtfLStmnqpdfR3QEAANm7cKHHcx8cH8fHx6rw00UFmZmaYO3cuAGDs2LE4ffq0hktUOWj8HiGkqisv4BMIBDSGT83UGvCtX78eGzduRGhoKG7fvg2BQICCggJERERUy4H3pOLmzp2LQYMGgc/no0+fPrh3756mi6R2NH6PEFLVlRfwvXnzBkVFReDxeDSpU03UGvB5enri6tWrePnyJfz8/GBqagpLS0ts374dS5YsUeeliY7i8XjYvn07goODkZWVhW7duiEjI0PTxVKbtLQ0PHr0CDweD8HBwZouDiGEKKW8gE/Yumdvbw8jI6NKK1d1ovat1Tw8PHDq1Ck8f/4cN2/ehJ6eHpo3b04RPFGaiYkJ/vjjDwQEBODJkyfo1asXTp06BRMTE00XTeUuXrwI4OMwCNpxhBD10KVJbtqqvEkbNGFD/dQe8AnVqVMHderUqazLER1Xq1Yt/P333wgKCsLFixcxcuRI7Ny5EzweT9NFUynqziWVqboGPro4yU3byNvCRwGf+lRawEeIqnl6euL3339HSEgIdu/ejcaNG2POnDmaLpZK0YQNUpko8CHqUl7AR2vwqR/t0USqtM8//xwbNmwA8HFCx+7duzVcItX58OEDN5udWvgIIVWZvAEftfCpDwV8pMr75ptvMHXqVADA8OHDuXFvVd2VK1cgEAhQr149qgQJIVUadelqHgV8RCcsXboUPXv2RFFREXr27IknT55oukgVJuzOpdY9QkhVJ++kDerSVR8aw0d0gr6+Pnbu3IlPP/0UN27cQNeuXXH58uUqPbOVJmxUruo6YYGQykBduppHAR/RGebm5jh8+DACAgKQlJSEfv364ejRozA0NNR00RRWXFyMK1euAKAJG5WFJiwQoj6yAr7s7Gyu5Y9a+NRHZ7t0k5OTMXLkSLi5ucHU1BTu7u6YO3cuioqKxNLxeDyJh+h2cAUFBQgNDYWPjw8MDAzQs2dPmde9ePEiDAwM4OfnJ/HcwYMH4eXlBWNjY3h5eSEmJkYVL5WIcHFxwZEjR2Bubo5Tp05h/PjxYIxpulgKu3HjBvLz81GzZk14eHhoujiEEFIhsgI+YeuejY0N7cKlRjob8CUlJUHwf+3de1hU1foH8O/AwDDqASIU8IpganQ0iFAGf5l4QdJMLQUeOyjmJUsClTxJ4BGxJJPUogRNg1OPtxTRNPOgR7NQ8qihR8VL4CUFwTuDeoRk9u8Pz+zDcL/OZc/38zz7eZg9a9Zei3EvX9be714aDVatWoXTp09j+fLlSElJwfvvv1+tbGpqKq5duyZukyZNEt+rqKiAUqlEREQEhg4dWucxS0pKMHHiRAwZMqTae9nZ2QgODkZoaChOnDiB0NBQBAUF4fDhw83vLOnw8vLChg0bIJPJ8OWXX2LZsmWGblKjVb5/z8JCsqcpEZmJugI+Jmzoh2T/JwkMDERqaioCAgLg5uaGV155Be+++y62bt1aray9vT2cnZ3FTalUiu+1bdsWycnJmDZtGpydnes85ptvvokJEyZApVJVe2/FihUYNmwYoqOj0bt3b0RHR2PIkCFYsWJFs/tK1Y0aNUoM9ObOnYtt27YZtkGNxPv3iEhKtEkb9+/fr3bVhQkb+iHZgK8mJSUlcHBwqLY/PDwcjo6O8PHxQUpKCjQaTaPrTk1NRX5+PhYsWFDj+9nZ2QgICNDZN3z4cBw6dKjOesvKyqBWq3U2apjIyEjMmDEDgiDg9ddfx6+//mroJjWIIAjM0CUiSdHO8AGoNeDjDF/rMpuALz8/H0lJSZgxY4bO/kWLFmHz5s3Yu3cvQkJCEBUVhcWLFzeq7t9++w3z5s3DunXrIJfXnAdTVFQEJycnnX1OTk4oKiqqs+6EhATY2dmJW5cuXRrVNnMmk8nw2WefISAgAA8ePMCoUaPEgcWYnTt3Drdu3YKNjQ28vb0N3RwiomZTKpXi7SlVAz5e0tUPkwv44uLiaky0qLwdPXpU5zOFhYUIDAzE+PHjMXXqVJ33YmNjoVKp4OnpiaioKMTHx2Pp0qUNbk9FRQUmTJiAhQsXomfPnnWWrbrOqyAI9a79Gh0djZKSEnG7cuVKg9tGgJWVFb799lt4eHigsLAQo0aNqvU5UMZCezm3f//+sLa2NnBriIiaTyaTibN8Va+i8ZKufphcwBceHo4zZ87Uuf35z38WyxcWFsLf3x8qlQqrV6+ut35fX1+o1WoUFxc3qD2lpaU4evQowsPDIZfLIZfLER8fjxMnTkAul2Pfvn0AAGdn52qzedevX68261eVQqGAra2tzkaNY2dnh++//x4dOnTA8ePHMWHCBFRUVBi6WbXi+rmG1dAMfzs7O2b4EzWCNuDjJV3DMLnn8Dk6OsLR0bFBZQsKCuDv7w9vb2+kpqY2KNsxJycHNjY2DX5gr62tLU6ePKmzb+XKldi3bx+2bNmC7t27AwBUKhX27NmD2bNni+UyMzPh5+fXoONQ87i6umL79u0YNGgQduzYgblz5xpt9i4TNgyrcoZ/jx49cOrUKUybNg33799HYmKiTtnU1FQEBgaKr+3s7MSfK2f4p6en13nMyhn+Vf/Y1Gb4L1q0CGPHjkVGRgaCgoKQlZWF/v37t0CPifRDm7jBS7qGYXIBX0MVFhZi0KBB6Nq1KxITE3Hjxg3xPW227Y4dO1BUVASVSgWlUon9+/cjJiYG06dPh0KhEMvn5uaivLwct2/fRmlpKY4fPw4A8PT0hIWFhc6MIgB06NABNjY2OvsjIyMxcOBALFmyBKNHj8b27duxd+9ecTaHWp+vry/+/ve/IyQkBMuXL0fPnj2r3dNpaAUFBbh48SIsLCxqzPam1hcYGKgTxLm5ueHcuXNITk6uFvBpM/xros3wBx7P3t29e7fWY2oz/C0tLatllFfO8Ace3+Zx4MABrFixAhs2bKixvrKyMpSVlYmvmexFxqCmS7oPHz7EzZs3AfCSbmszuUu6DZWZmYm8vDzs27cPnTt3houLi7hpWVlZYeXKlVCpVOjbty8+/fRTxMfH45NPPtGpa8SIEfDy8sKOHTvw448/wsvLC15eXo1qj5+fHzZu3IjU1FT07dsXaWlp2LRpE/9C1zPtTAnw+PaAzMxMA7dIl/YPgGeffZaX742IqWX4M9mLjFFNl3S1s3tKpRJPPPGEQdplLiQb8IWFhUEQhBo3rcDAQOTk5KC0tBT379/HyZMnERkZWS3T9tKlS3XWU1VcXJw4C1jZuHHjcPbsWZSXl+PMmTN49dVXW6y/1HAxMTEIDQ1FRUUFxo8fj9OnTxu6SSI+jsX41JbhHxsba7QZ/kz2ImNUV8DXuXPnepMYqXkkG/AR1Ua7AscLL7wAtVqNkSNHNjhJp7UxYaP1tHSG/9y5c402w5/JXmSMarqkywxd/ZHsPXxEdVEoFMjIyICvry/y8vIwZswY7Nu3T2eVFX0rKSnBiRMnAHCGrzWEh4cjJCSkzjKurq7iz83J8K8v+x74X4Z/Tk4OwsPDATz+j1AQBMjlcmRmZmLw4MFNzvA3FnPmzIFarWbQSTUmbdSVsMF/Oy2LAR+ZrSeffBI7d+6Er68vfvnlF0yePBnr16832Nq12dnZEAQB7u7uOveaUstghr9hzJkzx9BNICNR0yXduh7Jwn87LYsBH5m1Xr16YevWrQgICMCmTZvQs2dPxMfHG6QtfByLcWhIhj8ApKWlYfDgwczwJ2ogXtI1LAZ8ZPb8/f2xevVqvPHGG1i0aBF69OiBiRMn6r0dvH/POGgz/PPy8qrNOlSemVizZg1iYmKg0Wjg5uaG+Ph4zJw5U6f8iBEjcPnyZfG1Nru/rqSvqrQZ/rGxsZg/fz7c3d2Z4U8mqb6kDWpdDPiIAEyePBnnz5/HRx99hKlTp8LV1RUDBw7U2/HLyspw+PBhAJzhM7SwsDCEhYXVWy4rK6vee4suXbrUqGPHxcUhLi6u2v5x48Zh3LhxjaqLyNjUNcPHgK/1MUuX6L8+/PBDvPbaa/jjjz8wduxY5OXl6e3Yx44dQ1lZGdq3b19vxiYRkSmqmrQhCAKuXbsGgJd09YEBH9F/WVhY4Ouvv4aPjw9u376NkSNH4vbt23o5duXn7/FZVEQkRVUv6Wo0Gmg0GsjlcnTo0MGQTTMLDPiIKmnTpg2+++47dOnSBefPn8e4ceNQXl7e6sdlwgYRSV3VS7oVFRUAABcXF1haWhqsXeaC9/ARVeHs7IydO3diwIAB2L9/P9566y2sWbOm1WbeNBoNDh48CIAJG0QkXVVn+LQBX0vcv8dn9tWPAR9RDfr27YtNmzZh1KhR+Oqrr9CzZ0+89957rXKs3Nxc3LlzB23atIGnp2erHIOIyNBaO+CjujHgI6rFiBEj8Omnn+Kdd97BvHnz4O7u3iqZktr791QqFaysrFq8fiKiqgwxI1Y1aUMb8DFhQz8Y8BHVITw8HOfPn0dSUhJCQ0PRrVs3+Pj4tOgxKidsEBHpgyFmxLQzfFotOcNH9WPSBlE9li1bhpdeegkPHz7EK6+8gt9//71F62fCBhGZA6VSqbNMIQM+/WLAR1QPuVyOjRs3ok+fPigqKsLLL78MtVrdInX//vvv+P3332FpaQlfX98WqZOIyBjJZDKdWT5e0tUvBnxEDWBra4udO3fCyckJJ0+eREhICB49etTserWXc728vMT7W4iIpKqmgI8zfPrBgI+ogbp27YodO3ZAqVTihx9+aJF7YLh+LhGZk5r+sO3YsaMBWmJ+GPARNYKPjw+++eYbAEBSUhI+//zzZtXH+/eIyJxUTdzo0KEDrK2tDdQa88KAj6iRXnvtNSQkJAAAIiMjsWvXribVc+fOHZw6dQoAMGDAgBZrHxGRsaoa8PFyrv4w4CNqgvfeew+TJ0+GRqNBcHAw/v3vfze6jkOHDgEAevbsCScnp5ZuIhGR0WHAZzgM+IiaQCaTISUlBYMGDcK9e/fw8ssvo6ioqFF18HIuEZmbqgEfM3T1hwEfURNZW1sjPT0dPXv2xJUrV/DKK6/gwYMHDf48EzaIyNxUTdrgDJ/+MOAjagYHBwd8//33cHBwwJEjRzBx4kRoNJp6PycIAo4cOQKAM3xEZD44w2c4DPiImqlHjx7IyMiAlZUV0tPTERsbW+9nysvLUV5eDmdnZ7i7u+uhlUREhsd7+AyHAR9RCxg4cCDWrFkDAEhISEBqamqd5cvLywE8nt2TyWSt3j4iImPAgM9wGPARtZCJEyeKs3vTp0/H/v37ay1bVlYGgJdzici88JKu4TDgI2pBCxcuRHBwMB49eoTXXnsN586dq7GcdoaPCRtEZE4qJ23IZDIuKalHDPiIWpCFhQVSU1Ph6+uLO3fuYOTIkbh161a1coIgoF27dujbt68BWklEZBiVZ/gsLS0N2BLzw4CPqIUplUps27YNrq6uyM/Px9ixY8VLuJX5+flBLpcboIVERIbBgM9wGPARtQInJyfs3LkTtra2+PnnnzF9+nQIgqBThvfvEZG5YcBnOJxeIKM3Z84cqNVq2NraGropjfLMM8/g22+/xciRI/H111+jZ8+eOkEf798jInPDgM9wZELVaQcyamq1GnZ2digpKTG5AMhcJScn4+233wYA2NraQq1WAwDu37+PNm3aGLJp1ASmeA6aYptJmoqLi+Hs7AwAsLe3x507dwzcIv0x9HnIS7pEreytt97C7NmzAUAM9qysrBjsEZHZ4Qyf4TDgI9KDpUuXYtSoUeJrhUJhwNYQERmGUqkUf2bAp1+SDfguXbqEKVOmoHv37lAqlXB3d8eCBQvE559pyWSyaltKSor4/sOHDxEWFoY+ffpALpdjzJgxNR6vrKwMMTEx6NatGxQKBdzd3fHVV1/plElPT4eHhwcUCgU8PDyQkZHR4v0m42RpaYn169fDysoKAGBjY2PgFhER6Z9MJhPHPz6lQL8k+9s+e/YsNBoNVq1ahR49euDUqVOYNm0a7t+/j8TERJ2yqampCAwMFF/b2dmJP1dUVECpVCIiIgLp6em1Hi8oKAjFxcVYu3YtevTogevXr+PRo0fi+9nZ2QgODsaiRYswduxYZGRkICgoCFlZWejfv38L9pyMVbt27dC+fXsUFhZyho+IzJaDgwMKCwu5rKSeSTbgCwwM1Ani3NzccO7cOSQnJ1cL+Ozt7cWbSKtq27YtkpOTAQAHDx7E3bt3q5XZvXs3Dhw4gAsXLsDBwQEA4OrqqlNmxYoVGDZsGKKjowEA0dHROHDgAFasWIENGzY0tZtkYjjAEZG54zhoGJK9pFuTkpISMSCrLDw8HI6OjvDx8UFKSgo0Gk2j6v3uu+/w/PPP4+OPP0anTp3Qs2dPvPvuu/jPf/4jlsnOzkZAQIDO54YPH45Dhw7VWXdZWRnUarXORkRERNQYkp3hqyo/Px9JSUn45JNPdPYvWrQIQ4YMgVKpxD//+U9ERUXh5s2biI2NbXDdFy5cQFZWFmxsbJCRkYGbN2/i7bffxu3bt8X7+IqKiuDk5KTzOScnJxQVFdVZd0JCAhYuXNjgthARERFVZXIzfHFxcTUmWlTejh49qvOZwsJCBAYGYvz48Zg6darOe7GxsVCpVPD09ERUVBTi4+OxdOnSRrVJo9FAJpNh3bp16NevH0aMGIFly5YhLS1NZ5av6jS2IAj1Tm1HR0ejpKRE3K5cudKothERERGZ3AxfeHg4QkJC6ixT+f65wsJC+Pv7Q6VSYfXq1fXW7+vrC7VajeLi4mozcrVxcXFBp06ddJI9nn76aQiCgKtXr+Kpp56Cs7Nztdm869ev13sMhULBG/yJiIioWUwu4HN0dISjo2ODyhYUFMDf3x/e3t5ITU2FhUX9E5o5OTmwsbGBvb19g9s0YMAAbN68Gffu3UO7du0AAOfPn4eFhQU6d+4MAFCpVNizZ4/4AF4AyMzMhJ+fX4OPQ0RERNQUJhfwNVRhYSEGDRqErl27IjExETdu3BDf02bk7tixA0VFRVCpVFAqldi/fz9iYmIwffp0nVm13NxclJeX4/bt2ygtLcXx48cBAJ6engCACRMmYNGiRZg8eTIWLlyImzdvYu7cuXjjjTfEh0xGRkZi4MCBWLJkCUaPHo3t27dj7969yMrK0s8vhIiIiMyWZAO+zMxM5OXlIS8vT5xl09IuH2xlZYWVK1dizpw50Gg0cHNzQ3x8PGbOnKlTfsSIEbh8+bL42svLS6eedu3aYc+ePXjnnXfw/PPP48knn0RQUBA++OAD8TN+fn7YuHEjYmNjMX/+fLi7u2PTpk18Bh8RERG1OpmgjVrIJBh68WVqns6dO6OgoACdOnXC1atXDd0cagJTPAdNsc0kXeY6Dhr6PDS5LF0iIiIiahwGfERElTR0HW47Ozuuw01EJkOy9/ARETUF1+EmIiliwEdEVAnX4SYiKeIlXSKiepjaOtxcg5uIquIMHxFRHWpbhzs2NhYjRowwynW4uQY3EVXFGT4iMgstvQ733LlzjXYdbq7BTURVcYaPiMyCOa3DzTW4iagqBnxEZBa4DjcRmTMGfERElTRkHW4ASEtLw+DBg7kONxGZBAZ8RESVNGQdbgBYs2YNYmJiuA43EZkErqVrYgy9Fh81j7muISklpngOmmKbSbrMdRw09HnILF0iIiIiiWPAR0RERCRxDPiIiIiIJI4BHxEREZHEMeAjIiIikjgGfEREREQSx4CPiIiISOIY8BERERFJHAM+IiIiIoljwEdEREQkcQz4iIiIiCSOAR8RERGRxDHgIyIiIpI4BnxEREREEseAj4iIiEjiGPARERERSRwDPiIiIiKJY8BHREREJHEM+IiIiIgkjgEfERERkcQx4CMiIiKSOAZ8RERERBIn2YDv0qVLmDJlCrp37w6lUgl3d3csWLAA5eXlOuVkMlm1LSUlRXz/4cOHCAsLQ58+fSCXyzFmzJgaj7du3To8++yzaNOmDVxcXDB58mTcunVLp0x6ejo8PDygUCjg4eGBjIyMFu83ERERUVWSDfjOnj0LjUaDVatW4fTp01i+fDlSUlLw/vvvVyubmpqKa9euidukSZPE9yoqKqBUKhEREYGhQ4fWeKysrCxMnDgRU6ZMwenTp7F582YcOXIEU6dOFctkZ2cjODgYoaGhOHHiBEJDQxEUFITDhw+3fOeJiIiIKpEbugGtJTAwEIGBgeJrNzc3nDt3DsnJyUhMTNQpa29vD2dn5xrradu2LZKTkwEABw8exN27d6uV+eWXX+Dq6oqIiAgAQPfu3fHmm2/i448/FsusWLECw4YNQ3R0NAAgOjoaBw4cwIoVK7Bhw4Zm9ZWIiIioLpKd4atJSUkJHBwcqu0PDw+Ho6MjfHx8kJKSAo1G06h6/fz8cPXqVezatQuCIKC4uBhbtmzByJEjxTLZ2dkICAjQ+dzw4cNx6NChOusuKyuDWq3W2YiIiIgaw2wCvvz8fCQlJWHGjBk6+xctWoTNmzdj7969CAkJQVRUFBYvXtyouv38/LBu3ToEBwfD2toazs7OsLe3R1JSklimqKgITk5OOp9zcnJCUVFRnXUnJCTAzs5O3Lp06dKothERERGZXMAXFxdXY6JF5e3o0aM6nyksLERgYCDGjx+vc18dAMTGxkKlUsHT0xNRUVGIj4/H0qVLG9Wm3NxcRERE4G9/+xuOHTuG3bt34+LFi9WCS5lMpvNaEIRq+6qKjo5GSUmJuF25cqVRbSMiIiIyuXv4wsPDERISUmcZV1dX8efCwkL4+/tDpVJh9erV9dbv6+sLtVqN4uLiajNytUlISMCAAQMwd+5cAEDfvn3Rtm1bvPDCC/jggw/g4uICZ2fnarN5169fr/cYCoUCCoWiQe0gIiIiqonJBXyOjo5wdHRsUNmCggL4+/vD29sbqampsLCof0IzJycHNjY2sLe3b3CbHjx4ALlc91dpaWkJ4PEsHgCoVCrs2bMHs2fPFstkZmbCz8+vwcchIiIiagqTC/gaqrCwEIMGDULXrl2RmJiIGzduiO9pM3J37NiBoqIiqFQqKJVK7N+/HzExMZg+fbrOrFpubi7Ky8tx+/ZtlJaW4vjx4wAAT09PAMCoUaMwbdo0JCcnY/jw4bh27RpmzZqFfv36oWPHjgCAyMhIDBw4EEuWLMHo0aOxfft27N27F1lZWfr5hRAREZHZkmzAl5mZiby8POTl5aFz584672ln3aysrLBy5UrMmTMHGo0Gbm5uiI+Px8yZM3XKjxgxApcvXxZfe3l56dQTFhaG0tJSfP7554iKioK9vT0GDx6MJUuWiJ/x8/PDxo0bERsbi/nz58Pd3R2bNm1C//79W6X/RERERFoyQRu1kElQq9Wws7NDSUkJbG1tDd0caqTOnTujoKAAnTp1wtWrVw3dHGoCUzwHTbHNJF3mOg4a+jw0uSxdIiIiImocBnxEREREEseAj4iIiEjiGPARERERSRwDPiIiIiKJY8BHREREJHEM+IiIiIgkTrIPXiYyRnPmzIFareaz0IjIbHEcNAzO8BHp0Zw5cxAXF4c5c+YYuilUi0uXLmHKlCno3r07lEol3N3dsWDBApSXl+uUs7Ozg0wm09lSUlLE9x8+fIiwsDD06dMHcrkcY8aMqfF469atw7PPPos2bdrAxcUFkydPxq1bt3TKpKenw8PDAwqFAh4eHsjIyGjxfhPpC8dBw2DAR0RUydmzZ6HRaLBq1SqcPn0ay5cvR0pKCt5///1qZVNTU3Ht2jVxmzRpkvheRUUFlEolIiIiMHTo0BqPlZWVhYkTJ2LKlCk4ffo0Nm/ejCNHjmDq1KlimezsbAQHByM0NBQnTpxAaGgogoKCcPjw4ZbvPBFJFpdWMzGGXpqFyBwtXboUycnJuHDhgngOAkBGRkatM3eVhYWF4e7du9i2bZvO/sTERCQnJyM/P1/cl5SUhI8//hhXrlwBAAQHB0OtVuOHH34QywQGBuKJJ57Ahg0bGtR+jhtEhmfo85AzfERE9SgpKYGDg0O1/eHh4XB0dISPjw9SUlKg0WgaVa+fnx+uXr2KXbt2QRAEFBcXY8uWLRg5cqRYJjs7GwEBATqfGz58OA4dOlRrvWVlZVCr1TobEZk3BnxERHXIz89HUlISZsyYobM/NjYWmzdvxt69exESEoKoqCgsXry4UXX7+flh3bp1CA4OhrW1NZydnWFvb4+kpCSxTFFREZycnHQ+5+TkhKKiolrrTUhIgJ2dnbh16dKlUe0iIulhwEdEZiEuLq5akkXV7ejRozqfKSwsRGBgIMaPH69zXx0AzJ07FyqVCp6enoiKikJ8fDyWLl3aqDbl5uYiIiICf/vb33Ds2DHs3r0bFy9erBZcymQyndeCIFTbV1l0dDRKSkrETXt5mIjMFx/LQkRmITw8HCEhIXWWcXV1FX8uLCyEv78/VCoVVq9eXW/9vr6+UKvVKC4urjYjV5uEhAQMGDAAc+fOBQD07dsXbdu2xQsvvIAPPvgALi4ucHZ2rjabd/369TqPoVAooFAoGtQGIjIPDPiIyCw4OjrC0dGxQWULCgrg7+8Pb29vpKamwsKi/oshOTk5sLGxgb29fYPb9ODBA8jlusOwpaUlgMezeACgUqmwZ88ezJ49WyyTmZkJPz+/Bh+HiIgBHxFRJYWFhRg0aBC6du2KxMRE3LhxQ3zP2dlZ/DktLQ2DBw+GUqnE/v37ERMTg+nTp+vMrOXm5qK8vBy3b99GaWkpjh8/DgDw9PQEAIwaNQrTpk1DcnIyhg8fjmvXrmHWrFno168fOnbsCACIjIzEwIEDsWTJEowePRrbt2/H3r17kZWV1fq/DCKSDD6WxcQYOq2bSOrS0tIwefLkGt8TBEE8B/v06YOLFy9Co9HAzc0NU6dOxcyZM3Vm7FxdXXH58uUa69FKSkpCSkoKLl68CHt7ewwePBhLlixBp06dxDJbtmxBbGwsLly4AHd3d3z44Yd49dVXG9wnjhtEhmfo85ABn4kx9D8YInNniuegKbaZSGoMfR4yS5eIiIhI4hjwEREREUkcAz4iIiIiiWPAR0RERCRxfCyLidHm2HBtTCLD0J57ppTvxnGDyPAMPXYw4DMxpaWlAMC1MYkMrLS0FHZ2doZuRoNw3CAyHoYaO/hYFhOj0WhQWFiIP/3pT3WupalWq9GlSxdcuXLF5B/DwL4YLyn1p6F9EQQBpaWl6NixY4NW4DAG5jhuANLqD/tinBrTF0OPHZzhMzEWFhbo3Llzg8vb2tqa/Amlxb4YLyn1pyF9MZWZPS1zHjcAafWHfTFODe2LIccO0/jzlIiIiIiajAEfERERkcQx4JMohUKBBQsW6CzkbqrYF+Mlpf5IqS9NJbXfgZT6w74YJ1PqC5M2iIiIiCSOM3xEREREEseAj4iIiEjiGPARERERSRwDPiIiIiKJY8BnIlauXInu3bvDxsYG3t7e+Pnnn+ssf+DAAXh7e8PGxgZubm5ISUmpViY9PR0eHh5QKBTw8PBARkZGazVfR2P6snXrVgwbNgzt27eHra0tVCoV/vGPf+iUSUtLg0wmq7Y9fPiwtbsCoHH9+fHHH2ts69mzZ3XKmcJ3ExYWVmNfnnnmGbGMob6bn376CaNGjULHjh0hk8mwbdu2ej9jzOdMc3DsMM6xg+MGxw29E8jobdy4UbCyshK+/PJLITc3V4iMjBTatm0rXL58ucbyFy5cENq0aSNERkYKubm5wpdffilYWVkJW7ZsEcscOnRIsLS0FBYvXiycOXNGWLx4sSCXy4VffvnFqPoSGRkpLFmyRPjXv/4lnD9/XoiOjhasrKyEX3/9VSyTmpoq2NraCteuXdPZ9KGx/dm/f78AQDh37pxOWx89eiSWMZXv5u7duzp9uHLliuDg4CAsWLBALGOo72bXrl1CTEyMkJ6eLgAQMjIy6ixvzOdMc3DsMM6xg+MGxw1DjBsM+ExAv379hBkzZujs6927tzBv3rway//1r38VevfurbPvzTffFHx9fcXXQUFBQmBgoE6Z4cOHCyEhIS3U6po1ti818fDwEBYuXCi+Tk1NFezs7FqqiY3S2P5oB+47d+7UWqepfjcZGRmCTCYTLl26JO4z5Hej1ZCB25jPmebg2KHLWMYOjhv/w3FDf3hJ18iVl5fj2LFjCAgI0NkfEBCAQ4cO1fiZ7OzsauWHDx+Oo0eP4o8//qizTG11toSm9KUqjUaD0tJSODg46Oy/d+8eunXrhs6dO+Pll19GTk5Oi7W7Ns3pj5eXF1xcXDBkyBDs379f5z1T/W7Wrl2LoUOHolu3bjr7DfHdNJaxnjPNwbFDl7GMHRw3dHHc0B8GfEbu5s2bqKiogJOTk85+JycnFBUV1fiZoqKiGss/evQIN2/erLNMbXW2hKb0papPPvkE9+/fR1BQkLivd+/eSEtLw3fffYcNGzbAxsYGAwYMwG+//dai7a+qKf1xcXHB6tWrkZ6ejq1bt6JXr14YMmQIfvrpJ7GMKX43165dww8//ICpU6fq7DfUd9NYxnrONAfHDl3GMnZw3Pgfjhv6Jdf7EalJZDKZzmtBEKrtq6981f2NrbOlNPW4GzZsQFxcHLZv344OHTqI+319feHr6yu+HjBgAJ577jkkJSXhs88+a7mG16Ix/enVqxd69eolvlapVLhy5QoSExMxcODAJtXZkpp63LS0NNjb22PMmDE6+w393TSGMZ8zzcGxwzjHDo4bHDf0jTN8Rs7R0RGWlpbV/hq4fv16tb8atJydnWssL5fL8eSTT9ZZprY6W0JT+qK1adMmTJkyBd9++y2GDh1aZ1kLCwv4+Pi0+l+DzelPZb6+vjptNbXvRhAEfPXVVwgNDYW1tXWdZfX13TSWsZ4zzcGx4zFjGzs4bjzGcUP/4wYDPiNnbW0Nb29v7NmzR2f/nj174OfnV+NnVCpVtfKZmZl4/vnnYWVlVWeZ2upsCU3pC/D4r/OwsDCsX78eI0eOrPc4giDg+PHjcHFxaXab69LU/lSVk5Oj01ZT+m6Ax48lyMvLw5QpU+o9jr6+m8Yy1nOmOTh2GOfYwXHjMY4bBhg39JcfQk2lTXtfu3atkJubK8yaNUto27atmNU0b948ITQ0VCyvTRWfPXu2kJubK6xdu7ZaqvjBgwcFS0tL4aOPPhLOnDkjfPTRR3pN4W9oX9avXy/I5XLhiy++0EnPv3v3rlgmLi5O2L17t5Cfny/k5OQIkydPFuRyuXD48OFW7UtT+rN8+XIhIyNDOH/+vHDq1Clh3rx5AgAhPT1dLGMq343WX/7yF6F///411mmo76a0tFTIyckRcnJyBADCsmXLhJycHPFREaZ0zjQHxw7jHDs4bnDc4GNZqFZffPGF0K1bN8Ha2lp47rnnhAMHDojvTZo0SXjxxRd1yv/444+Cl5eXYG1tLbi6ugrJycnV6ty8ebPQq1cvwcrKSujdu7fO4NGaGtOXF198UQBQbZs0aZJYZtasWULXrl0Fa2troX379kJAQIBw6NAhvfSlsf1ZsmSJ4O7uLtjY2AhPPPGE8H//93/C999/X61OU/huBOHxM7WUSqWwevXqGusz1HejfYxFbf9uTO2caQ6OHcY5dnDc4LihbzJB+O8dhkREREQkSbyHj4iIiEjiGPARERERSRwDPiIiIiKJY8BHREREJHEM+IiIiIgkjgEfERERkcQx4CMiIiKSOAZ8RERERBLHgI+IiIhI4hjwEelRbGwsFAoFJkyYYOimEJGJ4LhBLYFLqxHpkVqtxjfffIPw8HD89ttv6NGjh6GbRERGjuMGtQTO8BHpka2tLd544w1YWFjg5MmThm4OEZkAjhvUEhjwEenZo0eP0KZNG5w6dcrQTSEiE8Fxg5qLAR+RnsXGxuLevXscuImowThuUHPxHj4iPTp27Bj8/PwwbNgwXLx4EadPnzZ0k4jIyHHcoJbAgI9ITzQaDfr164cXX3wR/fv3x+uvv4779+/D2tra0E0jIiPFcYNaCi/pEulJUlISbty4gfj4ePTp0wePHj3CuXPnDN0sIjJiHDeopTDgI9KDgoICzJ8/HytXrkTbtm3x1FNPQaFQ8H4cIqoVxw1qSQz4iPQgIiICL730EkaOHAkAkMvlePrppzlwE1GtOG5QS5IbugFEUrdz507s27cPZ86c0dnfp08fDtxEVCOOG9TSmLRBREREJHG8pEtEREQkcQz4iIiIiCSOAR8RERGRxDHgIyIiIpI4BnxEREREEseAj4iIiEjiGPARERERSRwDPiIiIiKJY8BHREREJHEM+IiIiIgkjgEfERERkcT9P7XkZklQhY+iAAAAAElFTkSuQmCC", - "text/plain": [ - "
" - ] - }, - "execution_count": 22, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "goct.convert_edr()\n", - "goct.analyze_alchemlyb()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "plot_results(goct)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "mdpow.fep : INFO [BENZ] transfer free energy water --> octanol calculation\n", - "mdpow.fep : INFO The solvent is water .\n", - "mdpow.fep : INFO Using already calculated free energy DeltaA\n", - "mdpow.fep : INFO The solvent is octanol .\n", - "mdpow.fep : INFO Using already calculated free energy DeltaA\n", - "mdpow.fep : INFO [BENZ] Values at T = 300 K\n", - "mdpow.fep : INFO [BENZ] Free energy of transfer water --> octanol: -17812.254 (15.182) kJ/mol\n", - "mdpow.fep : INFO [BENZ] log P_ow: 3101.325 (2.643)\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "log P_ow = 3101.324683550301 ± 2.643399588149987\n" - ] - } - ], - "source": [ - "delta_G, p_OW = mdpow.fep.pOW(gwat, goct)\n", - "print(f\"log P_ow = {p_OW.value} ± {p_OW.error}\")" + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 11 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.073 0.018 398.9\n", + " (ns/day) (hour/ns)\n", + "Performance: 94.679 0.253\n", + "\n", + "GROMACS reminds you: \"Academia is kind of like applied Marxism. The workers really do own the means of production.\" (Niklas Blomberg)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.084 0.021 399.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 82.075 0.292\n", + "\n", + "GROMACS reminds you: \"Academia is kind of like applied Marxism. The workers really do own the means of production.\" (Niklas Blomberg)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.054 0.013 398.5\n", + " (ns/day) (hour/ns)\n", + "Performance: 128.290 0.187\n", + "\n", + "GROMACS reminds you: \"My Brothers are Protons (Protons!), My Sisters are Neurons (Neurons)\" (Gogol Bordello)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 44 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.141 0.035 399.4\n", + " (ns/day) (hour/ns)\n", + "Performance: 48.911 0.491\n", + "\n", + "GROMACS reminds you: \"For the first time we can now mechanically simulate the cognitive process. We can make studies in artificial intelligence. Beyond that, this mechanism can be used to assist humans in learning. As we are going to have more mature students in greater numbers as time goes on, this type of teaching will probably be increasingly important.\" (Sister Mary Kenneth Keller)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.057 0.014 398.7\n", + " (ns/day) (hour/ns)\n", + "Performance: 120.860 0.199\n", + "\n", + "GROMACS reminds you: \"After a few talks we usually sit down to do some work... or drinking.\" (Mike Klein)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 12 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.088 0.022 396.5\n", + " (ns/day) (hour/ns)\n", + "Performance: 77.863 0.308\n", + "\n", + "GROMACS reminds you: \"After a few talks we usually sit down to do some work... or drinking.\" (Mike Klein)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.054 0.014 398.6\n", + " (ns/day) (hour/ns)\n", + "Performance: 127.768 0.188\n", + "\n", + "GROMACS reminds you: \"Step On the Brakes\" (2 Unlimited)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 23 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.072 0.018 398.9\n", + " (ns/day) (hour/ns)\n", + "Performance: 95.165 0.252\n", + "\n", + "GROMACS reminds you: \"Here's the Way It Might End\" (G. Michael)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.223\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.064 0.016 398.7\n", + " (ns/day) (hour/ns)\n", + "Performance: 107.736 0.223\n", + "\n", + "GROMACS reminds you: \"As we all know, blinking lights means science.\" (Joss Whedon)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.059 0.015 398.6\n", + " (ns/day) (hour/ns)\n", + "Performance: 116.516 0.206\n", + "\n", + "GROMACS reminds you: \"This is Tense !\" (Star Wars Episode I The Phantom Menace)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + "NOTE: 20 % of the run time was spent in pair search,\n", + " you might want to increase nstlist (this has no effect on accuracy)\n", + "\n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.067 0.017 398.8\n", + " (ns/day) (hour/ns)\n", + "Performance: 103.547 0.232\n", + "\n", + "GROMACS reminds you: \"This is Tense !\" (Star Wars Episode I The Phantom Menace)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n", + "gromacs.run : INFO gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + " :-) GROMACS - gmx mdrun, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000\n", + "Command line:\n", + " gmx mdrun -deffnm md -c md.pdb -cpi -v -dhdl\n", + "\n", + "Reading file md.tpr, VERSION 2023.2 (single precision)\n", + "Changing nstlist from 20 to 25, rlist from 1.178 to 1.222\n", + "\n", + "1 GPU selected for this run.\n", + "Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:\n", + " PP:0\n", + "PP tasks will do (non-perturbed) short-ranged interactions on the GPU\n", + "PP task will update and constrain coordinates on the CPU\n", + "Using 1 MPI thread\n", + "Using 4 OpenMP threads \n", + "\n", + "starting mdrun 'Compound BENZ in octanol in water'\n", + "50000 steps, 1000.0 ps (continuing from step 50000, 1000.0 ps).\n", + "\n", + "Writing final coordinates.\n", + "\n", + "Back Off! I just backed up md.pdb to ./#md.pdb.1#\n", + "step 50000, remaining wall clock time: 0 s \n", + " Core t (s) Wall t (s) (%)\n", + " Time: 0.056 0.014 392.0\n", + " (ns/day) (hour/ns)\n", + "Performance: 119.907 0.200\n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "gromacs.run : INFO MDrun completed ok, returncode = 0\n" + ] + } + ], + "source": [ + "for dir_ in goct.fep_dirs():\n", + " r = gromacs.run.MDrunner(\n", + " dirname=dir_, deffnm=\"md\", c=\"md.pdb\", cpi=True, v=True, dhdl=True\n", + " )\n", + " r.run() # runs mdrun in the python shell" + ] + }, + { + "cell_type": "code", + "execution_count": 49, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO [FEP/octanol] Converting EDR -> XVG.bz2\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 200 time 800.000 mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg\n", + "\n", + "\n", + "Wrote 8 lambda values with 4982 samples as 2008 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Heavier-than-air flying machines are impossible.\" (Lord Kelvin, President of Royal Society, 1895.)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 60 time 240.000 " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.tpr, VERSION 2023.2 (single precision)\n", + "Reading energy frame 200 time 800.000 " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.edr --> /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg\n", + " :-) GROMACS - gmx energy, 2023.2 (-:\n", + "\n", + "Executable: /usr/local/gromacs/bin/gmx\n", + "Data prefix: /usr/local/gromacs\n", + "Working dir: /home/awsm/MDPOW/doc/examples/martini\n", + "Command line:\n", + " gmx energy -s /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.tpr -f /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.edr -odh /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg\n", + "\n", + "Opened /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.edr as single precision energy file\n", + "Reading file /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.tpr, VERSION 2023.2 (single precision)\n", + "Last energy frame read 250 time 1000.000 \n", + "\n", + "GROMACS reminds you: \"Teemu [Murtola] keeps beating our code, but that's fine because he's always right.\" (Berk Hess)\n", + "\n", + "mdpow.fep : INFO Analysis stride is 1.\n", + "mdpow.fep : INFO Analysis starts from frame 0.\n", + "mdpow.fep : INFO Analysis stops at frame None.\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0250/md.xvg.bz2'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg\n", + "\n", + "\n", + "Wrote 19 lambda values with 4982 samples as 4769 dH data blocks to /home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/Coulomb/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0050/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0100/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0200/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0300/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0400/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0500/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0600/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0650/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0700/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0750/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0800/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0850/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0900/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/0950/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Compressing dgdl file '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg' with bzip2\n", + "mdpow.fep : INFO [FEP/octanol] Compression complete: '/home/awsm/MDPOW/doc/examples/martini/FEP/octanol/VDW/1000/md.xvg.bz2'\n", + "mdpow.fep : INFO [FEP/octanol] Finding dgdl xvg files, reading with stride=1 permissive=False.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0000\n", + "\u001b[32m2023-09-04 22:41:16.809\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:16.812\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 15.84.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:16.813\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 312.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 7.9840.\n", + "mdpow.fep : INFO The data are subsampled every 8 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0250\n", + "\u001b[32m2023-09-04 22:41:16.884\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:16.887\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 19.32.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:16.888\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 250.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.9640.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0500\n", + "\u001b[32m2023-09-04 22:41:16.961\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:16.963\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 18.68.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:16.963\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 263.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.4715.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 0750\n", + "\u001b[32m2023-09-04 22:41:17.036\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.038\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 26.28.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.039\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 185.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 13.4649.\n", + "mdpow.fep : INFO The data are subsampled every 14 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window coulomb 1000\n", + "\u001b[32m2023-09-04 22:41:17.113\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.118\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 25.10.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.119\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 192.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 12.9740.\n", + "mdpow.fep : INFO The data are subsampled every 13 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0000\n", + "\u001b[32m2023-09-04 22:41:17.331\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.333\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 18.09.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.333\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 263.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.4715.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0050\n", + "\u001b[32m2023-09-04 22:41:17.543\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.545\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 24.34.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.546\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 200.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 12.4550.\n", + "mdpow.fep : INFO The data are subsampled every 13 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0100\n", + "\u001b[32m2023-09-04 22:41:17.800\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.802\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 17.81.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:17.802\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 277.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.9928.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0200\n", + "\u001b[32m2023-09-04 22:41:18.078\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.081\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 30.67.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.082\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 161.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 15.4720.\n", + "mdpow.fep : INFO The data are subsampled every 16 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0300\n", + "\u001b[32m2023-09-04 22:41:18.295\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.296\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 16.93.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.297\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 294.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.4728.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0400\n", + "\u001b[32m2023-09-04 22:41:18.511\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.512\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 16.32.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.513\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 294.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.4728.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0500\n", + "\u001b[32m2023-09-04 22:41:18.731\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.732\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 17.77.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.733\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 277.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.9928.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0600\n", + "\u001b[32m2023-09-04 22:41:18.942\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.943\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 17.68.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:18.944\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 277.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.9928.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0650\n", + "\u001b[32m2023-09-04 22:41:19.168\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.169\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 17.03.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.170\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 277.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.9928.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0700\n", + "\u001b[32m2023-09-04 22:41:19.399\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.400\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 17.22.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.401\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 277.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.9928.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0750\n", + "\u001b[32m2023-09-04 22:41:19.637\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.638\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 18.34.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.639\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 263.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.4715.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0800\n", + "\u001b[32m2023-09-04 22:41:19.853\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.854\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 16.97.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:19.855\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 294.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.4728.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0850\n", + "\u001b[32m2023-09-04 22:41:20.088\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.089\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 18.34.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.090\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 263.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.4715.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0900\n", + "\u001b[32m2023-09-04 22:41:20.323\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.324\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 18.22.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.325\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 263.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.4715.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 0950\n", + "\u001b[32m2023-09-04 22:41:20.541\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.542\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 18.59.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.543\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 263.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 9.4715.\n", + "mdpow.fep : INFO The data are subsampled every 10 frames.\n", + "mdpow.fep : INFO Performing statistical inefficiency analysis for window vdw 1000\n", + "\u001b[32m2023-09-04 22:41:20.771\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m520\u001b[0m - \u001b[34m\u001b[1mRunning statistical inefficiency analysis.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.772\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m522\u001b[0m - \u001b[34m\u001b[1mStatistical inefficiency: 16.95.\u001b[0m\n", + "\u001b[32m2023-09-04 22:41:20.775\u001b[0m | \u001b[34m\u001b[1mDEBUG \u001b[0m | \u001b[36malchemlyb.preprocessing.subsampling\u001b[0m:\u001b[36mstatistical_inefficiency\u001b[0m:\u001b[36m528\u001b[0m - \u001b[34m\u001b[1mNumber of uncorrelated samples: 294.\u001b[0m\n", + "mdpow.fep : INFO The statistical inefficiency value is 8.4728.\n", + "mdpow.fep : INFO The data are subsampled every 9 frames.\n", + "/home/awsm/mambaforge/envs/mdpow/lib/python3.11/site-packages/pymbar/other_estimators.py:510: RuntimeWarning: invalid value encountered in sqrt\n", + " dDeltaF = np.sqrt(variance)\n", + "mdpow.fep : INFO DeltaG0 = -(DeltaG_coul + DeltaG_vdw)\n", + "mdpow.fep : INFO [BENZ] Octanol solvation free energy (coulomb) 0 (nan) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Octanol solvation free energy (vdw) 6.69992 (0.20) kJ/mol\n", + "mdpow.fep : INFO [BENZ] Octanol solvation free energy (Gibbs) -6.69992 (nan) kJ/mol\n" + ] + }, + { + "data": { + "text/plain": [ + "-6.69992 (nan)" + ] + }, + "execution_count": 49, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "goct.convert_edr()\n", + "goct.analyze_alchemlyb()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Results\n", + "\n", + "Finally, we can compare the calculated free energies of solvation, taking the difference to find the free energy of transfer and then converting to a partition coefficient." + ] + }, + { + "cell_type": "code", + "execution_count": 50, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "mdpow.fep : INFO [BENZ] transfer free energy water --> octanol calculation\n", + "mdpow.fep : INFO The solvent is water .\n", + "mdpow.fep : INFO Using already calculated free energy DeltaA\n", + "mdpow.fep : INFO The solvent is octanol .\n", + "mdpow.fep : INFO Using already calculated free energy DeltaA\n", + "mdpow.fep : INFO [BENZ] Values at T = 300 K\n", + "mdpow.fep : INFO [BENZ] Free energy of transfer water --> octanol: -13.445 (nan) kJ/mol\n", + "mdpow.fep : INFO [BENZ] log P_ow: 2.341 (nan)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "log P_ow = 2.340869841742325 ± nan\n" + ] + } + ], + "source": [ + "delta_G, p_OW = mdpow.fep.pOW(gwat, goct)\n", + "print(f\"log P_ow = {p_OW.value} ± {p_OW.error}\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The actual value is $\\log P_{ow} \\approx 2.13$." ] } ], From d2307a05e9b61bca9c7b07c7ab3eca5fe3053205 Mon Sep 17 00:00:00 2001 From: Shujie Fan Date: Tue, 5 Sep 2023 12:24:27 +0800 Subject: [PATCH 28/49] remove logger for SI in mdpow.fep --- mdpow/fep.py | 11 ----------- 1 file changed, 11 deletions(-) diff --git a/mdpow/fep.py b/mdpow/fep.py index 4edd0362..71c75627 100644 --- a/mdpow/fep.py +++ b/mdpow/fep.py @@ -1179,7 +1179,6 @@ def collect_alchemlyb( for l in lambdas: xvg_file = self.dgdl_xvg(self.wdir(component, l)) xvg_df = extract(xvg_file, T=self.Temperature).iloc[start:stop:stride] - full_len = len(xvg_df) if SI: logger.info( "Performing statistical inefficiency analysis for window %s %04d" @@ -1190,16 +1189,6 @@ def collect_alchemlyb( ts = ts.set_index("time") # use the statistical_inefficiency function to subsample the data xvg_df = statistical_inefficiency(xvg_df, ts, conservative=True) - logger.info( - "The statistical inefficiency value is {:.4f}.".format( - full_len / len(xvg_df) / 2 - ) - ) - logger.info( - "The data are subsampled every {:d} frames.".format( - int(np.ceil(full_len / len(xvg_df) / 2)) - ) - ) val.append(xvg_df) self.results.xvg[component] = (np.array(lambdas), pd.concat(val)) From fd0a033b90ea0a86e144861565f3a4b332e6d58f Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 6 Sep 2023 19:05:40 +0100 Subject: [PATCH 29/49] Use get_forcefield() + docstrings --- mdpow/equil.py | 32 ++++++++++++-------------------- mdpow/forcefields.py | 25 +++++++++++++++++-------- 2 files changed, 29 insertions(+), 28 deletions(-) diff --git a/mdpow/equil.py b/mdpow/equil.py index 0f0ca3ae..29213ae3 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -35,7 +35,7 @@ import shutil from pathlib import Path from string import Template -from typing import Optional +from typing import Union import MDAnalysis as mda @@ -144,7 +144,10 @@ class Simulation(Journalled): } def __init__( - self, molecule=None, ff_class: Optional[forcefields.Forcefield] = None, **kwargs + self, + molecule=None, + forcefield: Union[forcefields.Forcefield, str] = "OPLS-AA", + **kwargs, ): """Set up Simulation instance. @@ -161,11 +164,9 @@ def __init__( :meth:`~mdpow.equil.Simulation.save`. *dirname* base directory; all other directories are created under it - *ff_class* - A :class:`mdpow.forcefields.Forcefield` instance. *forcefield* - A string representation of the forcefield, when using one of the defaults: - 'OPLS-AA' or 'CHARMM' or 'AMBER'. Not needed when :arg:`ff_class` is specified. + A :class:`~forcefields.Forcefield`, or the string name of a + packaged forcefield: 'OPLS-AA', 'CHARMM' or 'AMBER'. *solvent* 'water' or 'octanol' or 'cyclohexane' or 'wetoctanol' or 'toluene' *solventmodel* @@ -186,25 +187,16 @@ def __init__( advanced keywords for short-circuiting; see :data:`mdpow.equil.Simulation.filekeys`. + .. versionchanged:: 0.9.0 + `forcefield` may now be either a :class:`~forcefields.Forcefield` or + the string name of a builtin forcefield. + """ self.__cache = {} filename = kwargs.pop("filename", None) dirname = kwargs.pop("dirname", self.dirname_default) - if ff_class is not None: - if not isinstance(ff_class, forcefields.Forcefield): - raise TypeError( - f"`ff_class` must be a `forcefields.Forcefield` instance." - ) - forcefield: forcefields.Forcefield = ff_class - else: - forcefield_name = kwargs.pop("forcefield", "OPLS-AA") - try: - forcefield = forcefields.ALL_FORCEFIELDS[forcefield_name] - except KeyError: - raise ValueError( - f"No forcefield called `{forcefield_name}` is implemented. Please amend the `mdpow.forcefields.ALL_FORCEFIELDS` dictionary if you think it should be." - ) + forcefield = forcefields.get_forcefield(forcefield) solvent = kwargs.pop("solvent", self.solvent_default) # mdp files --- should get values from default runinput.cfg # None values in the kwarg mdp dict are ignored diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index 3de2fe84..7b15c04d 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -12,9 +12,10 @@ different force fields and the corresponding solvent topologies. The OPLS-AA, CHARMM/CGENFF and the AMBER/GAFF force field are directly -supported. In the principle it is possible to switch to a -different force field by supplying alternative template -files. +supported. It is possible to use a different forcefield by implementing +a :class:`Forcefield` with the correct files and supplying suitable +``.mdp`` files. For an example of how to do this, look at the +``martini-example.ipynb`` under ``doc/examples/martini-example``. .. autodata:: DEFAULT_FORCEFIELD @@ -39,6 +40,8 @@ :noindex: .. autodata:: GROMACS_SOLVENT_MODELS :noindex: +.. autodata:: ALL_FORCEFIELDS + :noindex: Internal classes and functions ------------------------------ @@ -232,7 +235,7 @@ def get_water_model(watermodel="tip4p"): class Forcefield: """Contains information about files corresponding to a forcefield. - .. versionadded: 0.9.0 + .. versionadded:: 0.9.0 """ @@ -348,6 +351,8 @@ def __repr__(self) -> str: default_water_model="tip3p", ) +#: The builtin forcefields' names and the corresponding :class:`Forcefield` +#: instance ALL_FORCEFIELDS: Dict[str, Forcefield] = { "OPLS-AA": OPLS_AA, "CHARMM": CHARMM, @@ -363,8 +368,12 @@ def __repr__(self) -> str: } -def _get_forcefield(ff: Union[str, Forcefield]) -> Forcefield: - """Get the :class:`Forcefield` instance corresponding to a given name.""" +def get_forcefield(ff: Union[str, Forcefield]) -> Forcefield: + """Get the :class:`Forcefield` instance corresponding to a given name. + + .. versionadded:: 0.9.0 + + """ if isinstance(ff, Forcefield): return ff try: @@ -404,7 +413,7 @@ def get_solvent_identifier( Raises :exc:`ValueError` instead of returning ``None``. """ - forcefield = _get_forcefield(forcefield) + forcefield = get_forcefield(forcefield) if solvent_type == "water": identifier = ( @@ -438,7 +447,7 @@ def get_solvent_model(identifier, forcefield: Union[Forcefield, str] = OPLS_AA): Function can now also accept a :class:`Forcefield` for the ``forcefield`` argument. """ - forcefield = _get_forcefield(forcefield) + forcefield = get_forcefield(forcefield) if identifier == "water": identifier = forcefield.default_water_model From 301c08e4e53d2848a12162b5ff2c6eed0d83a8e4 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 6 Sep 2023 19:06:06 +0100 Subject: [PATCH 30/49] Test ff __repr__ and use ALL_FORCEFIELDS --- mdpow/tests/test_forcefields.py | 23 +++++++++++++++-------- 1 file changed, 15 insertions(+), 8 deletions(-) diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py index e2f70746..ee728cf4 100644 --- a/mdpow/tests/test_forcefields.py +++ b/mdpow/tests/test_forcefields.py @@ -33,21 +33,28 @@ def test_oplsaa_ff(): @pytest.mark.parametrize( "ff_str,ff_instance", - [ - ("OPLS-AA", forcefields.OPLS_AA), - ("CHARMM", forcefields.CHARMM), - ("AMBER", forcefields.AMBER), - ("Violet Parr", None), + list( + forcefields.ALL_FORCEFIELDS.items() + ) # List of (ff_name, ff_instance) for all builtins + + [ + ("Violet Parr", None), # Nonexistent builtin ], ) def test_get_forcefield(self, ff_str, ff_instance): """Check that we can correctly cast a `Forcefield`.""" if ff_instance is not None: - assert forcefields._get_forcefield(ff_str) == ff_instance - assert forcefields._get_forcefield(ff_instance) == ff_instance + assert forcefields.get_forcefield(ff_str) == ff_instance + assert forcefields.get_forcefield(ff_instance) == ff_instance else: with pytest.raises(ValueError): - forcefields._get_forcefield(ff_str) + forcefields.get_forcefield(ff_str) + + @pytest.mark.parametrize( + "ff_str,ff_instance", list(forcefields.ALL_FORCEFIELDS.items()) + ) + def test_ff_repr(self, ff_str: str, ff_instance: forcefields.Forcefield): + """Test that forcefields are correctly represented by their names.""" + assert repr(ff_instance) == ff_str class TestIncludedSolvents(object): From 62687651bd126e517c642d383ee4f6a15b026c37 Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 6 Sep 2023 19:34:37 +0100 Subject: [PATCH 31/49] Fix reference to ff_class --- doc/examples/martini/martini-benzene.ipynb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/examples/martini/martini-benzene.ipynb b/doc/examples/martini/martini-benzene.ipynb index 21638773..4ac48b9b 100644 --- a/doc/examples/martini/martini-benzene.ipynb +++ b/doc/examples/martini/martini-benzene.ipynb @@ -1577,7 +1577,7 @@ "\n", "sim = WaterSimulation(\n", " molecule=\"BENZ\",\n", - " ff_class=MARTINI,\n", + " forcefield=MARTINI,\n", " mdp={\n", " \"energy_minimize\": str(EM_FILE.absolute()),\n", " \"MD_relaxed\": str(EQ_FILE.absolute()),\n", @@ -6582,7 +6582,7 @@ "\n", "oct_sim = OctanolSimulation(\n", " molecule=\"BENZ\",\n", - " ff_class=MARTINI,\n", + " forcefield=MARTINI,\n", " mdp={\n", " \"energy_minimize\": str(EM_FILE.absolute()),\n", " \"MD_relaxed\": str(EQ_FILE.absolute()),\n", From 364577631ab3b7c0782338c18578549662dc6b5d Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Thu, 7 Sep 2023 16:41:15 +0100 Subject: [PATCH 32/49] Correct init-lambda-value --- doc/examples/martini/run.mdp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/examples/martini/run.mdp b/doc/examples/martini/run.mdp index ed84f749..88e034e6 100644 --- a/doc/examples/martini/run.mdp +++ b/doc/examples/martini/run.mdp @@ -69,7 +69,7 @@ sc-r-power = 6 ; Which intermediate state do we start with? Doesn't really matter, it leaves soon ;------- -init-lambda-state = sedstate +init-lambda-state = 0.0 ; What are the values of lambda at the intermediate states? ;------- From d38deb66321492676e178fe9efe4566f327d3eab Mon Sep 17 00:00:00 2001 From: Alexander Moriarty Date: Wed, 20 Sep 2023 16:32:26 +0100 Subject: [PATCH 33/49] Fix stage checking --- mdpow/restart.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/mdpow/restart.py b/mdpow/restart.py index 02d55f6e..d2ce82b9 100644 --- a/mdpow/restart.py +++ b/mdpow/restart.py @@ -132,8 +132,9 @@ def completed(self, stage): def start(self, stage): """Record that *stage* is starting.""" - if self.current is not None: - errmsg = "Cannot start stage %s because previously started stage %s " \ + if self.current is not None and self.current != stage: + errmsg = ( + "Cannot start stage %s because previously started stage %s " "has not been completed." % (stage, self.current) logger.error(errmsg) raise JournalSequenceError(errmsg) From 346c351882fab28583d5edae616a42c12be6912f Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Wed, 9 Oct 2024 18:31:15 -0700 Subject: [PATCH 34/49] replace scipy.integrate.simps with simpson (#282) * replace scipy.integrate.simps with simpson and drop use of even="last" * update tests (values for TI change) * bump scipy >= 1.11.0 Since 1.11.0, Cartwright's approach (eve="simpson") is the default for Simpson integration, see https://docs.scipy.org/doc/scipy-1.11.0/reference/generated/scipy.integrate.simpson.html * drop Python 3.8 (scipy 1.11 only supported in 3.9+) --- .github/workflows/ci.yaml | 9 +++------ CHANGES | 9 ++++++--- devtools/conda-envs/test_env.yaml | 4 ++-- mdpow/equil.py | 5 ++--- mdpow/fep.py | 18 ++++++++++++++---- mdpow/tests/test_analysis.py | 10 ++++++++-- setup.py | 3 +-- 7 files changed, 36 insertions(+), 22 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 54830999..ec0873e6 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -34,9 +34,6 @@ jobs: python-version: ["3.10"] gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1"] include: - - os: ubuntu-latest - python-version: "3.8" - gromacs-version: "2023.1" - os: ubuntu-latest python-version: "3.9" gromacs-version: "2023.1" @@ -49,10 +46,10 @@ jobs: steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - name: mamba environment and package installation - uses: mamba-org/setup-micromamba@v1 + uses: mamba-org/setup-micromamba@v2 with: environment-file: devtools/conda-envs/test_env.yaml condarc: | @@ -93,7 +90,7 @@ jobs: pytest -v --durations=20 --cov=mdpow --cov-report=xml --color=yes ./mdpow/tests - name: Codecov - uses: codecov/codecov-action@v3 + uses: codecov/codecov-action@v4 with: token: ${{ secrets.CODECOV_TOKEN }} name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} diff --git a/CHANGES b/CHANGES index ce289198..e05aa0ff 100644 --- a/CHANGES +++ b/CHANGES @@ -5,14 +5,17 @@ CHANGES for MDPOW Add summary of changes for each release. Use ISO 8061 dates. Reference GitHub issues numbers and PR numbers. -2023-??-?? 0.9.0 +2024-??-?? 0.9.0 cadeduckworth, orbeckst, VOD555, a-ws-m Changes +* change in TI implementation in fep.Gsolv.analysis(): scipy.integrate.simpson() + now always uses Cartwright's approach to compute the last interval instead of + the old `even="last"` behavior. This change **may lead to small numerical + differences in output** (#281) * added support for Python 3.10 (#202) -* dropped testing on Python 3.6 (PR #220, #202) -* dropped testing on Python 3.7 (minimally supported Python >= 3.8, #248) +* dropped testing/support for Python 3.8 (#281), 3.7 (#248). 3.6 (PR #220, #202) * support Gromacs 2022.4 and 2023.1 (#256) * use pymbar >= 4 and alchemlyb >= 2 (#246) * for ensemble.EnsembleAnalysis._single_frame() diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index c283e3e4..4af7a7ad 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -6,7 +6,7 @@ dependencies: - python - six - numpy -- scipy +- scipy >=1.11.0 - matplotlib-base - pandas - scikit-learn @@ -22,7 +22,7 @@ dependencies: - cairosvg - pypdf - # Testing +# Testing - pytest - pytest-pep8 - pytest-cov diff --git a/mdpow/equil.py b/mdpow/equil.py index 29213ae3..82a806e2 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -535,9 +535,8 @@ def _MD(self, protocol, **kwargs): kwargs["top"] = self.files.topology kwargs["includes"] = asiterable(kwargs.pop("includes", [])) + self.dirs.includes kwargs["ndx"] = self.files.ndx - kwargs[ - "mainselection" - ] = None # important for SD (use custom mdp and ndx!, gromacs.setup._MD) + # important for SD (use custom mdp and ndx!, gromacs.setup._MD): + kwargs["mainselection"] = None self._checknotempty(kwargs["struct"], "struct") if not os.path.exists(kwargs["struct"]): # struct is not reliable as it depends on qscript so now we just try everything... diff --git a/mdpow/fep.py b/mdpow/fep.py index 71c75627..b3b14d00 100644 --- a/mdpow/fep.py +++ b/mdpow/fep.py @@ -1020,7 +1020,7 @@ def analyze(self, force=False, stride=None, autosave=True, ncorrel=25000): The dV/dlambda graphs are integrated with the composite Simpson's rule (and if the number of datapoints are even, the first interval is - evaluated with the trapezoidal rule); see :func:`scipy.integrate.simps` + evaluated with the trapezoidal rule); see :func:`scipy.integrate.simpson` for details). Note that this implementation of Simpson's rule does not require equidistant spacing on the lambda axis. @@ -1081,6 +1081,14 @@ def analyze(self, force=False, stride=None, autosave=True, ncorrel=25000): Diego 2002 .. _p526: http://books.google.co.uk/books?id=XmyO2oRUg0cC&pg=PA526 + + .. versionchanged:: 0.9.0 + Change in how the Simpson's rule integration algorithm (namely, + :func:`scipy.integrate.simpson`) handles even number of intervals: + Previously, the old `even="last"` was used but since scipy 1.11.0 + Cartwright's approach is used. This change **leads to numerically + slightly different results** between MDPOW 0.9.0 and earlier + versions. """ stride = stride or self.stride logger.info("Analysis stride is %s.", stride) @@ -1137,9 +1145,11 @@ def analyze(self, force=False, stride=None, autosave=True, ncorrel=25000): "tcorrel": tc, } # Combined Simpson rule integration: - # even="last" because dV/dl is smoother at the beginning so using trapezoidal - # integration there makes less of an error (one hopes...) - a = scipy.integrate.simps(Y, x=lambdas, even="last") + # Used to have 'even="last"' because dV/dl is smoother at the beginning so + # using trapezoidal integration there makes less of an error (one hopes...) + # but recent versions of scipy (eg 1.14) always use Cartwright's approach + # for the last interval and "even" is not a kwarg anymore. + a = scipy.integrate.simpson(Y, x=lambdas) da = numkit.integration.simps_error(DY, x=lambdas, even="last") self.results.DeltaA[component] = QuantityWithError(a, da) GibbsFreeEnergy += self.results.DeltaA[ diff --git a/mdpow/tests/test_analysis.py b/mdpow/tests/test_analysis.py index d4b21e22..af8421d6 100644 --- a/mdpow/tests/test_analysis.py +++ b/mdpow/tests/test_analysis.py @@ -84,9 +84,13 @@ def assert_DeltaA(G): # original values are only reproduced to 5 decimals, see PR #166" # - June 2023: in CI, >= 3.8 results differ from reference values (although # locally no changes are obvious) after ~4 decimals for unknown reasons. + # - Oct 2024: change to scipy.integrate.simpson(): use Cartwright's approach + # instead of even="last": changes the mean (DeltaA: from -3.722 to now -3.643) DeltaA = G.results.DeltaA assert_array_almost_equal( - DeltaA.Gibbs.astuple(), (-3.7217472974883794, 2.3144288928034911), decimal=3 + DeltaA.Gibbs.astuple(), + (-3.6429995060434432, 2.3141470255028795), + decimal=3, ) assert_array_almost_equal( DeltaA.coulomb.astuple(), @@ -94,7 +98,9 @@ def assert_DeltaA(G): decimal=3, ) assert_array_almost_equal( - DeltaA.vdw.astuple(), (-4.6128782195215781, 2.1942144688960972), decimal=3 + DeltaA.vdw.astuple(), + (-4.691626010966514, 2.1940230979105584), + decimal=3, ) def test_convert_edr(self, fep_benzene_directory): diff --git a/setup.py b/setup.py index d6944529..2eeb6740 100644 --- a/setup.py +++ b/setup.py @@ -27,7 +27,6 @@ "Operating System :: MacOS :: MacOS X", "Programming Language :: Python", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", "Topic :: Scientific/Engineering :: Chemistry", @@ -60,7 +59,7 @@ }, install_requires=[ "numpy>=1.6", - "scipy", + "scipy>=1.11.0", "pyyaml", "GromacsWrapper>=0.5.1", "numkit", From 7247efd3bb08fac6f671fdcddda99bbb2108fda8 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 10:01:27 -0700 Subject: [PATCH 35/49] update versioneer fix #285 --- CHANGES | 1 + mdpow/__init__.py | 3 + mdpow/_version.py | 450 +++++++++------ versioneer.py | 1354 +++++++++++++++++++++++++++++---------------- 4 files changed, 1166 insertions(+), 642 deletions(-) diff --git a/CHANGES b/CHANGES index e05aa0ff..edef0a47 100644 --- a/CHANGES +++ b/CHANGES @@ -66,6 +66,7 @@ Fixes to explicitly make a copy DataFrame of the data for angle padding (#242) * fix rcoulomb in CHARMM energy minimization MDP template file (PR #210) * fix ensemble.EnsembleAnalysis.check_groups_from_common_ensemble (#212) +* updated versioneer (#285) 2022-01-03 0.8.0 diff --git a/mdpow/__init__.py b/mdpow/__init__.py index 371ec35f..64255ccf 100644 --- a/mdpow/__init__.py +++ b/mdpow/__init__.py @@ -52,3 +52,6 @@ def log_banner(logger): N_AVOGADRO = 6.02214179e23 #: Boltzmann's constant |kB| in kJ mol^-1 (`kB NIST value`_). kBOLTZ = 1.3806504e-23 * 1e-3 * N_AVOGADRO + +from . import _version +__version__ = _version.get_versions()['version'] diff --git a/mdpow/_version.py b/mdpow/_version.py index e5328388..46d14372 100644 --- a/mdpow/_version.py +++ b/mdpow/_version.py @@ -1,21 +1,26 @@ + # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag # feature). Distribution tarballs (built by setup.py sdist) and build # directories (produced by setup.py build) will contain a much shorter file # that just contains the computed version number. -# This file is released into the public domain. Generated by -# versioneer-0.18 (https://github.com/warner/python-versioneer) +# This file is released into the public domain. +# Generated by versioneer-0.29 +# https://github.com/python-versioneer/python-versioneer """Git implementation of _version.py.""" + import errno import os import re import subprocess import sys +from typing import Any, Callable, Dict, List, Optional, Tuple +import functools -def get_keywords(): +def get_keywords() -> Dict[str, str]: """Get the keywords needed to look up the version information.""" # these strings will be replaced by git during git-archive. # setup.py/versioneer.py will grep for the variable names, so they must @@ -31,8 +36,15 @@ def get_keywords(): class VersioneerConfig: """Container for Versioneer configuration parameters.""" + VCS: str + style: str + tag_prefix: str + parentdir_prefix: str + versionfile_source: str + verbose: bool + -def get_config(): +def get_config() -> VersioneerConfig: """Create, populate and return the VersioneerConfig() object.""" # these strings are filled in when 'setup.py versioneer' creates # _version.py @@ -50,41 +62,50 @@ class NotThisMethod(Exception): """Exception raised if a method is not valid for the current scenario.""" -LONG_VERSION_PY = {} -HANDLERS = {} +LONG_VERSION_PY: Dict[str, str] = {} +HANDLERS: Dict[str, Dict[str, Callable]] = {} -def register_vcs_handler(vcs, method): # decorator - """Decorator to mark a method as the handler for a particular VCS.""" - - def decorate(f): +def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator + """Create decorator to mark a method as the handler of a VCS.""" + def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" if vcs not in HANDLERS: HANDLERS[vcs] = {} HANDLERS[vcs][method] = f return f - return decorate -def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, env=None): +def run_command( + commands: List[str], + args: List[str], + cwd: Optional[str] = None, + verbose: bool = False, + hide_stderr: bool = False, + env: Optional[Dict[str, str]] = None, +) -> Tuple[Optional[str], Optional[int]]: """Call the given command(s).""" assert isinstance(commands, list) - p = None - for c in commands: + process = None + + popen_kwargs: Dict[str, Any] = {} + if sys.platform == "win32": + # This hides the console window if pythonw.exe is used + startupinfo = subprocess.STARTUPINFO() + startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW + popen_kwargs["startupinfo"] = startupinfo + + for command in commands: try: - dispcmd = str([c] + args) + dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git - p = subprocess.Popen( - [c] + args, - cwd=cwd, - env=env, - stdout=subprocess.PIPE, - stderr=(subprocess.PIPE if hide_stderr else None), - ) + process = subprocess.Popen([command] + args, cwd=cwd, env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr + else None), **popen_kwargs) break - except EnvironmentError: - e = sys.exc_info()[1] + except OSError as e: if e.errno == errno.ENOENT: continue if verbose: @@ -95,18 +116,20 @@ def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, env= if verbose: print("unable to find command, tried %s" % (commands,)) return None, None - stdout = p.communicate()[0].strip() - if sys.version_info[0] >= 3: - stdout = stdout.decode() - if p.returncode != 0: + stdout = process.communicate()[0].strip().decode() + if process.returncode != 0: if verbose: print("unable to run %s (error)" % dispcmd) print("stdout was %s" % stdout) - return None, p.returncode - return stdout, p.returncode + return None, process.returncode + return stdout, process.returncode -def versions_from_parentdir(parentdir_prefix, root, verbose): +def versions_from_parentdir( + parentdir_prefix: str, + root: str, + verbose: bool, +) -> Dict[str, Any]: """Try to determine the version from the parent directory name. Source tarballs conventionally unpack into a directory that includes both @@ -115,64 +138,64 @@ def versions_from_parentdir(parentdir_prefix, root, verbose): """ rootdirs = [] - for i in range(3): + for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): - return { - "version": dirname[len(parentdir_prefix) :], - "full-revisionid": None, - "dirty": False, - "error": None, - "date": None, - } - else: - rootdirs.append(root) - root = os.path.dirname(root) # up a level + return {"version": dirname[len(parentdir_prefix):], + "full-revisionid": None, + "dirty": False, "error": None, "date": None} + rootdirs.append(root) + root = os.path.dirname(root) # up a level if verbose: - print( - "Tried directories %s but none started with prefix %s" - % (str(rootdirs), parentdir_prefix) - ) + print("Tried directories %s but none started with prefix %s" % + (str(rootdirs), parentdir_prefix)) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") @register_vcs_handler("git", "get_keywords") -def git_get_keywords(versionfile_abs): +def git_get_keywords(versionfile_abs: str) -> Dict[str, str]: """Extract version information from the given file.""" # the code embedded in _version.py can just fetch the value of these # keywords. When used from setup.py, we don't want to import _version.py, # so we do it with a regexp instead. This function is not used from # _version.py. - keywords = {} + keywords: Dict[str, str] = {} try: - f = open(versionfile_abs, "r") - for line in f.readlines(): - if line.strip().startswith("git_refnames ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["refnames"] = mo.group(1) - if line.strip().startswith("git_full ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["full"] = mo.group(1) - if line.strip().startswith("git_date ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["date"] = mo.group(1) - f.close() - except EnvironmentError: + with open(versionfile_abs, "r") as fobj: + for line in fobj: + if line.strip().startswith("git_refnames ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["refnames"] = mo.group(1) + if line.strip().startswith("git_full ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["full"] = mo.group(1) + if line.strip().startswith("git_date ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["date"] = mo.group(1) + except OSError: pass return keywords @register_vcs_handler("git", "keywords") -def git_versions_from_keywords(keywords, tag_prefix, verbose): +def git_versions_from_keywords( + keywords: Dict[str, str], + tag_prefix: str, + verbose: bool, +) -> Dict[str, Any]: """Get version information from git keywords.""" - if not keywords: - raise NotThisMethod("no keywords at all, weird") + if "refnames" not in keywords: + raise NotThisMethod("Short version file found") date = keywords.get("date") if date is not None: + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 # -like" string, which we must then edit to make compliant), because @@ -185,11 +208,11 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): if verbose: print("keywords are unexpanded, not using") raise NotThisMethod("unexpanded keywords, not a git-archive tarball") - refs = set([r.strip() for r in refnames.strip("()").split(",")]) + refs = {r.strip() for r in refnames.strip("()").split(",")} # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " - tags = set([r[len(TAG) :] for r in refs if r.startswith(TAG)]) + tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %d @@ -198,7 +221,7 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". - tags = set([r for r in refs if re.search(r"\d", r)]) + tags = {r for r in refs if re.search(r'\d', r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: @@ -206,30 +229,33 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): for ref in sorted(tags): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): - r = ref[len(tag_prefix) :] + r = ref[len(tag_prefix):] + # Filter out refs that exactly match prefix or that don't start + # with a number once the prefix is stripped (mostly a concern + # when prefix is '') + if not re.match(r'\d', r): + continue if verbose: print("picking %s" % r) - return { - "version": r, - "full-revisionid": keywords["full"].strip(), - "dirty": False, - "error": None, - "date": date, - } + return {"version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": None, + "date": date} # no suitable tags, so version is "0+unknown", but full hex is still there if verbose: print("no suitable tags, using unknown + full revision id") - return { - "version": "0+unknown", - "full-revisionid": keywords["full"].strip(), - "dirty": False, - "error": "no suitable tags", - "date": None, - } + return {"version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": "no suitable tags", "date": None} @register_vcs_handler("git", "pieces_from_vcs") -def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): +def git_pieces_from_vcs( + tag_prefix: str, + root: str, + verbose: bool, + runner: Callable = run_command +) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. This only gets called if the git-archive 'subst' keywords were *not* @@ -240,7 +266,15 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] - out, rc = run_command(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=True) + # GIT_DIR can interfere with correct operation of Versioneer. + # It may be intended to be passed to the Versioneer-versioned project, + # but that should not change where we get our version from. + env = os.environ.copy() + env.pop("GIT_DIR", None) + runner = functools.partial(runner, env=env) + + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, + hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %s not under git control" % root) @@ -248,33 +282,57 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) - describe_out, rc = run_command( - GITS, - [ - "describe", - "--tags", - "--dirty", - "--always", - "--long", - "--match", - "%s*" % tag_prefix, - ], - cwd=root, - ) + describe_out, rc = runner(GITS, [ + "describe", "--tags", "--dirty", "--always", "--long", + "--match", f"{tag_prefix}[[:digit:]]*" + ], cwd=root) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") describe_out = describe_out.strip() - full_out, rc = run_command(GITS, ["rev-parse", "HEAD"], cwd=root) + full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) if full_out is None: raise NotThisMethod("'git rev-parse' failed") full_out = full_out.strip() - pieces = {} + pieces: Dict[str, Any] = {} pieces["long"] = full_out pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], + cwd=root) + # --abbrev-ref was added in git-1.6.3 + if rc != 0 or branch_name is None: + raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") + branch_name = branch_name.strip() + + if branch_name == "HEAD": + # If we aren't exactly on a branch, pick a branch which represents + # the current commit. If all else fails, we are on a branchless + # commit. + branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) + # --contains was added in git-1.5.4 + if rc != 0 or branches is None: + raise NotThisMethod("'git branch --contains' returned error") + branches = branches.split("\n") + + # Remove the first line if we're running detached + if "(" in branches[0]: + branches.pop(0) + + # Strip off the leading "* " from the list of branches. + branches = [branch[2:] for branch in branches] + if "master" in branches: + branch_name = "master" + elif not branches: + branch_name = None + else: + # Pick the first branch that is returned. Good or bad. + branch_name = branches[0] + + pieces["branch"] = branch_name + # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] # TAG might have hyphens. git_describe = describe_out @@ -283,16 +341,17 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: - git_describe = git_describe[: git_describe.rindex("-dirty")] + git_describe = git_describe[:git_describe.rindex("-dirty")] # now we have TAG-NUM-gHEX or HEX if "-" in git_describe: # TAG-NUM-gHEX - mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", git_describe) + mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) if not mo: - # unparseable. Maybe git-describe is misbehaving? - pieces["error"] = "unable to parse git-describe output: '%s'" % describe_out + # unparsable. Maybe git-describe is misbehaving? + pieces["error"] = ("unable to parse git-describe output: '%s'" + % describe_out) return pieces # tag @@ -301,12 +360,10 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) - pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( - full_tag, - tag_prefix, - ) + pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" + % (full_tag, tag_prefix)) return pieces - pieces["closest-tag"] = full_tag[len(tag_prefix) :] + pieces["closest-tag"] = full_tag[len(tag_prefix):] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) @@ -317,26 +374,27 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): else: # HEX: no tags pieces["closest-tag"] = None - count_out, rc = run_command(GITS, ["rev-list", "HEAD", "--count"], cwd=root) - pieces["distance"] = int(count_out) # total number of commits + out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) + pieces["distance"] = len(out.split()) # total number of commits # commit date: see ISO-8601 comment in git_versions_from_keywords() - date = run_command(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[ - 0 - ].strip() + date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip() + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) return pieces -def plus_or_dot(pieces): +def plus_or_dot(pieces: Dict[str, Any]) -> str: """Return a + if we don't already have one, else return a .""" if "+" in pieces.get("closest-tag", ""): return "." return "+" -def render_pep440(pieces): +def render_pep440(pieces: Dict[str, Any]) -> str: """Build up version string, with post-release "local version identifier". Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you @@ -354,29 +412,78 @@ def render_pep440(pieces): rendered += ".dirty" else: # exception #1 - rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) + rendered = "0+untagged.%d.g%s" % (pieces["distance"], + pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered -def render_pep440_pre(pieces): - """TAG[.post.devDISTANCE] -- No -dirty. +def render_pep440_branch(pieces: Dict[str, Any]) -> str: + """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . + + The ".dev0" means not master branch. Note that .dev0 sorts backwards + (a feature branch will appear "older" than the master branch). Exceptions: - 1: no tags. 0.post.devDISTANCE + 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0" + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+untagged.%d.g%s" % (pieces["distance"], + pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def pep440_split_post(ver: str) -> Tuple[str, Optional[int]]: + """Split pep440 version string at the post-release segment. + + Returns the release segments before the post-release and the + post-release version number (or -1 if no post-release segment is present). + """ + vc = str.split(ver, ".post") + return vc[0], int(vc[1] or 0) if len(vc) == 2 else None + + +def render_pep440_pre(pieces: Dict[str, Any]) -> str: + """TAG[.postN.devDISTANCE] -- No -dirty. + + Exceptions: + 1: no tags. 0.post0.devDISTANCE + """ + if pieces["closest-tag"]: if pieces["distance"]: - rendered += ".post.dev%d" % pieces["distance"] + # update the post release segment + tag_version, post_version = pep440_split_post(pieces["closest-tag"]) + rendered = tag_version + if post_version is not None: + rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) + else: + rendered += ".post0.dev%d" % (pieces["distance"]) + else: + # no commits, use the tag as the version + rendered = pieces["closest-tag"] else: # exception #1 - rendered = "0.post.dev%d" % pieces["distance"] + rendered = "0.post0.dev%d" % pieces["distance"] return rendered -def render_pep440_post(pieces): +def render_pep440_post(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX] . The ".dev0" means dirty. Note that .dev0 sorts backwards @@ -403,12 +510,41 @@ def render_pep440_post(pieces): return rendered -def render_pep440_old(pieces): +def render_pep440_post_branch(pieces: Dict[str, Any]) -> str: + """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . + + The ".dev0" means not master branch. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_old(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]] . The ".dev0" means dirty. - Eexceptions: + Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: @@ -425,7 +561,7 @@ def render_pep440_old(pieces): return rendered -def render_git_describe(pieces): +def render_git_describe(pieces: Dict[str, Any]) -> str: """TAG[-DISTANCE-gHEX][-dirty]. Like 'git describe --tags --dirty --always'. @@ -445,7 +581,7 @@ def render_git_describe(pieces): return rendered -def render_git_describe_long(pieces): +def render_git_describe_long(pieces: Dict[str, Any]) -> str: """TAG-DISTANCE-gHEX[-dirty]. Like 'git describe --tags --dirty --always -long'. @@ -465,26 +601,28 @@ def render_git_describe_long(pieces): return rendered -def render(pieces, style): +def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: - return { - "version": "unknown", - "full-revisionid": pieces.get("long"), - "dirty": None, - "error": pieces["error"], - "date": None, - } + return {"version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None} if not style or style == "default": style = "pep440" # the default if style == "pep440": rendered = render_pep440(pieces) + elif style == "pep440-branch": + rendered = render_pep440_branch(pieces) elif style == "pep440-pre": rendered = render_pep440_pre(pieces) elif style == "pep440-post": rendered = render_pep440_post(pieces) + elif style == "pep440-post-branch": + rendered = render_pep440_post_branch(pieces) elif style == "pep440-old": rendered = render_pep440_old(pieces) elif style == "git-describe": @@ -494,16 +632,12 @@ def render(pieces, style): else: raise ValueError("unknown style '%s'" % style) - return { - "version": rendered, - "full-revisionid": pieces["long"], - "dirty": pieces["dirty"], - "error": None, - "date": pieces.get("date"), - } + return {"version": rendered, "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], "error": None, + "date": pieces.get("date")} -def get_versions(): +def get_versions() -> Dict[str, Any]: """Get version information or return default if unable to do so.""" # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have # __file__, we can work backwards from there to the root. Some @@ -514,7 +648,8 @@ def get_versions(): verbose = cfg.verbose try: - return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose) + return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, + verbose) except NotThisMethod: pass @@ -523,16 +658,13 @@ def get_versions(): # versionfile_source is the relative path from the top of the source # tree (where the .git directory might live) to this file. Invert # this to find the root from __file__. - for i in cfg.versionfile_source.split("/"): + for _ in cfg.versionfile_source.split('/'): root = os.path.dirname(root) except NameError: - return { - "version": "0+unknown", - "full-revisionid": None, - "dirty": None, - "error": "unable to find root of source tree", - "date": None, - } + return {"version": "0+unknown", "full-revisionid": None, + "dirty": None, + "error": "unable to find root of source tree", + "date": None} try: pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) @@ -546,10 +678,6 @@ def get_versions(): except NotThisMethod: pass - return { - "version": "0+unknown", - "full-revisionid": None, - "dirty": None, - "error": "unable to compute version", - "date": None, - } + return {"version": "0+unknown", "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", "date": None} diff --git a/versioneer.py b/versioneer.py index 2b545405..1e3753e6 100644 --- a/versioneer.py +++ b/versioneer.py @@ -1,4 +1,5 @@ -# Version: 0.18 + +# Version: 0.29 """The Versioneer - like a rocketeer, but for versions. @@ -6,18 +7,14 @@ ============== * like a rocketeer, but for versions! -* https://github.com/warner/python-versioneer +* https://github.com/python-versioneer/python-versioneer * Brian Warner -* License: Public Domain -* Compatible With: python2.6, 2.7, 3.2, 3.3, 3.4, 3.5, 3.6, and pypy -* [![Latest Version] -(https://pypip.in/version/versioneer/badge.svg?style=flat) -](https://pypi.python.org/pypi/versioneer/) -* [![Build Status] -(https://travis-ci.org/warner/python-versioneer.png?branch=master) -](https://travis-ci.org/warner/python-versioneer) - -This is a tool for managing a recorded version number in distutils-based +* License: Public Domain (Unlicense) +* Compatible with: Python 3.7, 3.8, 3.9, 3.10, 3.11 and pypy3 +* [![Latest Version][pypi-image]][pypi-url] +* [![Build Status][travis-image]][travis-url] + +This is a tool for managing a recorded version number in setuptools-based python projects. The goal is to remove the tedious and error-prone "update the embedded version string" step from your release process. Making a new release should be as easy as recording a new tag in your version-control @@ -26,9 +23,38 @@ ## Quick Install -* `pip install versioneer` to somewhere to your $PATH -* add a `[versioneer]` section to your setup.cfg (see below) -* run `versioneer install` in your source tree, commit the results +Versioneer provides two installation modes. The "classic" vendored mode installs +a copy of versioneer into your repository. The experimental build-time dependency mode +is intended to allow you to skip this step and simplify the process of upgrading. + +### Vendored mode + +* `pip install versioneer` to somewhere in your $PATH + * A [conda-forge recipe](https://github.com/conda-forge/versioneer-feedstock) is + available, so you can also use `conda install -c conda-forge versioneer` +* add a `[tool.versioneer]` section to your `pyproject.toml` or a + `[versioneer]` section to your `setup.cfg` (see [Install](INSTALL.md)) + * Note that you will need to add `tomli; python_version < "3.11"` to your + build-time dependencies if you use `pyproject.toml` +* run `versioneer install --vendor` in your source tree, commit the results +* verify version information with `python setup.py version` + +### Build-time dependency mode + +* `pip install versioneer` to somewhere in your $PATH + * A [conda-forge recipe](https://github.com/conda-forge/versioneer-feedstock) is + available, so you can also use `conda install -c conda-forge versioneer` +* add a `[tool.versioneer]` section to your `pyproject.toml` or a + `[versioneer]` section to your `setup.cfg` (see [Install](INSTALL.md)) +* add `versioneer` (with `[toml]` extra, if configuring in `pyproject.toml`) + to the `requires` key of the `build-system` table in `pyproject.toml`: + ```toml + [build-system] + requires = ["setuptools", "versioneer[toml]"] + build-backend = "setuptools.build_meta" + ``` +* run `versioneer install --no-vendor` in your source tree, commit the results +* verify version information with `python setup.py version` ## Version Identifiers @@ -60,7 +86,7 @@ for example `git describe --tags --dirty --always` reports things like "0.7-1-g574ab98-dirty" to indicate that the checkout is one revision past the 0.7 tag, has a unique revision id of "574ab98", and is "dirty" (it has -uncommitted changes. +uncommitted changes). The version identifier is used for multiple purposes: @@ -165,7 +191,7 @@ Some situations are known to cause problems for Versioneer. This details the most significant ones. More can be found on Github -[issues page](https://github.com/warner/python-versioneer/issues). +[issues page](https://github.com/python-versioneer/python-versioneer/issues). ### Subprojects @@ -179,7 +205,7 @@ `setup.cfg`, and `tox.ini`. Projects like these produce multiple PyPI distributions (and upload multiple independently-installable tarballs). * Source trees whose main purpose is to contain a C library, but which also - provide bindings to Python (and perhaps other langauges) in subdirectories. + provide bindings to Python (and perhaps other languages) in subdirectories. Versioneer will look for `.git` in parent directories, and most operations should get the right version string. However `pip` and `setuptools` have bugs @@ -193,9 +219,9 @@ Pip-8.1.1 is known to have this problem, but hopefully it will get fixed in some later version. -[Bug #38](https://github.com/warner/python-versioneer/issues/38) is tracking +[Bug #38](https://github.com/python-versioneer/python-versioneer/issues/38) is tracking this issue. The discussion in -[PR #61](https://github.com/warner/python-versioneer/pull/61) describes the +[PR #61](https://github.com/python-versioneer/python-versioneer/pull/61) describes the issue from the Versioneer side in more detail. [pip PR#3176](https://github.com/pypa/pip/pull/3176) and [pip PR#3615](https://github.com/pypa/pip/pull/3615) contain work to improve @@ -223,31 +249,20 @@ cause egg_info to be rebuilt (including `sdist`, `wheel`, and installing into a different virtualenv), so this can be surprising. -[Bug #83](https://github.com/warner/python-versioneer/issues/83) describes +[Bug #83](https://github.com/python-versioneer/python-versioneer/issues/83) describes this one, but upgrading to a newer version of setuptools should probably resolve it. -### Unicode version strings - -While Versioneer works (and is continually tested) with both Python 2 and -Python 3, it is not entirely consistent with bytes-vs-unicode distinctions. -Newer releases probably generate unicode version strings on py2. It's not -clear that this is wrong, but it may be surprising for applications when then -write these strings to a network connection or include them in bytes-oriented -APIs like cryptographic checksums. - -[Bug #71](https://github.com/warner/python-versioneer/issues/71) investigates -this question. - ## Updating Versioneer To upgrade your project to a new release of Versioneer, do the following: * install the new Versioneer (`pip install -U versioneer` or equivalent) -* edit `setup.cfg`, if necessary, to include any new configuration settings - indicated by the release notes. See [UPGRADING](./UPGRADING.md) for details. -* re-run `versioneer install` in your source tree, to replace +* edit `setup.cfg` and `pyproject.toml`, if necessary, + to include any new configuration settings indicated by the release notes. + See [UPGRADING](./UPGRADING.md) for details. +* re-run `versioneer install --[no-]vendor` in your source tree, to replace `SRC/_version.py` * commit any changed files @@ -264,36 +279,70 @@ direction and include code from all supported VCS systems, reducing the number of intermediate scripts. +## Similar projects + +* [setuptools_scm](https://github.com/pypa/setuptools_scm/) - a non-vendored build-time + dependency +* [minver](https://github.com/jbweston/miniver) - a lightweight reimplementation of + versioneer +* [versioningit](https://github.com/jwodder/versioningit) - a PEP 518-based setuptools + plugin ## License To make Versioneer easier to embed, all its code is dedicated to the public domain. The `_version.py` that it creates is also in the public domain. -Specifically, both are released under the Creative Commons "Public Domain -Dedication" license (CC0-1.0), as described in -https://creativecommons.org/publicdomain/zero/1.0/ . +Specifically, both are released under the "Unlicense", as described in +https://unlicense.org/. -""" +[pypi-image]: https://img.shields.io/pypi/v/versioneer.svg +[pypi-url]: https://pypi.python.org/pypi/versioneer/ +[travis-image]: +https://img.shields.io/travis/com/python-versioneer/python-versioneer.svg +[travis-url]: https://travis-ci.com/github/python-versioneer/python-versioneer -from __future__ import print_function +""" +# pylint:disable=invalid-name,import-outside-toplevel,missing-function-docstring +# pylint:disable=missing-class-docstring,too-many-branches,too-many-statements +# pylint:disable=raise-missing-from,too-many-lines,too-many-locals,import-error +# pylint:disable=too-few-public-methods,redefined-outer-name,consider-using-with +# pylint:disable=attribute-defined-outside-init,too-many-arguments -try: - import configparser -except ImportError: - import ConfigParser as configparser +import configparser import errno import json import os import re import subprocess import sys +from pathlib import Path +from typing import Any, Callable, cast, Dict, List, Optional, Tuple, Union +from typing import NoReturn +import functools + +have_tomllib = True +if sys.version_info >= (3, 11): + import tomllib +else: + try: + import tomli as tomllib + except ImportError: + have_tomllib = False class VersioneerConfig: """Container for Versioneer configuration parameters.""" + VCS: str + style: str + tag_prefix: str + versionfile_source: str + versionfile_build: Optional[str] + parentdir_prefix: Optional[str] + verbose: Optional[bool] -def get_root(): + +def get_root() -> str: """Get the project root directory. We require that all commands are run from the project root, i.e. the @@ -301,20 +350,28 @@ def get_root(): """ root = os.path.realpath(os.path.abspath(os.getcwd())) setup_py = os.path.join(root, "setup.py") + pyproject_toml = os.path.join(root, "pyproject.toml") versioneer_py = os.path.join(root, "versioneer.py") - if not (os.path.exists(setup_py) or os.path.exists(versioneer_py)): + if not ( + os.path.exists(setup_py) + or os.path.exists(pyproject_toml) + or os.path.exists(versioneer_py) + ): # allow 'python path/to/setup.py COMMAND' root = os.path.dirname(os.path.realpath(os.path.abspath(sys.argv[0]))) setup_py = os.path.join(root, "setup.py") + pyproject_toml = os.path.join(root, "pyproject.toml") versioneer_py = os.path.join(root, "versioneer.py") - if not (os.path.exists(setup_py) or os.path.exists(versioneer_py)): - err = ( - "Versioneer was unable to run the project root directory. " - "Versioneer requires setup.py to be executed from " - "its immediate directory (like 'python setup.py COMMAND'), " - "or in a way that lets it use sys.argv[0] to find the root " - "(like 'python path/to/setup.py COMMAND')." - ) + if not ( + os.path.exists(setup_py) + or os.path.exists(pyproject_toml) + or os.path.exists(versioneer_py) + ): + err = ("Versioneer was unable to run the project root directory. " + "Versioneer requires setup.py to be executed from " + "its immediate directory (like 'python setup.py COMMAND'), " + "or in a way that lets it use sys.argv[0] to find the root " + "(like 'python path/to/setup.py COMMAND').") raise VersioneerBadRootError(err) try: # Certain runtime workflows (setup.py install/develop in a setuptools @@ -323,46 +380,62 @@ def get_root(): # module-import table will cache the first one. So we can't use # os.path.dirname(__file__), as that will find whichever # versioneer.py was first imported, even in later projects. - me = os.path.realpath(os.path.abspath(__file__)) - me_dir = os.path.normcase(os.path.splitext(me)[0]) + my_path = os.path.realpath(os.path.abspath(__file__)) + me_dir = os.path.normcase(os.path.splitext(my_path)[0]) vsr_dir = os.path.normcase(os.path.splitext(versioneer_py)[0]) - if me_dir != vsr_dir: - print( - "Warning: build in %s is using versioneer.py from %s" - % (os.path.dirname(me), versioneer_py) - ) + if me_dir != vsr_dir and "VERSIONEER_PEP518" not in globals(): + print("Warning: build in %s is using versioneer.py from %s" + % (os.path.dirname(my_path), versioneer_py)) except NameError: pass return root -def get_config_from_root(root): +def get_config_from_root(root: str) -> VersioneerConfig: """Read the project setup.cfg file to determine Versioneer config.""" - # This might raise EnvironmentError (if setup.cfg is missing), or + # This might raise OSError (if setup.cfg is missing), or # configparser.NoSectionError (if it lacks a [versioneer] section), or # configparser.NoOptionError (if it lacks "VCS="). See the docstring at # the top of versioneer.py for instructions on writing your setup.cfg . - setup_cfg = os.path.join(root, "setup.cfg") - parser = configparser.SafeConfigParser() - with open(setup_cfg, "r") as f: - parser.readfp(f) - VCS = parser.get("versioneer", "VCS") # mandatory - - def get(parser, name): - if parser.has_option("versioneer", name): - return parser.get("versioneer", name) - return None + root_pth = Path(root) + pyproject_toml = root_pth / "pyproject.toml" + setup_cfg = root_pth / "setup.cfg" + section: Union[Dict[str, Any], configparser.SectionProxy, None] = None + if pyproject_toml.exists() and have_tomllib: + try: + with open(pyproject_toml, 'rb') as fobj: + pp = tomllib.load(fobj) + section = pp['tool']['versioneer'] + except (tomllib.TOMLDecodeError, KeyError) as e: + print(f"Failed to load config from {pyproject_toml}: {e}") + print("Try to load it from setup.cfg") + if not section: + parser = configparser.ConfigParser() + with open(setup_cfg) as cfg_file: + parser.read_file(cfg_file) + parser.get("versioneer", "VCS") # raise error if missing + + section = parser["versioneer"] + + # `cast`` really shouldn't be used, but its simplest for the + # common VersioneerConfig users at the moment. We verify against + # `None` values elsewhere where it matters cfg = VersioneerConfig() - cfg.VCS = VCS - cfg.style = get(parser, "style") or "" - cfg.versionfile_source = get(parser, "versionfile_source") - cfg.versionfile_build = get(parser, "versionfile_build") - cfg.tag_prefix = get(parser, "tag_prefix") - if cfg.tag_prefix in ("''", '""'): + cfg.VCS = section['VCS'] + cfg.style = section.get("style", "") + cfg.versionfile_source = cast(str, section.get("versionfile_source")) + cfg.versionfile_build = section.get("versionfile_build") + cfg.tag_prefix = cast(str, section.get("tag_prefix")) + if cfg.tag_prefix in ("''", '""', None): cfg.tag_prefix = "" - cfg.parentdir_prefix = get(parser, "parentdir_prefix") - cfg.verbose = get(parser, "verbose") + cfg.parentdir_prefix = section.get("parentdir_prefix") + if isinstance(section, configparser.SectionProxy): + # Make sure configparser translates to bool + cfg.verbose = section.getboolean("verbose") + else: + cfg.verbose = section.get("verbose") + return cfg @@ -371,41 +444,48 @@ class NotThisMethod(Exception): # these dictionaries contain VCS-specific tools -LONG_VERSION_PY = {} -HANDLERS = {} +LONG_VERSION_PY: Dict[str, str] = {} +HANDLERS: Dict[str, Dict[str, Callable]] = {} -def register_vcs_handler(vcs, method): # decorator - """Decorator to mark a method as the handler for a particular VCS.""" - - def decorate(f): +def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator + """Create decorator to mark a method as the handler of a VCS.""" + def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" - if vcs not in HANDLERS: - HANDLERS[vcs] = {} - HANDLERS[vcs][method] = f + HANDLERS.setdefault(vcs, {})[method] = f return f - return decorate -def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, env=None): +def run_command( + commands: List[str], + args: List[str], + cwd: Optional[str] = None, + verbose: bool = False, + hide_stderr: bool = False, + env: Optional[Dict[str, str]] = None, +) -> Tuple[Optional[str], Optional[int]]: """Call the given command(s).""" assert isinstance(commands, list) - p = None - for c in commands: + process = None + + popen_kwargs: Dict[str, Any] = {} + if sys.platform == "win32": + # This hides the console window if pythonw.exe is used + startupinfo = subprocess.STARTUPINFO() + startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW + popen_kwargs["startupinfo"] = startupinfo + + for command in commands: try: - dispcmd = str([c] + args) + dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git - p = subprocess.Popen( - [c] + args, - cwd=cwd, - env=env, - stdout=subprocess.PIPE, - stderr=(subprocess.PIPE if hide_stderr else None), - ) + process = subprocess.Popen([command] + args, cwd=cwd, env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr + else None), **popen_kwargs) break - except EnvironmentError: - e = sys.exc_info()[1] + except OSError as e: if e.errno == errno.ENOENT: continue if verbose: @@ -416,28 +496,25 @@ def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, env= if verbose: print("unable to find command, tried %s" % (commands,)) return None, None - stdout = p.communicate()[0].strip() - if sys.version_info[0] >= 3: - stdout = stdout.decode() - if p.returncode != 0: + stdout = process.communicate()[0].strip().decode() + if process.returncode != 0: if verbose: print("unable to run %s (error)" % dispcmd) print("stdout was %s" % stdout) - return None, p.returncode - return stdout, p.returncode + return None, process.returncode + return stdout, process.returncode -LONG_VERSION_PY[ - "git" -] = ''' +LONG_VERSION_PY['git'] = r''' # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag # feature). Distribution tarballs (built by setup.py sdist) and build # directories (produced by setup.py build) will contain a much shorter file # that just contains the computed version number. -# This file is released into the public domain. Generated by -# versioneer-0.18 (https://github.com/warner/python-versioneer) +# This file is released into the public domain. +# Generated by versioneer-0.29 +# https://github.com/python-versioneer/python-versioneer """Git implementation of _version.py.""" @@ -446,9 +523,11 @@ def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, env= import re import subprocess import sys +from typing import Any, Callable, Dict, List, Optional, Tuple +import functools -def get_keywords(): +def get_keywords() -> Dict[str, str]: """Get the keywords needed to look up the version information.""" # these strings will be replaced by git during git-archive. # setup.py/versioneer.py will grep for the variable names, so they must @@ -464,8 +543,15 @@ def get_keywords(): class VersioneerConfig: """Container for Versioneer configuration parameters.""" + VCS: str + style: str + tag_prefix: str + parentdir_prefix: str + versionfile_source: str + verbose: bool + -def get_config(): +def get_config() -> VersioneerConfig: """Create, populate and return the VersioneerConfig() object.""" # these strings are filled in when 'setup.py versioneer' creates # _version.py @@ -483,13 +569,13 @@ class NotThisMethod(Exception): """Exception raised if a method is not valid for the current scenario.""" -LONG_VERSION_PY = {} -HANDLERS = {} +LONG_VERSION_PY: Dict[str, str] = {} +HANDLERS: Dict[str, Dict[str, Callable]] = {} -def register_vcs_handler(vcs, method): # decorator - """Decorator to mark a method as the handler for a particular VCS.""" - def decorate(f): +def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator + """Create decorator to mark a method as the handler of a VCS.""" + def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" if vcs not in HANDLERS: HANDLERS[vcs] = {} @@ -498,22 +584,35 @@ def decorate(f): return decorate -def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, - env=None): +def run_command( + commands: List[str], + args: List[str], + cwd: Optional[str] = None, + verbose: bool = False, + hide_stderr: bool = False, + env: Optional[Dict[str, str]] = None, +) -> Tuple[Optional[str], Optional[int]]: """Call the given command(s).""" assert isinstance(commands, list) - p = None - for c in commands: + process = None + + popen_kwargs: Dict[str, Any] = {} + if sys.platform == "win32": + # This hides the console window if pythonw.exe is used + startupinfo = subprocess.STARTUPINFO() + startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW + popen_kwargs["startupinfo"] = startupinfo + + for command in commands: try: - dispcmd = str([c] + args) + dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git - p = subprocess.Popen([c] + args, cwd=cwd, env=env, - stdout=subprocess.PIPE, - stderr=(subprocess.PIPE if hide_stderr - else None)) + process = subprocess.Popen([command] + args, cwd=cwd, env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr + else None), **popen_kwargs) break - except EnvironmentError: - e = sys.exc_info()[1] + except OSError as e: if e.errno == errno.ENOENT: continue if verbose: @@ -524,18 +623,20 @@ def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, if verbose: print("unable to find command, tried %%s" %% (commands,)) return None, None - stdout = p.communicate()[0].strip() - if sys.version_info[0] >= 3: - stdout = stdout.decode() - if p.returncode != 0: + stdout = process.communicate()[0].strip().decode() + if process.returncode != 0: if verbose: print("unable to run %%s (error)" %% dispcmd) print("stdout was %%s" %% stdout) - return None, p.returncode - return stdout, p.returncode + return None, process.returncode + return stdout, process.returncode -def versions_from_parentdir(parentdir_prefix, root, verbose): +def versions_from_parentdir( + parentdir_prefix: str, + root: str, + verbose: bool, +) -> Dict[str, Any]: """Try to determine the version from the parent directory name. Source tarballs conventionally unpack into a directory that includes both @@ -544,15 +645,14 @@ def versions_from_parentdir(parentdir_prefix, root, verbose): """ rootdirs = [] - for i in range(3): + for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): return {"version": dirname[len(parentdir_prefix):], "full-revisionid": None, "dirty": False, "error": None, "date": None} - else: - rootdirs.append(root) - root = os.path.dirname(root) # up a level + rootdirs.append(root) + root = os.path.dirname(root) # up a level if verbose: print("Tried directories %%s but none started with prefix %%s" %% @@ -561,41 +661,48 @@ def versions_from_parentdir(parentdir_prefix, root, verbose): @register_vcs_handler("git", "get_keywords") -def git_get_keywords(versionfile_abs): +def git_get_keywords(versionfile_abs: str) -> Dict[str, str]: """Extract version information from the given file.""" # the code embedded in _version.py can just fetch the value of these # keywords. When used from setup.py, we don't want to import _version.py, # so we do it with a regexp instead. This function is not used from # _version.py. - keywords = {} + keywords: Dict[str, str] = {} try: - f = open(versionfile_abs, "r") - for line in f.readlines(): - if line.strip().startswith("git_refnames ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["refnames"] = mo.group(1) - if line.strip().startswith("git_full ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["full"] = mo.group(1) - if line.strip().startswith("git_date ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["date"] = mo.group(1) - f.close() - except EnvironmentError: + with open(versionfile_abs, "r") as fobj: + for line in fobj: + if line.strip().startswith("git_refnames ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["refnames"] = mo.group(1) + if line.strip().startswith("git_full ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["full"] = mo.group(1) + if line.strip().startswith("git_date ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["date"] = mo.group(1) + except OSError: pass return keywords @register_vcs_handler("git", "keywords") -def git_versions_from_keywords(keywords, tag_prefix, verbose): +def git_versions_from_keywords( + keywords: Dict[str, str], + tag_prefix: str, + verbose: bool, +) -> Dict[str, Any]: """Get version information from git keywords.""" - if not keywords: - raise NotThisMethod("no keywords at all, weird") + if "refnames" not in keywords: + raise NotThisMethod("Short version file found") date = keywords.get("date") if date is not None: + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + # git-2.2.0 added "%%cI", which expands to an ISO-8601 -compliant # datestamp. However we prefer "%%ci" (which expands to an "ISO-8601 # -like" string, which we must then edit to make compliant), because @@ -608,11 +715,11 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): if verbose: print("keywords are unexpanded, not using") raise NotThisMethod("unexpanded keywords, not a git-archive tarball") - refs = set([r.strip() for r in refnames.strip("()").split(",")]) + refs = {r.strip() for r in refnames.strip("()").split(",")} # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " - tags = set([r[len(TAG):] for r in refs if r.startswith(TAG)]) + tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %%d @@ -621,7 +728,7 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". - tags = set([r for r in refs if re.search(r'\d', r)]) + tags = {r for r in refs if re.search(r'\d', r)} if verbose: print("discarding '%%s', no digits" %% ",".join(refs - tags)) if verbose: @@ -630,6 +737,11 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): r = ref[len(tag_prefix):] + # Filter out refs that exactly match prefix or that don't start + # with a number once the prefix is stripped (mostly a concern + # when prefix is '') + if not re.match(r'\d', r): + continue if verbose: print("picking %%s" %% r) return {"version": r, @@ -645,7 +757,12 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): @register_vcs_handler("git", "pieces_from_vcs") -def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): +def git_pieces_from_vcs( + tag_prefix: str, + root: str, + verbose: bool, + runner: Callable = run_command +) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. This only gets called if the git-archive 'subst' keywords were *not* @@ -656,8 +773,15 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] - out, rc = run_command(GITS, ["rev-parse", "--git-dir"], cwd=root, - hide_stderr=True) + # GIT_DIR can interfere with correct operation of Versioneer. + # It may be intended to be passed to the Versioneer-versioned project, + # but that should not change where we get our version from. + env = os.environ.copy() + env.pop("GIT_DIR", None) + runner = functools.partial(runner, env=env) + + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, + hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %%s not under git control" %% root) @@ -665,24 +789,57 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) - describe_out, rc = run_command(GITS, ["describe", "--tags", "--dirty", - "--always", "--long", - "--match", "%%s*" %% tag_prefix], - cwd=root) + describe_out, rc = runner(GITS, [ + "describe", "--tags", "--dirty", "--always", "--long", + "--match", f"{tag_prefix}[[:digit:]]*" + ], cwd=root) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") describe_out = describe_out.strip() - full_out, rc = run_command(GITS, ["rev-parse", "HEAD"], cwd=root) + full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) if full_out is None: raise NotThisMethod("'git rev-parse' failed") full_out = full_out.strip() - pieces = {} + pieces: Dict[str, Any] = {} pieces["long"] = full_out pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], + cwd=root) + # --abbrev-ref was added in git-1.6.3 + if rc != 0 or branch_name is None: + raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") + branch_name = branch_name.strip() + + if branch_name == "HEAD": + # If we aren't exactly on a branch, pick a branch which represents + # the current commit. If all else fails, we are on a branchless + # commit. + branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) + # --contains was added in git-1.5.4 + if rc != 0 or branches is None: + raise NotThisMethod("'git branch --contains' returned error") + branches = branches.split("\n") + + # Remove the first line if we're running detached + if "(" in branches[0]: + branches.pop(0) + + # Strip off the leading "* " from the list of branches. + branches = [branch[2:] for branch in branches] + if "master" in branches: + branch_name = "master" + elif not branches: + branch_name = None + else: + # Pick the first branch that is returned. Good or bad. + branch_name = branches[0] + + pieces["branch"] = branch_name + # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] # TAG might have hyphens. git_describe = describe_out @@ -699,7 +856,7 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): # TAG-NUM-gHEX mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) if not mo: - # unparseable. Maybe git-describe is misbehaving? + # unparsable. Maybe git-describe is misbehaving? pieces["error"] = ("unable to parse git-describe output: '%%s'" %% describe_out) return pieces @@ -724,26 +881,27 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): else: # HEX: no tags pieces["closest-tag"] = None - count_out, rc = run_command(GITS, ["rev-list", "HEAD", "--count"], - cwd=root) - pieces["distance"] = int(count_out) # total number of commits + out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) + pieces["distance"] = len(out.split()) # total number of commits # commit date: see ISO-8601 comment in git_versions_from_keywords() - date = run_command(GITS, ["show", "-s", "--format=%%ci", "HEAD"], - cwd=root)[0].strip() + date = runner(GITS, ["show", "-s", "--format=%%ci", "HEAD"], cwd=root)[0].strip() + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) return pieces -def plus_or_dot(pieces): +def plus_or_dot(pieces: Dict[str, Any]) -> str: """Return a + if we don't already have one, else return a .""" if "+" in pieces.get("closest-tag", ""): return "." return "+" -def render_pep440(pieces): +def render_pep440(pieces: Dict[str, Any]) -> str: """Build up version string, with post-release "local version identifier". Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you @@ -768,23 +926,71 @@ def render_pep440(pieces): return rendered -def render_pep440_pre(pieces): - """TAG[.post.devDISTANCE] -- No -dirty. +def render_pep440_branch(pieces: Dict[str, Any]) -> str: + """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . + + The ".dev0" means not master branch. Note that .dev0 sorts backwards + (a feature branch will appear "older" than the master branch). Exceptions: - 1: no tags. 0.post.devDISTANCE + 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "%%d.g%%s" %% (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0" + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+untagged.%%d.g%%s" %% (pieces["distance"], + pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def pep440_split_post(ver: str) -> Tuple[str, Optional[int]]: + """Split pep440 version string at the post-release segment. + + Returns the release segments before the post-release and the + post-release version number (or -1 if no post-release segment is present). + """ + vc = str.split(ver, ".post") + return vc[0], int(vc[1] or 0) if len(vc) == 2 else None + + +def render_pep440_pre(pieces: Dict[str, Any]) -> str: + """TAG[.postN.devDISTANCE] -- No -dirty. + + Exceptions: + 1: no tags. 0.post0.devDISTANCE + """ + if pieces["closest-tag"]: if pieces["distance"]: - rendered += ".post.dev%%d" %% pieces["distance"] + # update the post release segment + tag_version, post_version = pep440_split_post(pieces["closest-tag"]) + rendered = tag_version + if post_version is not None: + rendered += ".post%%d.dev%%d" %% (post_version + 1, pieces["distance"]) + else: + rendered += ".post0.dev%%d" %% (pieces["distance"]) + else: + # no commits, use the tag as the version + rendered = pieces["closest-tag"] else: # exception #1 - rendered = "0.post.dev%%d" %% pieces["distance"] + rendered = "0.post0.dev%%d" %% pieces["distance"] return rendered -def render_pep440_post(pieces): +def render_pep440_post(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX] . The ".dev0" means dirty. Note that .dev0 sorts backwards @@ -811,12 +1017,41 @@ def render_pep440_post(pieces): return rendered -def render_pep440_old(pieces): +def render_pep440_post_branch(pieces: Dict[str, Any]) -> str: + """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . + + The ".dev0" means not master branch. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%%d" %% pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%%s" %% pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0.post%%d" %% pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+g%%s" %% pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_old(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]] . The ".dev0" means dirty. - Eexceptions: + Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: @@ -833,7 +1068,7 @@ def render_pep440_old(pieces): return rendered -def render_git_describe(pieces): +def render_git_describe(pieces: Dict[str, Any]) -> str: """TAG[-DISTANCE-gHEX][-dirty]. Like 'git describe --tags --dirty --always'. @@ -853,7 +1088,7 @@ def render_git_describe(pieces): return rendered -def render_git_describe_long(pieces): +def render_git_describe_long(pieces: Dict[str, Any]) -> str: """TAG-DISTANCE-gHEX[-dirty]. Like 'git describe --tags --dirty --always -long'. @@ -873,7 +1108,7 @@ def render_git_describe_long(pieces): return rendered -def render(pieces, style): +def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: return {"version": "unknown", @@ -887,10 +1122,14 @@ def render(pieces, style): if style == "pep440": rendered = render_pep440(pieces) + elif style == "pep440-branch": + rendered = render_pep440_branch(pieces) elif style == "pep440-pre": rendered = render_pep440_pre(pieces) elif style == "pep440-post": rendered = render_pep440_post(pieces) + elif style == "pep440-post-branch": + rendered = render_pep440_post_branch(pieces) elif style == "pep440-old": rendered = render_pep440_old(pieces) elif style == "git-describe": @@ -905,7 +1144,7 @@ def render(pieces, style): "date": pieces.get("date")} -def get_versions(): +def get_versions() -> Dict[str, Any]: """Get version information or return default if unable to do so.""" # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have # __file__, we can work backwards from there to the root. Some @@ -926,7 +1165,7 @@ def get_versions(): # versionfile_source is the relative path from the top of the source # tree (where the .git directory might live) to this file. Invert # this to find the root from __file__. - for i in cfg.versionfile_source.split('/'): + for _ in cfg.versionfile_source.split('/'): root = os.path.dirname(root) except NameError: return {"version": "0+unknown", "full-revisionid": None, @@ -953,41 +1192,48 @@ def get_versions(): @register_vcs_handler("git", "get_keywords") -def git_get_keywords(versionfile_abs): +def git_get_keywords(versionfile_abs: str) -> Dict[str, str]: """Extract version information from the given file.""" # the code embedded in _version.py can just fetch the value of these # keywords. When used from setup.py, we don't want to import _version.py, # so we do it with a regexp instead. This function is not used from # _version.py. - keywords = {} + keywords: Dict[str, str] = {} try: - f = open(versionfile_abs, "r") - for line in f.readlines(): - if line.strip().startswith("git_refnames ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["refnames"] = mo.group(1) - if line.strip().startswith("git_full ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["full"] = mo.group(1) - if line.strip().startswith("git_date ="): - mo = re.search(r'=\s*"(.*)"', line) - if mo: - keywords["date"] = mo.group(1) - f.close() - except EnvironmentError: + with open(versionfile_abs, "r") as fobj: + for line in fobj: + if line.strip().startswith("git_refnames ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["refnames"] = mo.group(1) + if line.strip().startswith("git_full ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["full"] = mo.group(1) + if line.strip().startswith("git_date ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["date"] = mo.group(1) + except OSError: pass return keywords @register_vcs_handler("git", "keywords") -def git_versions_from_keywords(keywords, tag_prefix, verbose): +def git_versions_from_keywords( + keywords: Dict[str, str], + tag_prefix: str, + verbose: bool, +) -> Dict[str, Any]: """Get version information from git keywords.""" - if not keywords: - raise NotThisMethod("no keywords at all, weird") + if "refnames" not in keywords: + raise NotThisMethod("Short version file found") date = keywords.get("date") if date is not None: + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 # -like" string, which we must then edit to make compliant), because @@ -1000,11 +1246,11 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): if verbose: print("keywords are unexpanded, not using") raise NotThisMethod("unexpanded keywords, not a git-archive tarball") - refs = set([r.strip() for r in refnames.strip("()").split(",")]) + refs = {r.strip() for r in refnames.strip("()").split(",")} # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " - tags = set([r[len(TAG) :] for r in refs if r.startswith(TAG)]) + tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %d @@ -1013,7 +1259,7 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". - tags = set([r for r in refs if re.search(r"\d", r)]) + tags = {r for r in refs if re.search(r'\d', r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: @@ -1021,30 +1267,33 @@ def git_versions_from_keywords(keywords, tag_prefix, verbose): for ref in sorted(tags): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): - r = ref[len(tag_prefix) :] + r = ref[len(tag_prefix):] + # Filter out refs that exactly match prefix or that don't start + # with a number once the prefix is stripped (mostly a concern + # when prefix is '') + if not re.match(r'\d', r): + continue if verbose: print("picking %s" % r) - return { - "version": r, - "full-revisionid": keywords["full"].strip(), - "dirty": False, - "error": None, - "date": date, - } + return {"version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": None, + "date": date} # no suitable tags, so version is "0+unknown", but full hex is still there if verbose: print("no suitable tags, using unknown + full revision id") - return { - "version": "0+unknown", - "full-revisionid": keywords["full"].strip(), - "dirty": False, - "error": "no suitable tags", - "date": None, - } + return {"version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": "no suitable tags", "date": None} @register_vcs_handler("git", "pieces_from_vcs") -def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): +def git_pieces_from_vcs( + tag_prefix: str, + root: str, + verbose: bool, + runner: Callable = run_command +) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. This only gets called if the git-archive 'subst' keywords were *not* @@ -1055,7 +1304,15 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] - out, rc = run_command(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=True) + # GIT_DIR can interfere with correct operation of Versioneer. + # It may be intended to be passed to the Versioneer-versioned project, + # but that should not change where we get our version from. + env = os.environ.copy() + env.pop("GIT_DIR", None) + runner = functools.partial(runner, env=env) + + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, + hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %s not under git control" % root) @@ -1063,33 +1320,57 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) - describe_out, rc = run_command( - GITS, - [ - "describe", - "--tags", - "--dirty", - "--always", - "--long", - "--match", - "%s*" % tag_prefix, - ], - cwd=root, - ) + describe_out, rc = runner(GITS, [ + "describe", "--tags", "--dirty", "--always", "--long", + "--match", f"{tag_prefix}[[:digit:]]*" + ], cwd=root) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") describe_out = describe_out.strip() - full_out, rc = run_command(GITS, ["rev-parse", "HEAD"], cwd=root) + full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) if full_out is None: raise NotThisMethod("'git rev-parse' failed") full_out = full_out.strip() - pieces = {} + pieces: Dict[str, Any] = {} pieces["long"] = full_out pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], + cwd=root) + # --abbrev-ref was added in git-1.6.3 + if rc != 0 or branch_name is None: + raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") + branch_name = branch_name.strip() + + if branch_name == "HEAD": + # If we aren't exactly on a branch, pick a branch which represents + # the current commit. If all else fails, we are on a branchless + # commit. + branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) + # --contains was added in git-1.5.4 + if rc != 0 or branches is None: + raise NotThisMethod("'git branch --contains' returned error") + branches = branches.split("\n") + + # Remove the first line if we're running detached + if "(" in branches[0]: + branches.pop(0) + + # Strip off the leading "* " from the list of branches. + branches = [branch[2:] for branch in branches] + if "master" in branches: + branch_name = "master" + elif not branches: + branch_name = None + else: + # Pick the first branch that is returned. Good or bad. + branch_name = branches[0] + + pieces["branch"] = branch_name + # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] # TAG might have hyphens. git_describe = describe_out @@ -1098,16 +1379,17 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: - git_describe = git_describe[: git_describe.rindex("-dirty")] + git_describe = git_describe[:git_describe.rindex("-dirty")] # now we have TAG-NUM-gHEX or HEX if "-" in git_describe: # TAG-NUM-gHEX - mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", git_describe) + mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) if not mo: - # unparseable. Maybe git-describe is misbehaving? - pieces["error"] = "unable to parse git-describe output: '%s'" % describe_out + # unparsable. Maybe git-describe is misbehaving? + pieces["error"] = ("unable to parse git-describe output: '%s'" + % describe_out) return pieces # tag @@ -1116,12 +1398,10 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) - pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( - full_tag, - tag_prefix, - ) + pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" + % (full_tag, tag_prefix)) return pieces - pieces["closest-tag"] = full_tag[len(tag_prefix) :] + pieces["closest-tag"] = full_tag[len(tag_prefix):] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) @@ -1132,19 +1412,20 @@ def git_pieces_from_vcs(tag_prefix, root, verbose, run_command=run_command): else: # HEX: no tags pieces["closest-tag"] = None - count_out, rc = run_command(GITS, ["rev-list", "HEAD", "--count"], cwd=root) - pieces["distance"] = int(count_out) # total number of commits + out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) + pieces["distance"] = len(out.split()) # total number of commits # commit date: see ISO-8601 comment in git_versions_from_keywords() - date = run_command(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[ - 0 - ].strip() + date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip() + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) return pieces -def do_vcs_install(manifest_in, versionfile_source, ipy): +def do_vcs_install(versionfile_source: str, ipy: Optional[str]) -> None: """Git-specific installation logic for Versioneer. For Git, this means creating/changing .gitattributes to mark _version.py @@ -1153,36 +1434,40 @@ def do_vcs_install(manifest_in, versionfile_source, ipy): GITS = ["git"] if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] - files = [manifest_in, versionfile_source] + files = [versionfile_source] if ipy: files.append(ipy) - try: - me = __file__ - if me.endswith(".pyc") or me.endswith(".pyo"): - me = os.path.splitext(me)[0] + ".py" - versioneer_file = os.path.relpath(me) - except NameError: - versioneer_file = "versioneer.py" - files.append(versioneer_file) + if "VERSIONEER_PEP518" not in globals(): + try: + my_path = __file__ + if my_path.endswith((".pyc", ".pyo")): + my_path = os.path.splitext(my_path)[0] + ".py" + versioneer_file = os.path.relpath(my_path) + except NameError: + versioneer_file = "versioneer.py" + files.append(versioneer_file) present = False try: - f = open(".gitattributes", "r") - for line in f.readlines(): - if line.strip().startswith(versionfile_source): - if "export-subst" in line.strip().split()[1:]: - present = True - f.close() - except EnvironmentError: + with open(".gitattributes", "r") as fobj: + for line in fobj: + if line.strip().startswith(versionfile_source): + if "export-subst" in line.strip().split()[1:]: + present = True + break + except OSError: pass if not present: - f = open(".gitattributes", "a+") - f.write("%s export-subst\n" % versionfile_source) - f.close() + with open(".gitattributes", "a+") as fobj: + fobj.write(f"{versionfile_source} export-subst\n") files.append(".gitattributes") run_command(GITS, ["add", "--"] + files) -def versions_from_parentdir(parentdir_prefix, root, verbose): +def versions_from_parentdir( + parentdir_prefix: str, + root: str, + verbose: bool, +) -> Dict[str, Any]: """Try to determine the version from the parent directory name. Source tarballs conventionally unpack into a directory that includes both @@ -1191,30 +1476,23 @@ def versions_from_parentdir(parentdir_prefix, root, verbose): """ rootdirs = [] - for i in range(3): + for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): - return { - "version": dirname[len(parentdir_prefix) :], - "full-revisionid": None, - "dirty": False, - "error": None, - "date": None, - } - else: - rootdirs.append(root) - root = os.path.dirname(root) # up a level + return {"version": dirname[len(parentdir_prefix):], + "full-revisionid": None, + "dirty": False, "error": None, "date": None} + rootdirs.append(root) + root = os.path.dirname(root) # up a level if verbose: - print( - "Tried directories %s but none started with prefix %s" - % (str(rootdirs), parentdir_prefix) - ) + print("Tried directories %s but none started with prefix %s" % + (str(rootdirs), parentdir_prefix)) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") SHORT_VERSION_PY = """ -# This file was generated by 'versioneer.py' (0.18) from +# This file was generated by 'versioneer.py' (0.29) from # revision-control system data, or from the parent directory name of an # unpacked source archive. Distribution tarballs contain a pre-generated copy # of this file. @@ -1231,43 +1509,41 @@ def get_versions(): """ -def versions_from_file(filename): +def versions_from_file(filename: str) -> Dict[str, Any]: """Try to determine the version from _version.py if present.""" try: with open(filename) as f: contents = f.read() - except EnvironmentError: + except OSError: raise NotThisMethod("unable to read _version.py") - mo = re.search( - r"version_json = '''\n(.*)''' # END VERSION_JSON", contents, re.M | re.S - ) + mo = re.search(r"version_json = '''\n(.*)''' # END VERSION_JSON", + contents, re.M | re.S) if not mo: - mo = re.search( - r"version_json = '''\r\n(.*)''' # END VERSION_JSON", contents, re.M | re.S - ) + mo = re.search(r"version_json = '''\r\n(.*)''' # END VERSION_JSON", + contents, re.M | re.S) if not mo: raise NotThisMethod("no version_json in _version.py") return json.loads(mo.group(1)) -def write_to_version_file(filename, versions): +def write_to_version_file(filename: str, versions: Dict[str, Any]) -> None: """Write the given version number to the given _version.py file.""" - os.unlink(filename) - contents = json.dumps(versions, sort_keys=True, indent=1, separators=(",", ": ")) + contents = json.dumps(versions, sort_keys=True, + indent=1, separators=(",", ": ")) with open(filename, "w") as f: f.write(SHORT_VERSION_PY % contents) print("set %s to '%s'" % (filename, versions["version"])) -def plus_or_dot(pieces): +def plus_or_dot(pieces: Dict[str, Any]) -> str: """Return a + if we don't already have one, else return a .""" if "+" in pieces.get("closest-tag", ""): return "." return "+" -def render_pep440(pieces): +def render_pep440(pieces: Dict[str, Any]) -> str: """Build up version string, with post-release "local version identifier". Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you @@ -1285,29 +1561,78 @@ def render_pep440(pieces): rendered += ".dirty" else: # exception #1 - rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) + rendered = "0+untagged.%d.g%s" % (pieces["distance"], + pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered -def render_pep440_pre(pieces): - """TAG[.post.devDISTANCE] -- No -dirty. +def render_pep440_branch(pieces: Dict[str, Any]) -> str: + """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . + + The ".dev0" means not master branch. Note that .dev0 sorts backwards + (a feature branch will appear "older" than the master branch). Exceptions: - 1: no tags. 0.post.devDISTANCE + 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0" + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+untagged.%d.g%s" % (pieces["distance"], + pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def pep440_split_post(ver: str) -> Tuple[str, Optional[int]]: + """Split pep440 version string at the post-release segment. + + Returns the release segments before the post-release and the + post-release version number (or -1 if no post-release segment is present). + """ + vc = str.split(ver, ".post") + return vc[0], int(vc[1] or 0) if len(vc) == 2 else None + + +def render_pep440_pre(pieces: Dict[str, Any]) -> str: + """TAG[.postN.devDISTANCE] -- No -dirty. + + Exceptions: + 1: no tags. 0.post0.devDISTANCE + """ + if pieces["closest-tag"]: if pieces["distance"]: - rendered += ".post.dev%d" % pieces["distance"] + # update the post release segment + tag_version, post_version = pep440_split_post(pieces["closest-tag"]) + rendered = tag_version + if post_version is not None: + rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) + else: + rendered += ".post0.dev%d" % (pieces["distance"]) + else: + # no commits, use the tag as the version + rendered = pieces["closest-tag"] else: # exception #1 - rendered = "0.post.dev%d" % pieces["distance"] + rendered = "0.post0.dev%d" % pieces["distance"] return rendered -def render_pep440_post(pieces): +def render_pep440_post(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX] . The ".dev0" means dirty. Note that .dev0 sorts backwards @@ -1334,12 +1659,41 @@ def render_pep440_post(pieces): return rendered -def render_pep440_old(pieces): +def render_pep440_post_branch(pieces: Dict[str, Any]) -> str: + """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . + + The ".dev0" means not master branch. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_old(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]] . The ".dev0" means dirty. - Eexceptions: + Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: @@ -1356,7 +1710,7 @@ def render_pep440_old(pieces): return rendered -def render_git_describe(pieces): +def render_git_describe(pieces: Dict[str, Any]) -> str: """TAG[-DISTANCE-gHEX][-dirty]. Like 'git describe --tags --dirty --always'. @@ -1376,7 +1730,7 @@ def render_git_describe(pieces): return rendered -def render_git_describe_long(pieces): +def render_git_describe_long(pieces: Dict[str, Any]) -> str: """TAG-DISTANCE-gHEX[-dirty]. Like 'git describe --tags --dirty --always -long'. @@ -1396,26 +1750,28 @@ def render_git_describe_long(pieces): return rendered -def render(pieces, style): +def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: - return { - "version": "unknown", - "full-revisionid": pieces.get("long"), - "dirty": None, - "error": pieces["error"], - "date": None, - } + return {"version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None} if not style or style == "default": style = "pep440" # the default if style == "pep440": rendered = render_pep440(pieces) + elif style == "pep440-branch": + rendered = render_pep440_branch(pieces) elif style == "pep440-pre": rendered = render_pep440_pre(pieces) elif style == "pep440-post": rendered = render_pep440_post(pieces) + elif style == "pep440-post-branch": + rendered = render_pep440_post_branch(pieces) elif style == "pep440-old": rendered = render_pep440_old(pieces) elif style == "git-describe": @@ -1425,20 +1781,16 @@ def render(pieces, style): else: raise ValueError("unknown style '%s'" % style) - return { - "version": rendered, - "full-revisionid": pieces["long"], - "dirty": pieces["dirty"], - "error": None, - "date": pieces.get("date"), - } + return {"version": rendered, "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], "error": None, + "date": pieces.get("date")} class VersioneerBadRootError(Exception): """The project root directory is unknown or missing key files.""" -def get_versions(verbose=False): +def get_versions(verbose: bool = False) -> Dict[str, Any]: """Get the project version from whatever source is available. Returns dict with two keys: 'version' and 'full'. @@ -1453,10 +1805,9 @@ def get_versions(verbose=False): assert cfg.VCS is not None, "please set [versioneer]VCS= in setup.cfg" handlers = HANDLERS.get(cfg.VCS) assert handlers, "unrecognized VCS '%s'" % cfg.VCS - verbose = verbose or cfg.verbose - assert ( - cfg.versionfile_source is not None - ), "please set versioneer.versionfile_source" + verbose = verbose or bool(cfg.verbose) # `bool()` used to avoid `None` + assert cfg.versionfile_source is not None, \ + "please set versioneer.versionfile_source" assert cfg.tag_prefix is not None, "please set versioneer.tag_prefix" versionfile_abs = os.path.join(root, cfg.versionfile_source) @@ -1510,22 +1861,22 @@ def get_versions(verbose=False): if verbose: print("unable to compute version") - return { - "version": "0+unknown", - "full-revisionid": None, - "dirty": None, - "error": "unable to compute version", - "date": None, - } + return {"version": "0+unknown", "full-revisionid": None, + "dirty": None, "error": "unable to compute version", + "date": None} -def get_version(): +def get_version() -> str: """Get the short version string for this project.""" return get_versions()["version"] -def get_cmdclass(): - """Get the custom setuptools/distutils subclasses used by Versioneer.""" +def get_cmdclass(cmdclass: Optional[Dict[str, Any]] = None): + """Get the custom setuptools subclasses used by Versioneer. + + If the package uses a different cmdclass (e.g. one from numpy), it + should be provide as an argument. + """ if "versioneer" in sys.modules: del sys.modules["versioneer"] # this fixes the "python setup.py develop" case (also 'install' and @@ -1539,25 +1890,25 @@ def get_cmdclass(): # parent is protected against the child's "import versioneer". By # removing ourselves from sys.modules here, before the child build # happens, we protect the child from the parent's versioneer too. - # Also see https://github.com/warner/python-versioneer/issues/52 + # Also see https://github.com/python-versioneer/python-versioneer/issues/52 - cmds = {} + cmds = {} if cmdclass is None else cmdclass.copy() - # we add "version" to both distutils and setuptools - from distutils.core import Command + # we add "version" to setuptools + from setuptools import Command class cmd_version(Command): description = "report generated version string" - user_options = [] - boolean_options = [] + user_options: List[Tuple[str, str, str]] = [] + boolean_options: List[str] = [] - def initialize_options(self): + def initialize_options(self) -> None: pass - def finalize_options(self): + def finalize_options(self) -> None: pass - def run(self): + def run(self) -> None: vers = get_versions(verbose=True) print("Version: %s" % vers["version"]) print(" full-revisionid: %s" % vers.get("full-revisionid")) @@ -1565,10 +1916,9 @@ def run(self): print(" date: %s" % vers.get("date")) if vers["error"]: print(" error: %s" % vers["error"]) - cmds["version"] = cmd_version - # we override "build_py" in both distutils and setuptools + # we override "build_py" in setuptools # # most invocation pathways end up running build_py: # distutils/build -> build_py @@ -1583,30 +1933,68 @@ def run(self): # then does setup.py bdist_wheel, or sometimes setup.py install # setup.py egg_info -> ? + # pip install -e . and setuptool/editable_wheel will invoke build_py + # but the build_py command is not expected to copy any files. + # we override different "build_py" commands for both environments - if "setuptools" in sys.modules: - from setuptools.command.build_py import build_py as _build_py + if 'build_py' in cmds: + _build_py: Any = cmds['build_py'] else: - from distutils.command.build_py import build_py as _build_py + from setuptools.command.build_py import build_py as _build_py class cmd_build_py(_build_py): - def run(self): + def run(self) -> None: root = get_root() cfg = get_config_from_root(root) versions = get_versions() _build_py.run(self) + if getattr(self, "editable_mode", False): + # During editable installs `.py` and data files are + # not copied to build_lib + return # now locate _version.py in the new build/ directory and replace # it with an updated value if cfg.versionfile_build: - target_versionfile = os.path.join(self.build_lib, cfg.versionfile_build) + target_versionfile = os.path.join(self.build_lib, + cfg.versionfile_build) print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) - cmds["build_py"] = cmd_build_py - if "cx_Freeze" in sys.modules: # cx_freeze enabled? - from cx_Freeze.dist import build_exe as _build_exe + if 'build_ext' in cmds: + _build_ext: Any = cmds['build_ext'] + else: + from setuptools.command.build_ext import build_ext as _build_ext + + class cmd_build_ext(_build_ext): + def run(self) -> None: + root = get_root() + cfg = get_config_from_root(root) + versions = get_versions() + _build_ext.run(self) + if self.inplace: + # build_ext --inplace will only build extensions in + # build/lib<..> dir with no _version.py to write to. + # As in place builds will already have a _version.py + # in the module dir, we do not need to write one. + return + # now locate _version.py in the new build/ directory and replace + # it with an updated value + if not cfg.versionfile_build: + return + target_versionfile = os.path.join(self.build_lib, + cfg.versionfile_build) + if not os.path.exists(target_versionfile): + print(f"Warning: {target_versionfile} does not exist, skipping " + "version update. This can happen if you are running build_ext " + "without first running build_py.") + return + print("UPDATING %s" % target_versionfile) + write_to_version_file(target_versionfile, versions) + cmds["build_ext"] = cmd_build_ext + if "cx_Freeze" in sys.modules: # cx_freeze enabled? + from cx_Freeze.dist import build_exe as _build_exe # type: ignore # nczeczulin reports that py2exe won't like the pep440-style string # as FILEVERSION, but it can be used for PRODUCTVERSION, e.g. # setup(console=[{ @@ -1615,7 +2003,7 @@ def run(self): # ... class cmd_build_exe(_build_exe): - def run(self): + def run(self) -> None: root = get_root() cfg = get_config_from_root(root) versions = get_versions() @@ -1627,28 +2015,24 @@ def run(self): os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write( - LONG - % { - "DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - } - ) - + f.write(LONG % + {"DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + }) cmds["build_exe"] = cmd_build_exe del cmds["build_py"] - if "py2exe" in sys.modules: # py2exe enabled? + if 'py2exe' in sys.modules: # py2exe enabled? try: - from py2exe.distutils_buildexe import py2exe as _py2exe # py3 + from py2exe.setuptools_buildexe import py2exe as _py2exe # type: ignore except ImportError: - from py2exe.build_exe import py2exe as _py2exe # py2 + from py2exe.distutils_buildexe import py2exe as _py2exe # type: ignore class cmd_py2exe(_py2exe): - def run(self): + def run(self) -> None: root = get_root() cfg = get_config_from_root(root) versions = get_versions() @@ -1660,27 +2044,60 @@ def run(self): os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write( - LONG - % { - "DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - } - ) - + f.write(LONG % + {"DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + }) cmds["py2exe"] = cmd_py2exe + # sdist farms its file list building out to egg_info + if 'egg_info' in cmds: + _egg_info: Any = cmds['egg_info'] + else: + from setuptools.command.egg_info import egg_info as _egg_info + + class cmd_egg_info(_egg_info): + def find_sources(self) -> None: + # egg_info.find_sources builds the manifest list and writes it + # in one shot + super().find_sources() + + # Modify the filelist and normalize it + root = get_root() + cfg = get_config_from_root(root) + self.filelist.append('versioneer.py') + if cfg.versionfile_source: + # There are rare cases where versionfile_source might not be + # included by default, so we must be explicit + self.filelist.append(cfg.versionfile_source) + self.filelist.sort() + self.filelist.remove_duplicates() + + # The write method is hidden in the manifest_maker instance that + # generated the filelist and was thrown away + # We will instead replicate their final normalization (to unicode, + # and POSIX-style paths) + from setuptools import unicode_utils + normalized = [unicode_utils.filesys_decode(f).replace(os.sep, '/') + for f in self.filelist.files] + + manifest_filename = os.path.join(self.egg_info, 'SOURCES.txt') + with open(manifest_filename, 'w') as fobj: + fobj.write('\n'.join(normalized)) + + cmds['egg_info'] = cmd_egg_info + # we override different "sdist" commands for both environments - if "setuptools" in sys.modules: - from setuptools.command.sdist import sdist as _sdist + if 'sdist' in cmds: + _sdist: Any = cmds['sdist'] else: - from distutils.command.sdist import sdist as _sdist + from setuptools.command.sdist import sdist as _sdist class cmd_sdist(_sdist): - def run(self): + def run(self) -> None: versions = get_versions() self._versioneer_generated_versions = versions # unless we update this, the command will keep using the old @@ -1688,7 +2105,7 @@ def run(self): self.distribution.metadata.version = versions["version"] return _sdist.run(self) - def make_release_tree(self, base_dir, files): + def make_release_tree(self, base_dir: str, files: List[str]) -> None: root = get_root() cfg = get_config_from_root(root) _sdist.make_release_tree(self, base_dir, files) @@ -1697,10 +2114,8 @@ def make_release_tree(self, base_dir, files): # updated value target_versionfile = os.path.join(base_dir, cfg.versionfile_source) print("UPDATING %s" % target_versionfile) - write_to_version_file( - target_versionfile, self._versioneer_generated_versions - ) - + write_to_version_file(target_versionfile, + self._versioneer_generated_versions) cmds["sdist"] = cmd_sdist return cmds @@ -1743,25 +2158,28 @@ def make_release_tree(self, base_dir, files): """ -INIT_PY_SNIPPET = """ +OLD_SNIPPET = """ from ._version import get_versions __version__ = get_versions()['version'] del get_versions """ +INIT_PY_SNIPPET = """ +from . import {0} +__version__ = {0}.get_versions()['version'] +""" + -def do_setup(): - """Main VCS-independent setup function for installing Versioneer.""" +def do_setup() -> int: + """Do main VCS-independent setup function for installing Versioneer.""" root = get_root() try: cfg = get_config_from_root(root) - except ( - EnvironmentError, - configparser.NoSectionError, - configparser.NoOptionError, - ) as e: - if isinstance(e, (EnvironmentError, configparser.NoSectionError)): - print("Adding sample versioneer config to setup.cfg", file=sys.stderr) + except (OSError, configparser.NoSectionError, + configparser.NoOptionError) as e: + if isinstance(e, (OSError, configparser.NoSectionError)): + print("Adding sample versioneer config to setup.cfg", + file=sys.stderr) with open(os.path.join(root, "setup.cfg"), "a") as f: f.write(SAMPLE_CONFIG) print(CONFIG_ERROR, file=sys.stderr) @@ -1770,76 +2188,46 @@ def do_setup(): print(" creating %s" % cfg.versionfile_source) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write( - LONG - % { - "DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - } - ) - - ipy = os.path.join(os.path.dirname(cfg.versionfile_source), "__init__.py") + f.write(LONG % {"DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + }) + + ipy = os.path.join(os.path.dirname(cfg.versionfile_source), + "__init__.py") + maybe_ipy: Optional[str] = ipy if os.path.exists(ipy): try: with open(ipy, "r") as f: old = f.read() - except EnvironmentError: + except OSError: old = "" - if INIT_PY_SNIPPET not in old: + module = os.path.splitext(os.path.basename(cfg.versionfile_source))[0] + snippet = INIT_PY_SNIPPET.format(module) + if OLD_SNIPPET in old: + print(" replacing boilerplate in %s" % ipy) + with open(ipy, "w") as f: + f.write(old.replace(OLD_SNIPPET, snippet)) + elif snippet not in old: print(" appending to %s" % ipy) with open(ipy, "a") as f: - f.write(INIT_PY_SNIPPET) + f.write(snippet) else: print(" %s unmodified" % ipy) else: print(" %s doesn't exist, ok" % ipy) - ipy = None - - # Make sure both the top-level "versioneer.py" and versionfile_source - # (PKG/_version.py, used by runtime code) are in MANIFEST.in, so - # they'll be copied into source distributions. Pip won't be able to - # install the package without this. - manifest_in = os.path.join(root, "MANIFEST.in") - simple_includes = set() - try: - with open(manifest_in, "r") as f: - for line in f: - if line.startswith("include "): - for include in line.split()[1:]: - simple_includes.add(include) - except EnvironmentError: - pass - # That doesn't cover everything MANIFEST.in can do - # (http://docs.python.org/2/distutils/sourcedist.html#commands), so - # it might give some false negatives. Appending redundant 'include' - # lines is safe, though. - if "versioneer.py" not in simple_includes: - print(" appending 'versioneer.py' to MANIFEST.in") - with open(manifest_in, "a") as f: - f.write("include versioneer.py\n") - else: - print(" 'versioneer.py' already in MANIFEST.in") - if cfg.versionfile_source not in simple_includes: - print( - " appending versionfile_source ('%s') to MANIFEST.in" - % cfg.versionfile_source - ) - with open(manifest_in, "a") as f: - f.write("include %s\n" % cfg.versionfile_source) - else: - print(" versionfile_source already in MANIFEST.in") + maybe_ipy = None # Make VCS-specific changes. For git, this means creating/changing # .gitattributes to mark _version.py for export-subst keyword # substitution. - do_vcs_install(manifest_in, cfg.versionfile_source, ipy) + do_vcs_install(cfg.versionfile_source, maybe_ipy) return 0 -def scan_setup_py(): +def scan_setup_py() -> int: """Validate the contents of setup.py against Versioneer's expectations.""" found = set() setters = False @@ -1876,10 +2264,14 @@ def scan_setup_py(): return errors +def setup_command() -> NoReturn: + """Set up Versioneer and exit with appropriate error code.""" + errors = do_setup() + errors += scan_setup_py() + sys.exit(1 if errors else 0) + + if __name__ == "__main__": cmd = sys.argv[1] if cmd == "setup": - errors = do_setup() - errors += scan_setup_py() - if errors: - sys.exit(1) + setup_command() From 91078a63c64ec9a1c2de7f72a835813b888d1c73 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 10:48:35 -0700 Subject: [PATCH 36/49] black-ified versioneer files --- mdpow/__init__.py | 3 +- mdpow/_version.py | 157 +++++++++++++---------- versioneer.py | 309 +++++++++++++++++++++++++++------------------- 3 files changed, 280 insertions(+), 189 deletions(-) diff --git a/mdpow/__init__.py b/mdpow/__init__.py index 64255ccf..87c9f11f 100644 --- a/mdpow/__init__.py +++ b/mdpow/__init__.py @@ -54,4 +54,5 @@ def log_banner(logger): kBOLTZ = 1.3806504e-23 * 1e-3 * N_AVOGADRO from . import _version -__version__ = _version.get_versions()['version'] + +__version__ = _version.get_versions()["version"] diff --git a/mdpow/_version.py b/mdpow/_version.py index 46d14372..b2d97113 100644 --- a/mdpow/_version.py +++ b/mdpow/_version.py @@ -1,4 +1,3 @@ - # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag # feature). Distribution tarballs (built by setup.py sdist) and build @@ -68,12 +67,14 @@ class NotThisMethod(Exception): def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator """Create decorator to mark a method as the handler of a VCS.""" + def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" if vcs not in HANDLERS: HANDLERS[vcs] = {} HANDLERS[vcs][method] = f return f + return decorate @@ -100,10 +101,14 @@ def run_command( try: dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git - process = subprocess.Popen([command] + args, cwd=cwd, env=env, - stdout=subprocess.PIPE, - stderr=(subprocess.PIPE if hide_stderr - else None), **popen_kwargs) + process = subprocess.Popen( + [command] + args, + cwd=cwd, + env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr else None), + **popen_kwargs, + ) break except OSError as e: if e.errno == errno.ENOENT: @@ -141,15 +146,21 @@ def versions_from_parentdir( for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): - return {"version": dirname[len(parentdir_prefix):], - "full-revisionid": None, - "dirty": False, "error": None, "date": None} + return { + "version": dirname[len(parentdir_prefix) :], + "full-revisionid": None, + "dirty": False, + "error": None, + "date": None, + } rootdirs.append(root) root = os.path.dirname(root) # up a level if verbose: - print("Tried directories %s but none started with prefix %s" % - (str(rootdirs), parentdir_prefix)) + print( + "Tried directories %s but none started with prefix %s" + % (str(rootdirs), parentdir_prefix) + ) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") @@ -212,7 +223,7 @@ def git_versions_from_keywords( # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " - tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} + tags = {r[len(TAG) :] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %d @@ -221,7 +232,7 @@ def git_versions_from_keywords( # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". - tags = {r for r in refs if re.search(r'\d', r)} + tags = {r for r in refs if re.search(r"\d", r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: @@ -229,32 +240,36 @@ def git_versions_from_keywords( for ref in sorted(tags): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): - r = ref[len(tag_prefix):] + r = ref[len(tag_prefix) :] # Filter out refs that exactly match prefix or that don't start # with a number once the prefix is stripped (mostly a concern # when prefix is '') - if not re.match(r'\d', r): + if not re.match(r"\d", r): continue if verbose: print("picking %s" % r) - return {"version": r, - "full-revisionid": keywords["full"].strip(), - "dirty": False, "error": None, - "date": date} + return { + "version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": None, + "date": date, + } # no suitable tags, so version is "0+unknown", but full hex is still there if verbose: print("no suitable tags, using unknown + full revision id") - return {"version": "0+unknown", - "full-revisionid": keywords["full"].strip(), - "dirty": False, "error": "no suitable tags", "date": None} + return { + "version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": "no suitable tags", + "date": None, + } @register_vcs_handler("git", "pieces_from_vcs") def git_pieces_from_vcs( - tag_prefix: str, - root: str, - verbose: bool, - runner: Callable = run_command + tag_prefix: str, root: str, verbose: bool, runner: Callable = run_command ) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. @@ -273,8 +288,7 @@ def git_pieces_from_vcs( env.pop("GIT_DIR", None) runner = functools.partial(runner, env=env) - _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, - hide_stderr=not verbose) + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %s not under git control" % root) @@ -282,10 +296,19 @@ def git_pieces_from_vcs( # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) - describe_out, rc = runner(GITS, [ - "describe", "--tags", "--dirty", "--always", "--long", - "--match", f"{tag_prefix}[[:digit:]]*" - ], cwd=root) + describe_out, rc = runner( + GITS, + [ + "describe", + "--tags", + "--dirty", + "--always", + "--long", + "--match", + f"{tag_prefix}[[:digit:]]*", + ], + cwd=root, + ) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") @@ -300,8 +323,7 @@ def git_pieces_from_vcs( pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None - branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], - cwd=root) + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root) # --abbrev-ref was added in git-1.6.3 if rc != 0 or branch_name is None: raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") @@ -341,17 +363,16 @@ def git_pieces_from_vcs( dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: - git_describe = git_describe[:git_describe.rindex("-dirty")] + git_describe = git_describe[: git_describe.rindex("-dirty")] # now we have TAG-NUM-gHEX or HEX if "-" in git_describe: # TAG-NUM-gHEX - mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) + mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", git_describe) if not mo: # unparsable. Maybe git-describe is misbehaving? - pieces["error"] = ("unable to parse git-describe output: '%s'" - % describe_out) + pieces["error"] = "unable to parse git-describe output: '%s'" % describe_out return pieces # tag @@ -360,10 +381,12 @@ def git_pieces_from_vcs( if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) - pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" - % (full_tag, tag_prefix)) + pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( + full_tag, + tag_prefix, + ) return pieces - pieces["closest-tag"] = full_tag[len(tag_prefix):] + pieces["closest-tag"] = full_tag[len(tag_prefix) :] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) @@ -412,8 +435,7 @@ def render_pep440(pieces: Dict[str, Any]) -> str: rendered += ".dirty" else: # exception #1 - rendered = "0+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -442,8 +464,7 @@ def render_pep440_branch(pieces: Dict[str, Any]) -> str: rendered = "0" if pieces["branch"] != "master": rendered += ".dev0" - rendered += "+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -604,11 +625,13 @@ def render_git_describe_long(pieces: Dict[str, Any]) -> str: def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: - return {"version": "unknown", - "full-revisionid": pieces.get("long"), - "dirty": None, - "error": pieces["error"], - "date": None} + return { + "version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None, + } if not style or style == "default": style = "pep440" # the default @@ -632,9 +655,13 @@ def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: else: raise ValueError("unknown style '%s'" % style) - return {"version": rendered, "full-revisionid": pieces["long"], - "dirty": pieces["dirty"], "error": None, - "date": pieces.get("date")} + return { + "version": rendered, + "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], + "error": None, + "date": pieces.get("date"), + } def get_versions() -> Dict[str, Any]: @@ -648,8 +675,7 @@ def get_versions() -> Dict[str, Any]: verbose = cfg.verbose try: - return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, - verbose) + return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose) except NotThisMethod: pass @@ -658,13 +684,16 @@ def get_versions() -> Dict[str, Any]: # versionfile_source is the relative path from the top of the source # tree (where the .git directory might live) to this file. Invert # this to find the root from __file__. - for _ in cfg.versionfile_source.split('/'): + for _ in cfg.versionfile_source.split("/"): root = os.path.dirname(root) except NameError: - return {"version": "0+unknown", "full-revisionid": None, - "dirty": None, - "error": "unable to find root of source tree", - "date": None} + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to find root of source tree", + "date": None, + } try: pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) @@ -678,6 +707,10 @@ def get_versions() -> Dict[str, Any]: except NotThisMethod: pass - return {"version": "0+unknown", "full-revisionid": None, - "dirty": None, - "error": "unable to compute version", "date": None} + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", + "date": None, + } diff --git a/versioneer.py b/versioneer.py index 1e3753e6..de97d904 100644 --- a/versioneer.py +++ b/versioneer.py @@ -1,4 +1,3 @@ - # Version: 0.29 """The Versioneer - like a rocketeer, but for versions. @@ -367,11 +366,13 @@ def get_root() -> str: or os.path.exists(pyproject_toml) or os.path.exists(versioneer_py) ): - err = ("Versioneer was unable to run the project root directory. " - "Versioneer requires setup.py to be executed from " - "its immediate directory (like 'python setup.py COMMAND'), " - "or in a way that lets it use sys.argv[0] to find the root " - "(like 'python path/to/setup.py COMMAND').") + err = ( + "Versioneer was unable to run the project root directory. " + "Versioneer requires setup.py to be executed from " + "its immediate directory (like 'python setup.py COMMAND'), " + "or in a way that lets it use sys.argv[0] to find the root " + "(like 'python path/to/setup.py COMMAND')." + ) raise VersioneerBadRootError(err) try: # Certain runtime workflows (setup.py install/develop in a setuptools @@ -384,8 +385,10 @@ def get_root() -> str: me_dir = os.path.normcase(os.path.splitext(my_path)[0]) vsr_dir = os.path.normcase(os.path.splitext(versioneer_py)[0]) if me_dir != vsr_dir and "VERSIONEER_PEP518" not in globals(): - print("Warning: build in %s is using versioneer.py from %s" - % (os.path.dirname(my_path), versioneer_py)) + print( + "Warning: build in %s is using versioneer.py from %s" + % (os.path.dirname(my_path), versioneer_py) + ) except NameError: pass return root @@ -403,9 +406,9 @@ def get_config_from_root(root: str) -> VersioneerConfig: section: Union[Dict[str, Any], configparser.SectionProxy, None] = None if pyproject_toml.exists() and have_tomllib: try: - with open(pyproject_toml, 'rb') as fobj: + with open(pyproject_toml, "rb") as fobj: pp = tomllib.load(fobj) - section = pp['tool']['versioneer'] + section = pp["tool"]["versioneer"] except (tomllib.TOMLDecodeError, KeyError) as e: print(f"Failed to load config from {pyproject_toml}: {e}") print("Try to load it from setup.cfg") @@ -422,7 +425,7 @@ def get_config_from_root(root: str) -> VersioneerConfig: # `None` values elsewhere where it matters cfg = VersioneerConfig() - cfg.VCS = section['VCS'] + cfg.VCS = section["VCS"] cfg.style = section.get("style", "") cfg.versionfile_source = cast(str, section.get("versionfile_source")) cfg.versionfile_build = section.get("versionfile_build") @@ -450,10 +453,12 @@ class NotThisMethod(Exception): def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator """Create decorator to mark a method as the handler of a VCS.""" + def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" HANDLERS.setdefault(vcs, {})[method] = f return f + return decorate @@ -480,10 +485,14 @@ def run_command( try: dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git - process = subprocess.Popen([command] + args, cwd=cwd, env=env, - stdout=subprocess.PIPE, - stderr=(subprocess.PIPE if hide_stderr - else None), **popen_kwargs) + process = subprocess.Popen( + [command] + args, + cwd=cwd, + env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr else None), + **popen_kwargs, + ) break except OSError as e: if e.errno == errno.ENOENT: @@ -505,7 +514,9 @@ def run_command( return stdout, process.returncode -LONG_VERSION_PY['git'] = r''' +LONG_VERSION_PY[ + "git" +] = r''' # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag # feature). Distribution tarballs (built by setup.py sdist) and build @@ -1250,7 +1261,7 @@ def git_versions_from_keywords( # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " - tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} + tags = {r[len(TAG) :] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %d @@ -1259,7 +1270,7 @@ def git_versions_from_keywords( # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". - tags = {r for r in refs if re.search(r'\d', r)} + tags = {r for r in refs if re.search(r"\d", r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: @@ -1267,32 +1278,36 @@ def git_versions_from_keywords( for ref in sorted(tags): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): - r = ref[len(tag_prefix):] + r = ref[len(tag_prefix) :] # Filter out refs that exactly match prefix or that don't start # with a number once the prefix is stripped (mostly a concern # when prefix is '') - if not re.match(r'\d', r): + if not re.match(r"\d", r): continue if verbose: print("picking %s" % r) - return {"version": r, - "full-revisionid": keywords["full"].strip(), - "dirty": False, "error": None, - "date": date} + return { + "version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": None, + "date": date, + } # no suitable tags, so version is "0+unknown", but full hex is still there if verbose: print("no suitable tags, using unknown + full revision id") - return {"version": "0+unknown", - "full-revisionid": keywords["full"].strip(), - "dirty": False, "error": "no suitable tags", "date": None} + return { + "version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": "no suitable tags", + "date": None, + } @register_vcs_handler("git", "pieces_from_vcs") def git_pieces_from_vcs( - tag_prefix: str, - root: str, - verbose: bool, - runner: Callable = run_command + tag_prefix: str, root: str, verbose: bool, runner: Callable = run_command ) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. @@ -1311,8 +1326,7 @@ def git_pieces_from_vcs( env.pop("GIT_DIR", None) runner = functools.partial(runner, env=env) - _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, - hide_stderr=not verbose) + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %s not under git control" % root) @@ -1320,10 +1334,19 @@ def git_pieces_from_vcs( # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) - describe_out, rc = runner(GITS, [ - "describe", "--tags", "--dirty", "--always", "--long", - "--match", f"{tag_prefix}[[:digit:]]*" - ], cwd=root) + describe_out, rc = runner( + GITS, + [ + "describe", + "--tags", + "--dirty", + "--always", + "--long", + "--match", + f"{tag_prefix}[[:digit:]]*", + ], + cwd=root, + ) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") @@ -1338,8 +1361,7 @@ def git_pieces_from_vcs( pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None - branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], - cwd=root) + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root) # --abbrev-ref was added in git-1.6.3 if rc != 0 or branch_name is None: raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") @@ -1379,17 +1401,16 @@ def git_pieces_from_vcs( dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: - git_describe = git_describe[:git_describe.rindex("-dirty")] + git_describe = git_describe[: git_describe.rindex("-dirty")] # now we have TAG-NUM-gHEX or HEX if "-" in git_describe: # TAG-NUM-gHEX - mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) + mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", git_describe) if not mo: # unparsable. Maybe git-describe is misbehaving? - pieces["error"] = ("unable to parse git-describe output: '%s'" - % describe_out) + pieces["error"] = "unable to parse git-describe output: '%s'" % describe_out return pieces # tag @@ -1398,10 +1419,12 @@ def git_pieces_from_vcs( if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) - pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" - % (full_tag, tag_prefix)) + pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( + full_tag, + tag_prefix, + ) return pieces - pieces["closest-tag"] = full_tag[len(tag_prefix):] + pieces["closest-tag"] = full_tag[len(tag_prefix) :] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) @@ -1479,15 +1502,21 @@ def versions_from_parentdir( for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): - return {"version": dirname[len(parentdir_prefix):], - "full-revisionid": None, - "dirty": False, "error": None, "date": None} + return { + "version": dirname[len(parentdir_prefix) :], + "full-revisionid": None, + "dirty": False, + "error": None, + "date": None, + } rootdirs.append(root) root = os.path.dirname(root) # up a level if verbose: - print("Tried directories %s but none started with prefix %s" % - (str(rootdirs), parentdir_prefix)) + print( + "Tried directories %s but none started with prefix %s" + % (str(rootdirs), parentdir_prefix) + ) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") @@ -1516,11 +1545,13 @@ def versions_from_file(filename: str) -> Dict[str, Any]: contents = f.read() except OSError: raise NotThisMethod("unable to read _version.py") - mo = re.search(r"version_json = '''\n(.*)''' # END VERSION_JSON", - contents, re.M | re.S) + mo = re.search( + r"version_json = '''\n(.*)''' # END VERSION_JSON", contents, re.M | re.S + ) if not mo: - mo = re.search(r"version_json = '''\r\n(.*)''' # END VERSION_JSON", - contents, re.M | re.S) + mo = re.search( + r"version_json = '''\r\n(.*)''' # END VERSION_JSON", contents, re.M | re.S + ) if not mo: raise NotThisMethod("no version_json in _version.py") return json.loads(mo.group(1)) @@ -1528,8 +1559,7 @@ def versions_from_file(filename: str) -> Dict[str, Any]: def write_to_version_file(filename: str, versions: Dict[str, Any]) -> None: """Write the given version number to the given _version.py file.""" - contents = json.dumps(versions, sort_keys=True, - indent=1, separators=(",", ": ")) + contents = json.dumps(versions, sort_keys=True, indent=1, separators=(",", ": ")) with open(filename, "w") as f: f.write(SHORT_VERSION_PY % contents) @@ -1561,8 +1591,7 @@ def render_pep440(pieces: Dict[str, Any]) -> str: rendered += ".dirty" else: # exception #1 - rendered = "0+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -1591,8 +1620,7 @@ def render_pep440_branch(pieces: Dict[str, Any]) -> str: rendered = "0" if pieces["branch"] != "master": rendered += ".dev0" - rendered += "+untagged.%d.g%s" % (pieces["distance"], - pieces["short"]) + rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered @@ -1753,11 +1781,13 @@ def render_git_describe_long(pieces: Dict[str, Any]) -> str: def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: - return {"version": "unknown", - "full-revisionid": pieces.get("long"), - "dirty": None, - "error": pieces["error"], - "date": None} + return { + "version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None, + } if not style or style == "default": style = "pep440" # the default @@ -1781,9 +1811,13 @@ def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: else: raise ValueError("unknown style '%s'" % style) - return {"version": rendered, "full-revisionid": pieces["long"], - "dirty": pieces["dirty"], "error": None, - "date": pieces.get("date")} + return { + "version": rendered, + "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], + "error": None, + "date": pieces.get("date"), + } class VersioneerBadRootError(Exception): @@ -1806,8 +1840,9 @@ def get_versions(verbose: bool = False) -> Dict[str, Any]: handlers = HANDLERS.get(cfg.VCS) assert handlers, "unrecognized VCS '%s'" % cfg.VCS verbose = verbose or bool(cfg.verbose) # `bool()` used to avoid `None` - assert cfg.versionfile_source is not None, \ - "please set versioneer.versionfile_source" + assert ( + cfg.versionfile_source is not None + ), "please set versioneer.versionfile_source" assert cfg.tag_prefix is not None, "please set versioneer.tag_prefix" versionfile_abs = os.path.join(root, cfg.versionfile_source) @@ -1861,9 +1896,13 @@ def get_versions(verbose: bool = False) -> Dict[str, Any]: if verbose: print("unable to compute version") - return {"version": "0+unknown", "full-revisionid": None, - "dirty": None, "error": "unable to compute version", - "date": None} + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", + "date": None, + } def get_version() -> str: @@ -1916,6 +1955,7 @@ def run(self) -> None: print(" date: %s" % vers.get("date")) if vers["error"]: print(" error: %s" % vers["error"]) + cmds["version"] = cmd_version # we override "build_py" in setuptools @@ -1937,8 +1977,8 @@ def run(self) -> None: # but the build_py command is not expected to copy any files. # we override different "build_py" commands for both environments - if 'build_py' in cmds: - _build_py: Any = cmds['build_py'] + if "build_py" in cmds: + _build_py: Any = cmds["build_py"] else: from setuptools.command.build_py import build_py as _build_py @@ -1955,14 +1995,14 @@ def run(self) -> None: # now locate _version.py in the new build/ directory and replace # it with an updated value if cfg.versionfile_build: - target_versionfile = os.path.join(self.build_lib, - cfg.versionfile_build) + target_versionfile = os.path.join(self.build_lib, cfg.versionfile_build) print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) + cmds["build_py"] = cmd_build_py - if 'build_ext' in cmds: - _build_ext: Any = cmds['build_ext'] + if "build_ext" in cmds: + _build_ext: Any = cmds["build_ext"] else: from setuptools.command.build_ext import build_ext as _build_ext @@ -1982,19 +2022,22 @@ def run(self) -> None: # it with an updated value if not cfg.versionfile_build: return - target_versionfile = os.path.join(self.build_lib, - cfg.versionfile_build) + target_versionfile = os.path.join(self.build_lib, cfg.versionfile_build) if not os.path.exists(target_versionfile): - print(f"Warning: {target_versionfile} does not exist, skipping " - "version update. This can happen if you are running build_ext " - "without first running build_py.") + print( + f"Warning: {target_versionfile} does not exist, skipping " + "version update. This can happen if you are running build_ext " + "without first running build_py." + ) return print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) + cmds["build_ext"] = cmd_build_ext if "cx_Freeze" in sys.modules: # cx_freeze enabled? from cx_Freeze.dist import build_exe as _build_exe # type: ignore + # nczeczulin reports that py2exe won't like the pep440-style string # as FILEVERSION, but it can be used for PRODUCTVERSION, e.g. # setup(console=[{ @@ -2015,17 +2058,21 @@ def run(self) -> None: os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write(LONG % - {"DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - }) + f.write( + LONG + % { + "DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + } + ) + cmds["build_exe"] = cmd_build_exe del cmds["build_py"] - if 'py2exe' in sys.modules: # py2exe enabled? + if "py2exe" in sys.modules: # py2exe enabled? try: from py2exe.setuptools_buildexe import py2exe as _py2exe # type: ignore except ImportError: @@ -2044,18 +2091,22 @@ def run(self) -> None: os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write(LONG % - {"DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - }) + f.write( + LONG + % { + "DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + } + ) + cmds["py2exe"] = cmd_py2exe # sdist farms its file list building out to egg_info - if 'egg_info' in cmds: - _egg_info: Any = cmds['egg_info'] + if "egg_info" in cmds: + _egg_info: Any = cmds["egg_info"] else: from setuptools.command.egg_info import egg_info as _egg_info @@ -2068,7 +2119,7 @@ def find_sources(self) -> None: # Modify the filelist and normalize it root = get_root() cfg = get_config_from_root(root) - self.filelist.append('versioneer.py') + self.filelist.append("versioneer.py") if cfg.versionfile_source: # There are rare cases where versionfile_source might not be # included by default, so we must be explicit @@ -2081,18 +2132,21 @@ def find_sources(self) -> None: # We will instead replicate their final normalization (to unicode, # and POSIX-style paths) from setuptools import unicode_utils - normalized = [unicode_utils.filesys_decode(f).replace(os.sep, '/') - for f in self.filelist.files] - manifest_filename = os.path.join(self.egg_info, 'SOURCES.txt') - with open(manifest_filename, 'w') as fobj: - fobj.write('\n'.join(normalized)) + normalized = [ + unicode_utils.filesys_decode(f).replace(os.sep, "/") + for f in self.filelist.files + ] + + manifest_filename = os.path.join(self.egg_info, "SOURCES.txt") + with open(manifest_filename, "w") as fobj: + fobj.write("\n".join(normalized)) - cmds['egg_info'] = cmd_egg_info + cmds["egg_info"] = cmd_egg_info # we override different "sdist" commands for both environments - if 'sdist' in cmds: - _sdist: Any = cmds['sdist'] + if "sdist" in cmds: + _sdist: Any = cmds["sdist"] else: from setuptools.command.sdist import sdist as _sdist @@ -2114,8 +2168,10 @@ def make_release_tree(self, base_dir: str, files: List[str]) -> None: # updated value target_versionfile = os.path.join(base_dir, cfg.versionfile_source) print("UPDATING %s" % target_versionfile) - write_to_version_file(target_versionfile, - self._versioneer_generated_versions) + write_to_version_file( + target_versionfile, self._versioneer_generated_versions + ) + cmds["sdist"] = cmd_sdist return cmds @@ -2175,11 +2231,9 @@ def do_setup() -> int: root = get_root() try: cfg = get_config_from_root(root) - except (OSError, configparser.NoSectionError, - configparser.NoOptionError) as e: + except (OSError, configparser.NoSectionError, configparser.NoOptionError) as e: if isinstance(e, (OSError, configparser.NoSectionError)): - print("Adding sample versioneer config to setup.cfg", - file=sys.stderr) + print("Adding sample versioneer config to setup.cfg", file=sys.stderr) with open(os.path.join(root, "setup.cfg"), "a") as f: f.write(SAMPLE_CONFIG) print(CONFIG_ERROR, file=sys.stderr) @@ -2188,15 +2242,18 @@ def do_setup() -> int: print(" creating %s" % cfg.versionfile_source) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] - f.write(LONG % {"DOLLAR": "$", - "STYLE": cfg.style, - "TAG_PREFIX": cfg.tag_prefix, - "PARENTDIR_PREFIX": cfg.parentdir_prefix, - "VERSIONFILE_SOURCE": cfg.versionfile_source, - }) - - ipy = os.path.join(os.path.dirname(cfg.versionfile_source), - "__init__.py") + f.write( + LONG + % { + "DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + } + ) + + ipy = os.path.join(os.path.dirname(cfg.versionfile_source), "__init__.py") maybe_ipy: Optional[str] = ipy if os.path.exists(ipy): try: From 9885d29f5687443f20ddc0f6da733c5ec46ffb55 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 10:49:52 -0700 Subject: [PATCH 37/49] git blame ignore blackification commit --- .git-blame-ignore-revs | 1 + 1 file changed, 1 insertion(+) diff --git a/.git-blame-ignore-revs b/.git-blame-ignore-revs index f49cfb3a..e59f1aef 100644 --- a/.git-blame-ignore-revs +++ b/.git-blame-ignore-revs @@ -1,2 +1,3 @@ # Autoformat all files using `black` 8f061e7da99eb78353e9392d6929673da5b352a3 +91078a63c64ec9a1c2de7f72a835813b888d1c73 From fe47516069ac70c504cef611a660020c49f2ab9c Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Wed, 9 Oct 2024 17:56:37 -0700 Subject: [PATCH 38/49] Update .readthedocs.yaml - fix #280 - use mambaforge installation --- .readthedocs.yaml | 15 ++++++++++++--- 1 file changed, 12 insertions(+), 3 deletions(-) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index decf5fb8..31c7bb8d 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -5,6 +5,11 @@ # Required version: 2 +build: + os: "ubuntu-22.04" + tools: + python: "mambaforge-22.9" + # Build documentation in the docs/ directory with Sphinx sphinx: configuration: doc/sphinx/source/conf.py @@ -13,8 +18,12 @@ sphinx: formats: - pdf -# Optionally set the version of Python and requirements required to build your docs +# install package python: - version: 3.8 install: - - requirements: doc/requirements.txt \ No newline at end of file + - method: pip + path: . + +conda: + environment: devtools/conda-envs/test_env.yaml + From b2a7d54ee27d80ad36df843119570cc01cefc00a Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 11:31:12 -0700 Subject: [PATCH 39/49] RTD with own conda environment - new devtools/conda-envs/readthedocs.yaml - update RTD config with new env file - update sphinx config (intersphinx, put authors into variable) - blackened sphinx conf.py --- .readthedocs.yaml | 2 +- devtools/conda-envs/readthedocs.yaml | 26 +++++++++++++++++++++ doc/sphinx/source/conf.py | 34 +++++++++++++--------------- 3 files changed, 43 insertions(+), 19 deletions(-) create mode 100644 devtools/conda-envs/readthedocs.yaml diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 31c7bb8d..4ee85489 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -25,5 +25,5 @@ python: path: . conda: - environment: devtools/conda-envs/test_env.yaml + environment: devtools/conda-envs/readthedocs.yaml diff --git a/devtools/conda-envs/readthedocs.yaml b/devtools/conda-envs/readthedocs.yaml new file mode 100644 index 00000000..a9d7747b --- /dev/null +++ b/devtools/conda-envs/readthedocs.yaml @@ -0,0 +1,26 @@ +name: readthedocs +channels: +- conda-forge +dependencies: +- python >=3.10 +- six +- numpy +- scipy >=1.11.0 +- matplotlib-base +- pandas +- scikit-learn +- pyyaml +- mdanalysis >=2 +- numkit +- gromacswrapper +- alchemlyb >=2 +- pymbar >=4 +- rdkit +- seaborn +- svgutils +- cairosvg +- pypdf + +# sphinx and RTD +- sphinx +- sphinx_rtd_theme \ No newline at end of file diff --git a/doc/sphinx/source/conf.py b/doc/sphinx/source/conf.py index b55c6df5..df741327 100644 --- a/doc/sphinx/source/conf.py +++ b/doc/sphinx/source/conf.py @@ -55,9 +55,8 @@ # General information about the project. project = "MDPOW" now = datetime.datetime.now() -copyright = "2010–{}, Shujie Fan, Ian Kenney, Alia Lescoulie, Bogdan Iorga, and Oliver Beckstein".format( - now.year -) +authors = "Shujie Fan, Ian Kenney, Alia Lescoulie, Bogdan Iorga, and Oliver Beckstein" +copyright = "2010–{}, ".format(now.year) + authors # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the @@ -220,16 +219,16 @@ latex_documents = [ ( "index", - "MDpow.tex", - "MDpow Documentation", - "Ian Kenney, Bogdan Iorga, and Oliver Beckstein", + "MDPOW.tex", + "MDPOW Documentation", + authors, "manual", ), ] # The name of an image file (relative to this directory) to place at the top of # the title page. -# latex_logo = None +latex_logo = html_logo # For "manual" documents, if this is true, then toplevel headings are parts, # not chapters. @@ -250,17 +249,16 @@ # intersphinx: reference standard lib and RecSQL # http://sphinx.pocoo.org/latest/ext/intersphinx.html intersphinx_mapping = { - "https://docs.python.org/": None, - "https://numpy.org/doc/stable/": None, - "https://docs.scipy.org/doc/scipy/reference/": None, - "https://gromacswrapper.readthedocs.io/en/latest": None, - "https://docs.mdanalysis.org/stable/": None, - "https://www.rdkit.org/docs/": None, - "https://pandas.pydata.org/docs/": None, - "https://seaborn.pydata.org": None, - "https://cairosvg.org/documentation/": None, - "https://svgutils.readthedocs.io/en/latest/": None, - "https://pypdf.readthedocs.io/en/stable/": None, + "python": ("https://docs.python.org/3", None), + "numpy": ("https://numpy.org/doc/stable/", None), + "scipy": ("https://docs.scipy.org/doc/scipy", None), + "GromacsWrapper": ("https://gromacswrapper.readthedocs.io/en/latest", None), + "MDAnalysis": ("https://docs.mdanalysis.org/stable/", None), + "RDKit": ("https://www.rdkit.org/docs/", None), + "pandas": ("https://pandas.pydata.org/docs/", None), + "seaborn": ("https://seaborn.pydata.org", None), + "svgutils": ("https://svgutils.readthedocs.io/en/latest/", None), + "pypdf": ("https://pypdf.readthedocs.io/en/stable/", None), } From 28ca1bdc118d2eab4d2105e8044ff04b1620e03a Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 11:31:44 -0700 Subject: [PATCH 40/49] reST fixes in workflows/dihedrals.py --- mdpow/workflows/dihedrals.py | 38 ++++++++++++++++++------------------ 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/mdpow/workflows/dihedrals.py b/mdpow/workflows/dihedrals.py index 05e678a9..050cbd10 100644 --- a/mdpow/workflows/dihedrals.py +++ b/mdpow/workflows/dihedrals.py @@ -511,10 +511,12 @@ def periodic_angle_padding(df, padding=45): def dihedral_violins(df, width=0.9, solvents=SOLVENTS_DEFAULT, plot_title=None): """Plots kernel density estimates (KDE) of dihedral angle frequencies for one dihedral atom group as violin plots, using as input the augmented - :class:`pandas.DataFrame` from :func:`~mdpow.workflows.dihedrals.periodic_angle_padding`. + :class:`pandas.DataFrame` from + :func:`~mdpow.workflows.dihedrals.periodic_angle_padding`. Output is converted to SVG by :func:`~mdpow.workflows.dihedrals.build_svg` - and final output is saved as PDF by :func:`~mdpow.workflows.dihedrals.plot_dihedral_violins` + and final output is saved as PDF by + :func:`~mdpow.workflows.dihedrals.plot_dihedral_violins` :keywords: @@ -523,13 +525,13 @@ def dihedral_violins(df, width=0.9, solvents=SOLVENTS_DEFAULT, plot_title=None): :func:`~mdpow.workflows.dihedrals.periodic_angle_padding` *width* - width of the violin element (>1 overlaps) - default: 0.9 + width of the violin element (>1 overlaps); default: 0.9 *solvents* The default solvents are documented under :data:`SOLVENTS_DEFAULT`. - Normally takes a two-tuple, but analysis is compatible with single solvent selections. - Single solvent analyses will result in a figure with fully filled violins for the single solvent. + Normally takes a two-tuple, but analysis is compatible with single + solvent selections. Single solvent analyses will result in a figure + with fully filled violins for the single solvent. *plot_title* generated by :func:`~mdpow.workflows.dihedrals.build_svg` using @@ -619,9 +621,8 @@ def build_svg( solvents=SOLVENTS_DEFAULT, width=0.9, ): - """Converts and combines figure components into an - SVG object to be converted and saved as a publication - quality PDF. + """Converts and combines figure components into an SVG object to be + converted and saved as a publication quality PDF. :keywords: @@ -629,14 +630,13 @@ def build_svg( :class:`rdkit.Chem.rdchem.Mol` object converted from `solute` *molname* - molecule name to be used for labelling - plots, if different from `resname` - (in this case, carried over from an upstream - decision between the two) + molecule name to be used for labelling plots, if different from + `resname` (in this case, carried over from an upstream decision between + the two) *name_index_pairs* - dictionary with key-value pair for dihedral atom group, - atom indices, and bond indices + dictionary with key-value pair for dihedral atom group, atom indices, + and bond indices .. seealso:: :func:`~mdpow.workflows.dihedrals.get_paired_indices` @@ -647,12 +647,12 @@ def build_svg( *solvents* The default solvents are documented under :data:`SOLVENTS_DEFAULT`. - Normally takes a two-tuple, but analysis is compatible with single solvent selections. - Single solvent analyses will result in a figure with fully filled violins for the single solvent. + Normally takes a two-tuple, but analysis is compatible with single + solvent selections. Single solvent analyses will result in a figure + with fully filled violins for the single solvent. *width* - width of the violin element (>1 overlaps) - default: 0.9 + width of the violin element (>1 overlaps); default: 0.9 :returns: From fb2fc61a4475c708bf0f38d0d01b0cf1b02bcb4f Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 14:03:02 -0700 Subject: [PATCH 41/49] change Python support to 3.10 - 3.12 - close #283 #286 - added: Python 3.11, 3.12 - removed: Python 3.9 --- .github/workflows/ci.yaml | 15 +++++++++------ CHANGES | 5 +++-- INSTALL.rst | 2 +- README.rst | 2 +- setup.py | 3 ++- 5 files changed, 16 insertions(+), 11 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index ec0873e6..a3bb9859 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -26,19 +26,22 @@ jobs: strategy: fail-fast: false matrix: - # only test all GROMACS version on the oldest and latest - # Python to keep the testing matrix manageable and only use 2 - # macos runners (latest GROMACS, oldest and latest Python) + # only test all GROMACS version on the latest + # Python to keep the testing matrix manageable and only use 1 + # macos runners (latest GROMACS, latest Python) os: [ubuntu-latest] - python-version: ["3.10"] + python-version: ["3.12"] gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1"] include: - os: ubuntu-latest - python-version: "3.9" + python-version: "3.10" gromacs-version: "2023.1" + - os: ubuntu-latest + python-version: "3.11" + gromacs-version: "2023.1" - os: macos-latest - python-version: "3.10" + python-version: "3.12" gromacs-version: "2023.1" env: diff --git a/CHANGES b/CHANGES index edef0a47..d0728f61 100644 --- a/CHANGES +++ b/CHANGES @@ -14,8 +14,9 @@ Changes now always uses Cartwright's approach to compute the last interval instead of the old `even="last"` behavior. This change **may lead to small numerical differences in output** (#281) -* added support for Python 3.10 (#202) -* dropped testing/support for Python 3.8 (#281), 3.7 (#248). 3.6 (PR #220, #202) +* added testing/support for Python 3.10 (#202) to 3.12 (#283) +* dropped testing/support for Python 3.9 (#286), 3.8 (#281), 3.7 (#248), + 3.6 (PR #220, #202) * support Gromacs 2022.4 and 2023.1 (#256) * use pymbar >= 4 and alchemlyb >= 2 (#246) * for ensemble.EnsembleAnalysis._single_frame() diff --git a/INSTALL.rst b/INSTALL.rst index 093a4740..fd39e996 100644 --- a/INSTALL.rst +++ b/INSTALL.rst @@ -28,7 +28,7 @@ GROMACS_. Conda environment with pre-requisites ------------------------------------- -Make a conda environment with the latest packages for Python 3.8 or +Make a conda environment with the latest packages for Python 3.10 or higher with the name *mdpow*; this installs the larger dependencies that are pre-requisites for MDPOW:: diff --git a/README.rst b/README.rst index 7c4e37c1..0a91232f 100644 --- a/README.rst +++ b/README.rst @@ -46,7 +46,7 @@ Installation ------------ See `INSTALL`_ for detailed instructions. MDPOW currently supports and -is tested with Python 3.8 to 3.10. +is tested with Python 3.10 to 3.12. You will also need `Gromacs`_ (currently tested with versions 4.6.5, 2018, 2020, 2021, 2022, 2023 but 2016 and 2019 should also work). diff --git a/setup.py b/setup.py index 2eeb6740..bcdccb35 100644 --- a/setup.py +++ b/setup.py @@ -27,8 +27,9 @@ "Operating System :: MacOS :: MacOS X", "Programming Language :: Python", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "Programming Language :: Python :: 3.12", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Physics", ], From 3cc14d492e2697ee5e8f27e5ad47e9148964ca72 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 14:15:46 -0700 Subject: [PATCH 42/49] test with GROMACS 2024.3 --- .github/workflows/ci.yaml | 8 ++++---- CHANGES | 2 +- README.rst | 2 +- doc/sphinx/source/index.txt | 3 ++- 4 files changed, 8 insertions(+), 7 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index a3bb9859..820a9521 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -32,17 +32,17 @@ jobs: os: [ubuntu-latest] python-version: ["3.12"] - gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1"] + gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1", "2024.3"] include: - os: ubuntu-latest python-version: "3.10" - gromacs-version: "2023.1" + gromacs-version: "2024.3" - os: ubuntu-latest python-version: "3.11" - gromacs-version: "2023.1" + gromacs-version: "2024.3" - os: macos-latest python-version: "3.12" - gromacs-version: "2023.1" + gromacs-version: "2024.3" env: MPLBACKEND: agg diff --git a/CHANGES b/CHANGES index d0728f61..2264e8d6 100644 --- a/CHANGES +++ b/CHANGES @@ -17,7 +17,7 @@ Changes * added testing/support for Python 3.10 (#202) to 3.12 (#283) * dropped testing/support for Python 3.9 (#286), 3.8 (#281), 3.7 (#248), 3.6 (PR #220, #202) -* support Gromacs 2022.4 and 2023.1 (#256) +* support Gromacs 2022.4 and 2023.1 (#256) and 2024.3 (PR #290) * use pymbar >= 4 and alchemlyb >= 2 (#246) * for ensemble.EnsembleAnalysis._single_frame() changed 'pass' to 'raise NotImplementedError' (#216) diff --git a/README.rst b/README.rst index 0a91232f..e95f999d 100644 --- a/README.rst +++ b/README.rst @@ -49,7 +49,7 @@ See `INSTALL`_ for detailed instructions. MDPOW currently supports and is tested with Python 3.10 to 3.12. You will also need `Gromacs`_ (currently tested with versions 4.6.5, -2018, 2020, 2021, 2022, 2023 but 2016 and 2019 should also work). +2018, 2020, 2021, 2022, 2023, 2024 but 2016 and 2019 should also work). Development version diff --git a/doc/sphinx/source/index.txt b/doc/sphinx/source/index.txt index b5a3d884..a1802482 100644 --- a/doc/sphinx/source/index.txt +++ b/doc/sphinx/source/index.txt @@ -46,7 +46,8 @@ software package [#GromacsWrapperFramework]_. MDPOW is tested with * Gromacs 2020.6 * Gromacs 2021.1 * Gromacs 2022.4 -* Gromacs 2023.1 +* Gromacs 2023.1 +* Gromacs 2024.3 but versions 5.x, 2016.x, and 2019.x should also work. It should be possible to use any of these Gromacs versions without From 084a2b7c6955833d34365d9420151cbd138ae2e8 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 14:46:06 -0700 Subject: [PATCH 43/49] fix inclusion of files in package updated MANIFEST.in so that the correct files are included; removed docs from package to keep it smaller --- MANIFEST.in | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/MANIFEST.in b/MANIFEST.in index 683b565b..3e54d25b 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,7 +1,5 @@ -include setup.py setup.cfg COPYING INSTALL README.rst AUTHORS CHANGES -recursive-include doc *.html *.css *.js *.txt *.inv *.png +include setup.py setup.cfg COPYING INSTALL.rst README.rst AUTHORS CHANGES graft mdpow/templates/ graft mdpow/top/ -graft mdpow/top/oplsaa.ff/ include versioneer.py include mdpow/_version.py From dd787f7107ab41c58840deb96080fdb366a0546d Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 14:59:32 -0700 Subject: [PATCH 44/49] removed deprecated/removed setuptools tests_require --- setup.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/setup.py b/setup.py index bcdccb35..afc3ff10 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,6 @@ # Copyright (c) 2010 Oliver Beckstein # Released under the GNU Public License 3 (or higher, your choice) -import sys from setuptools import setup, find_packages import versioneer @@ -77,6 +76,6 @@ "pypdf", ], # setup_requires=['pytest-runner',], - tests_require=["pytest", "pybol", "py"], + # tests_require=["pytest", "pybol", "py"], zip_safe=True, ) From c7199144098f88e0db53c901a7bf7bc6259d1246 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 14:37:53 -0700 Subject: [PATCH 45/49] auto-deploy GHA workflow Use MDAnalysis/pypi-deployment action. --- .github/workflows/deploy.yaml | 57 +++++++++++++++++++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 .github/workflows/deploy.yaml diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml new file mode 100644 index 00000000..c3a5ed5e --- /dev/null +++ b/.github/workflows/deploy.yaml @@ -0,0 +1,57 @@ +name: Build and upload to PyPi + +on: + push: + tags: + - "*" + release: + types: + - published + +jobs: + test_pypi_push: + environment: + name: TestPyPi + url: https://test.pypi.org/p/MDPOW + permissions: + id-token: write + if: | + github.repository == 'Becksteinlab/MDPOW' && + (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) + name: "TestPyPi: Build and upload pure Python wheels" + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v4 + + - name: testpypi_deploy + uses: MDAnalysis/pypi-deployment@main + if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/') + with: + test_submission: true + package_name: 'MDPOW' + module_name: 'mdpow' + tests: false + + pypi_push: + environment: + name: PyPi + url: https://pypi.org/p/MDPOW + permissions: + id-token: write + if: | + github.repository == 'Becksteinlab/MDPOW' && + (github.event_name == 'release' && github.event.action == 'published') + name: "PyPi: Build and upload pure Python wheels" + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v4 + + - name: pypi_deploy + uses: MDAnalysis/pypi-deployment@main + if: github.event_name == 'release' && github.event.action == 'published' + with: + package_name: 'MDPOW' + module_name: 'gromacs' + tests: false From 3c0b00c275a2f692cc40ef8da36c6a4a8799b5c9 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 19:15:12 -0700 Subject: [PATCH 46/49] added tests and docs for mdpow.restart - add tests for mdpow.restart - clarified docs for Journal and Journalled - update CHANGES --- CHANGES | 1 + mdpow/restart.py | 27 ++++-- mdpow/tests/test_journals.py | 175 +++++++++++++++++++++++++++++++++++ 3 files changed, 196 insertions(+), 7 deletions(-) create mode 100644 mdpow/tests/test_journals.py diff --git a/CHANGES b/CHANGES index 2264e8d6..63161515 100644 --- a/CHANGES +++ b/CHANGES @@ -68,6 +68,7 @@ Fixes * fix rcoulomb in CHARMM energy minimization MDP template file (PR #210) * fix ensemble.EnsembleAnalysis.check_groups_from_common_ensemble (#212) * updated versioneer (#285) +* fix that simulation stages cannot be restarted after error (#272) 2022-01-03 0.8.0 diff --git a/mdpow/restart.py b/mdpow/restart.py index d6dafdf5..25c09133 100644 --- a/mdpow/restart.py +++ b/mdpow/restart.py @@ -116,7 +116,7 @@ def incomplete(self): def incomplete(self, stage): if not stage in self.stages: raise ValueError( - "can only assign a registered stage from %(stages)r" % vars(self) + "Can only assign a registered stage from %(stages)r" % vars(self) ) self.__incomplete = stage @@ -157,7 +157,16 @@ def has_completed(self, stage): return stage in self.history def has_not_completed(self, stage): - """Returns ``True`` if the *stage* had been started but not completed yet.""" + """Returns ``True`` if the *stage* had been started but not completed yet. + + This is subtly different from ``not`` :func:`has_completed` in + that two things have to be true: + + 1. No stage is active (which is the case when a restart is attempted). + 2. The `stage` has not been completed previously (i.e., + :func:`has_completed` returns ``False``) + + """ return self.current is None and not self.has_completed(stage) def clear(self): @@ -190,13 +199,14 @@ def __init__(self, *args, **kwargs): len(self.journal.history) except AttributeError: self.journal = Journal(self.protocols) - super(Journalled, self).__init__(*args, **kwargs) + super().__init__(*args, **kwargs) def get_protocol(self, protocol): """Return method for *protocol*. - If *protocol* is a real method of the class then the method is - returned. + returned. This method should implement its own use of + :meth:`Journal.start` and :meth:`Journal.completed`. - If *protocol* is a registered protocol name but no method of the name exists (i.e. *protocol* is a "dummy protocol") then @@ -205,9 +215,12 @@ def get_protocol(self, protocol): .. function:: dummy_protocol(func, *args, **kwargs) - Runs *func* with the arguments and keywords between calls - to :meth:`Journal.start` and :meth:`Journal.completed`, - with the stage set to *protocol*. + Runs *func* with the arguments and keywords between calls to + :meth:`Journal.start` and :meth:`Journal.completed`, with the + stage set to *protocol*. + + The function should return ``True`` on success and ``False`` on + failure. - Raises a :exc:`ValueError` if the *protocol* is not registered (i.e. not found in :attr:`Journalled.protocols`). diff --git a/mdpow/tests/test_journals.py b/mdpow/tests/test_journals.py new file mode 100644 index 00000000..f324fa7e --- /dev/null +++ b/mdpow/tests/test_journals.py @@ -0,0 +1,175 @@ +import pytest + +from mdpow import restart + + +@pytest.fixture +def journal(): + return restart.Journal(["pre", "main", "post"]) + + +class TestJournal: + def test_full_sequence(self, journal): + journal.start("pre") + assert journal.current == "pre" + journal.completed("pre") + + journal.start("main") + assert journal.current == "main" + journal.completed("main") + + journal.start("post") + assert journal.current == "post" + journal.completed("post") + + def test_set_wrong_stage_ValueError(self, journal): + with pytest.raises(ValueError, match="Can only assign a registered stage"): + journal.start("BEGIN !") + + def test_JournalSequenceError_no_completion(self, journal): + with pytest.raises(restart.JournalSequenceError, match="Cannot start stage"): + journal.start("pre") + assert journal.current == "pre" + + journal.start("main") + + @pytest.mark.xfail + def test_JournalSequenceError_skip_stage(self, journal): + # Currently allows skipping a stage and does not enforce ALL previous + # stages to have completed. + with pytest.raises(restart.JournalSequenceError, match="Cannot start stage"): + journal.start("pre") + assert journal.current == "pre" + journal.completed("pre") + + journal.start("post") + + def test_start_idempotent(self, journal): + # test that start() can be called multiple time (#278) + journal.start("pre") + journal.start("pre") + assert journal.current == "pre" + + def test_incomplete_known_stage(self, journal): + journal.incomplete = "main" + assert journal.incomplete == "main" + + def test_incomplete_unknown_stage_ValueError(self, journal): + with pytest.raises(ValueError, match="Can only assign a registered stage from"): + journal.incomplete = "BEGIN !" + + def test_clear(self, journal): + journal.start("pre") + journal.completed("pre") + journal.start("main") + # manually setting incomplete + journal.incomplete = journal.current + + assert journal.current == "main" + assert journal.incomplete == journal.current + + journal.clear() + assert journal.current is None + assert journal.incomplete is None + + def test_history(self, journal): + journal.start("pre") + journal.completed("pre") + journal.start("main") + journal.completed("main") + journal.start("post") + + # completed stages + assert journal.history == ["pre", "main"] + + def test_history_del(self, journal): + journal.start("pre") + journal.completed("pre") + journal.start("main") + journal.completed("main") + assert journal.history + + del journal.history + assert journal.history == [] + + def test_has_completed(self, journal): + journal.start("pre") + journal.completed("pre") + + assert journal.has_completed("pre") + assert not journal.has_completed("main") + + def test_has_not_completed(self, journal): + journal.start("pre") + journal.completed("pre") + journal.start("main") + # simulate crash/restart + del journal.current + + assert journal.has_not_completed("main") + assert not journal.has_not_completed("pre") + + +# need a real class so that it can be pickled later +class JournalledMemory(restart.Journalled): + # divide is a dummy protocol + protocols = ["divide", "multiply"] + + def __init__(self): + self.memory = 1 + super().__init__() + + def multiply(self, x): + self.journal.start("multiply") + self.memory *= x + self.journal.completed("multiply") + + +@pytest.fixture +def journalled(): + return JournalledMemory() + + +class TestJournalled: + @staticmethod + def divide(m, x): + return m.memory / x + + def test_get_protocol_of_class(self, journalled): + f = journalled.get_protocol("multiply") + f(10) + assert journalled.memory == 10 + assert journalled.journal.has_completed("multiply") + + def test_get_protocol_dummy(self, journalled): + dummy_protocol = journalled.get_protocol("divide") + result = dummy_protocol(self.divide, journalled, 10) + + assert result == 1 / 10 + assert journalled.journal.has_completed("divide") + + def test_get_protocol_dummy_incomplete(self, journalled): + dummy_protocol = journalled.get_protocol("divide") + with pytest.raises(ZeroDivisionError): + result = dummy_protocol(self.divide, journalled, 0) + assert not journalled.journal.has_completed("divide") + + def test_save_load(self, tmp_path): + # instantiate a class that can be pickled (without pytest magic) + journalled = JournalledMemory() + f = journalled.get_protocol("multiply") + f(10) + assert journalled.memory == 10 + + pickle = tmp_path / "memory.pkl" + journalled.save(pickle) + + assert pickle.exists() + + # change instance + f(99) + assert journalled.memory == 10 * 99 + + # reload previous state + journalled.load(pickle) + assert journalled.memory == 10 From 23ed626f98ba007a1a610ae09abddc1bd391cc24 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 10 Oct 2024 21:04:34 -0700 Subject: [PATCH 47/49] finalize 0.9.0 release - update CHANGES - removed @ for handles in AUTHORS for uniform appearance --- AUTHORS | 2 +- CHANGES | 21 +++++++++++++-------- 2 files changed, 14 insertions(+), 9 deletions(-) diff --git a/AUTHORS b/AUTHORS index 19708124..5194606f 100644 --- a/AUTHORS +++ b/AUTHORS @@ -42,4 +42,4 @@ their first commit. GitHub handle is optional. 2023 ---- -- Alexander Moriarty (@a-ws-m) +- Alexander Moriarty (a-ws-m) diff --git a/CHANGES b/CHANGES index 63161515..cd21c52e 100644 --- a/CHANGES +++ b/CHANGES @@ -5,7 +5,7 @@ CHANGES for MDPOW Add summary of changes for each release. Use ISO 8061 dates. Reference GitHub issues numbers and PR numbers. -2024-??-?? 0.9.0 +2024-10-10 0.9.0 cadeduckworth, orbeckst, VOD555, a-ws-m Changes @@ -30,16 +30,21 @@ Changes * internal log_banner() now uses logger as argument (PR #247) * use `black` formatter for codebase (#271) * implemented `forcefields.Forcefield` class (#267) - - facilitates users using non-default forcefields without changing package code + - facilitates users using non-default forcefields without changing package + code - `equil.Simulation` has new `ff_class` argument - - each `Forcefield` has unique `default_water_model`, replacing global `DEFAULT_WATER_MODEL` - - `get_solvent_model()` and `get_solvent_identifier()` take either `str` or `Forcefield` type for the `forcefield` argument - - both functions also use the `Forcefield`-specific `default_water_model` (fixes #112) + - each `Forcefield` has unique `default_water_model`, replacing global + `DEFAULT_WATER_MODEL` + - `get_solvent_model()` and `get_solvent_identifier()` take either `str` or + `Forcefield` type for the `forcefield` argument + - both functions also use the `Forcefield`-specific `default_water_model` + (fixes #112) * `forcefields.DEFAULT_WATER_MODEL` removed (#267) -* changed `system.top` and `system_octwet.top` to act as templates and added `.template` suffix (#267) +* changed `system.top` and `system_octwet.top` to act as templates and added + `.template` suffix (#267) * removed `forcefields.get_ff_paths()` (#267) -* changed `forcefields.get_solvent_identifier()`: will raise `ValueError` instead of returning `None` (#267) - +* changed `forcefields.get_solvent_identifier()`: will raise `ValueError` + instead of returning `None` (#267) Enhancements From bb02461eeebf8f648ea85591bc98c81c7cec1e4b Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Fri, 11 Oct 2024 08:35:08 -0700 Subject: [PATCH 48/49] include test data files in sdist but exclude from wheel - fix #293 - bumped release date to today --- CHANGES | 5 ++++- MANIFEST.in | 6 ++++-- setup.py | 7 +++++++ 3 files changed, 15 insertions(+), 3 deletions(-) diff --git a/CHANGES b/CHANGES index cd21c52e..5e2bf36b 100644 --- a/CHANGES +++ b/CHANGES @@ -5,7 +5,7 @@ CHANGES for MDPOW Add summary of changes for each release. Use ISO 8061 dates. Reference GitHub issues numbers and PR numbers. -2024-10-10 0.9.0 +2024-10-11 0.9.0 cadeduckworth, orbeckst, VOD555, a-ws-m Changes @@ -74,6 +74,9 @@ Fixes * fix ensemble.EnsembleAnalysis.check_groups_from_common_ensemble (#212) * updated versioneer (#285) * fix that simulation stages cannot be restarted after error (#272) +* fix that testing resource data files were not packaged at all; they are now + included with the sdist (tar.gz) (23 MiB) but excluded from the wheel (whl) + (2.3 MiB) (#293) 2022-01-03 0.8.0 diff --git a/MANIFEST.in b/MANIFEST.in index 3e54d25b..93a70fe0 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,5 +1,7 @@ include setup.py setup.cfg COPYING INSTALL.rst README.rst AUTHORS CHANGES +include versioneer.py +include mdpow/_version.py graft mdpow/templates/ graft mdpow/top/ -include versioneer.py -include mdpow/_version.py +graft mdpow/tests/testing_resources/ +global-exclude *.py[cod] \ No newline at end of file diff --git a/setup.py b/setup.py index afc3ff10..32060d44 100644 --- a/setup.py +++ b/setup.py @@ -46,6 +46,8 @@ "scripts/mdpow-solvationenergy", "scripts/mdpow-get-runinput", ], + # exclude large data sets in tests/testing_resources/* + include_package_data=True, package_data={ "mdpow": [ "top/*.dat", @@ -57,6 +59,11 @@ "templates/*", ], }, + exclude_package_data={ + "mdpow.tests": [ + "testing_resources/*", + ] + }, install_requires=[ "numpy>=1.6", "scipy>=1.11.0", From 4a46ac2e696030e30d13f5815a7c4409d29eaf5a Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Fri, 11 Oct 2024 17:04:16 -0700 Subject: [PATCH 49/49] fix in deployment for PyPi --- .github/workflows/deploy.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml index c3a5ed5e..2cc9d7fc 100644 --- a/.github/workflows/deploy.yaml +++ b/.github/workflows/deploy.yaml @@ -53,5 +53,5 @@ jobs: if: github.event_name == 'release' && github.event.action == 'published' with: package_name: 'MDPOW' - module_name: 'gromacs' + module_name: 'mdpow' tests: false