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Gareth Aneurin Tribello
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# Files | ||
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We tried to design PLUMED in such a manner that input/output is done consistently | ||
irrespective of the file type. Most of the files written or read by PLUMED thus follow | ||
the conventions discussed below. | ||
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## Restart | ||
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Whenever the [RESTART](RESTART.md) option is used, all the files written by PLUMED are appended. | ||
This makes it easy to analyze results of simulations performed as a chain of several sub-runs. | ||
Notice that most of the PLUMED textual files have a header. The header is repeated at every | ||
restart. Additionally, several files have time in the first column. PLUMED just takes the value | ||
of the physical time from the MD engine. As such, you could have that time starts again from zero | ||
upon restart or not. | ||
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An exception from this behavior is given by files which are not growing as the simulation proceeds. | ||
For example, grids written with [METAD](METAD.md) with `GRID_WFILE` are overwritten by default during the simulation. | ||
As such, when restarting, there is no point in appending the file. Internally, PLUMED opens the file in append | ||
mode but then rewinds it every time a new grid is dumped. | ||
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## Backup | ||
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Whenever the [RESTART](RESTART.md) option is not used, PLUMED tries to write new files. If an old file | ||
is found in the way, PLUMED takes a backup named "bck.X.filename" where X is a progressive number. | ||
Notice that by default PLUMED only allows a maximum of 100 backup copies for a file. | ||
This behavior can be changed by setting the environment variable `PLUMED_MAXBACKUP` to the desired number | ||
of copies. E.g. export `PLUMED_MAXBACKUP=10` will fail after 10 copies. `PLUMED_MAXBACKUP=-1` will never fail - be careful | ||
since your disk might fill up quickly with this setting. | ||
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# Replica-Suffix Replica suffix | ||
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When running with multiple replicas (e.g., with GROMACS, -multi option) PLUMED adds the replica index as a suffix to | ||
all the files. The following command | ||
will thus print files named COLVAR.0, COLVAR.1, etc for the different replicas. | ||
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```plumed | ||
#SETTINGS NREPLICAS=2 | ||
d: DISTANCE ATOMS=1,2 | ||
PRINT ARG=d FILE=COLVAR | ||
``` | ||
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When reading a file, PLUMED will try to add the suffix. If the file is not found, it will fall back to | ||
the name without suffix. The most important case is the reading of the plumed input file. | ||
If you provide a file for each replica (e.g. plumed.0.dat, plumed.1.dat, etc) you will be able to | ||
setup plumed differently on each replica. | ||
On the other hand, using a single plumed.dat will make all the replicas read the same file. | ||
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>[!CAUTION] | ||
>This rule is true for almost all the files read by PLUMED. As of | ||
>PLUMED version 2.4, the only exception is PDB files, where the replica suffix is not added. | ||
Notice that when PLUMED adds the replica suffix, it recognizes the file extension and add the suffix _before_ the | ||
extension. Before PLUMED 2.2, the only recognized suffix was ".gz". Since 2.2, any suffix with length | ||
less or equal to five letters is recognized. | ||
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This means that if you use the following input in a multi-replica context | ||
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```plumed | ||
#SETTINGS NREPLICAS=2 | ||
d: DISTANCE ATOMS=1,2 | ||
PRINT ARG=d FILE=COLVAR.gz | ||
METAD ARG=d FILE=test.HILLS SIGMA=0.1 HEIGHT=0.1 PACE=100 | ||
``` | ||
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PLUMED will write files named COLVAR.0.gz, COLVAR.1.gz, test.0.HILLS, test.1.HILLS, etc | ||
etc. This is useful since the preserved extension makes it easy | ||
to process the files later. | ||
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Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/CLASSICAL_MDS.tmp
Found broken examples in automatic/CONVERT_TO_FES.tmp
Found broken examples in automatic/COORDINATIONNUMBER.tmp
Found broken examples in automatic/DISTANCE_FROM_CONTOUR.tmp
Found broken examples in automatic/DUMPCUBE.tmp
Found broken examples in automatic/DUMPGRID.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/FIND_CONTOUR.tmp
Found broken examples in automatic/FIND_CONTOUR_SURFACE.tmp
Found broken examples in automatic/FIND_SPHERICAL_CONTOUR.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GPROPERTYMAP.tmp
Found broken examples in automatic/HISTOGRAM.tmp
Found broken examples in automatic/INTERPOLATE_GRID.tmp
Found broken examples in automatic/LOCAL_AVERAGE.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/METATENSOR.tmp
Found broken examples in automatic/MULTICOLVARDENS.tmp
Found broken examples in automatic/PCA.tmp
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Found broken examples in automatic/PYCVINTERFACE.tmp
Found broken examples in automatic/PYTHONFUNCTION.tmp
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Found broken examples in automatic/QUATERNION.tmp
Found broken examples in automatic/REWEIGHT_BIAS.tmp
Found broken examples in automatic/REWEIGHT_METAD.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_LINEAR_PROJ.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_MAHA_DIST.tmp
Found broken examples in AnalysisPP.md
Found broken examples in CollectiveVariablesPP.md
Found broken examples in MiscelaneousPP.md