diff --git a/calphy/alchemy.py b/calphy/alchemy.py index f150e01..c600ab0 100644 --- a/calphy/alchemy.py +++ b/calphy/alchemy.py @@ -243,7 +243,9 @@ def run_integration(self, iteration=1): lmp = ph.read_dump(lmp, conf, species=self.options["nelements"]) #set up hybrid potential - lmp = ph.set_double_hybrid_potential(lmp, self.options, self.pair_style, self.pair_coeff) + #here we only need to set one potential + lmp = ph.set_potential(lmp, self.options) + #lmp = ph.set_double_hybrid_potential(lmp, self.options, self.pair_style, self.pair_coeff) #remap the box to get the correct pressure lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz) @@ -256,7 +258,43 @@ def run_integration(self, iteration=1): lmp.command("fix f1 all nvt temp %f %f %f"%(self.t, self.t, self.options["md"]["tdamp"])) + lmp.command("thermo_style custom step pe") + lmp.command("thermo 1000") + lmp.command("run %d"%self.options["md"]["te"]) + #equilibration run is over + + #--------------------------------------------------------------- + # FWD cycle + #--------------------------------------------------------------- + lmp.command("variable flambda equal ramp(${li},${lf})") + lmp.command("variable blambda equal ramp(${lf},${li})") + + #lmp.command("pair_style hybrid/scaled v_flambda %s v_blambda ufm 7.5"%self.options["md"]["pair_style"]) + # Compute pair definitions + if self.pair_style[0] == self.pair_style[1]: + pc = self.pair_coeff[0] + pcraw = pc.split() + pc1 = " ".join([*pcraw[:2], *[self.pair_style[0],], "1", *pcraw[2:]]) + pc = self.pair_coeff[1] + pcraw = pc.split() + pc2 = " ".join([*pcraw[:2], *[self.pair_style[1],], "2", *pcraw[2:]]) + else: + pc = self.pair_coeff[0] + pcraw = pc.split() + pc1 = " ".join([*pcraw[:2], *[self.pair_style[0],], *pcraw[2:]]) + pc = self.pair_coeff[1] + pcraw = pc.split() + pc2 = " ".join([*pcraw[:2], *[self.pair_style[1],], *pcraw[2:]]) + + + lmp.command("pair_style hybrid/scaled v_flambda %s v_blambda %s"%(self.pair_style[0], + self.pair_style[1])) + lmp.command("pair_coeff %s"%pc1) + lmp.command("pair_coeff %s"%pc2) + + + #apply pair force commands if self.pair_style[0] == self.pair_style[1]: lmp.command("compute c1 all pair %s 1"%self.pair_style[0]) lmp.command("compute c2 all pair %s 2"%self.pair_style[1]) @@ -264,6 +302,7 @@ def run_integration(self, iteration=1): lmp.command("compute c1 all pair %s"%self.pair_style[0]) lmp.command("compute c2 all pair %s"%self.pair_style[1]) + # Output variables. lmp.command("variable step equal step") lmp.command("variable dU1 equal c_c1/atoms") # Driving-force obtained from NEHI procedure. @@ -274,84 +313,72 @@ def run_integration(self, iteration=1): lmp.command("thermo 1000") - # Turn one second potential - lmp.command("variable zero equal 0") + #save the necessary items to a file: first step + lmp.command("fix f2 all print 1 \"${dU1} ${dU2} ${flambda}\" screen no file forward_%d.dat"%iteration) + lmp.command("run %d"%self.options["md"]["ts"]) - if self.pair_style[0] == self.pair_style[1]: - lmp.command("fix f0 all adapt 0 pair %s:2 scale * * v_zero"%self.pair_style[1]) - else: - lmp.command("fix f0 all adapt 0 pair %s scale * * v_zero"%self.pair_style[1]) - - #do a short run and unfix - lmp.command("run 0") - lmp.command("unfix f0") - # Equilibriate the stucture - lmp.command("run %d"%self.options["md"]["te"]) + #now equilibrate at the second potential + lmp.command("unfix f2") + lmp.command("uncompute c1") + lmp.command("uncompute c2") - #save the necessary items to a file: first step - lmp.command("print \"${dU1} ${dU2} ${li}\" file forward_%d.dat"%iteration) + + lmp.command("pair_style %s"%self.pair_style[1]) + lmp.command("pair_coeff %s"%self.pair_coeff[1]) + + # Thermo output. + lmp.command("thermo_style custom step pe") + lmp.command("thermo 1000") + + #run eqbrm run + lmp.command("run %d"%self.options["md"]["te"]) + - #Forward switching : i to f - lmp.command("variable lambda_p1 equal ramp(${li},${lf})") - lmp.command("variable lambda_p2 equal ramp(${lf},${li})") + #reverse switching + lmp.command("variable flambda equal ramp(${lf},${li})") + lmp.command("variable blambda equal ramp(${li},${lf})") + + + lmp.command("pair_style hybrid/scaled v_flambda %s v_blambda %s"%(self.pair_style[0], + self.pair_style[1])) + lmp.command("pair_coeff %s"%pc1) + lmp.command("pair_coeff %s"%pc2) - #first potential - if self.pair_style[0] == self.pair_style[1]: - lmp.command("fix f3 all adapt 1 pair %s:1 scale * * v_lambda_p1"%self.pair_style[0]) - else: - lmp.command("fix f3 all adapt 1 pair %s scale * * v_lambda_p1"%self.pair_style[0]) - #second potential + #apply pair force commands if self.pair_style[0] == self.pair_style[1]: - lmp.command("fix f4 all adapt 1 pair %s:2 scale * * v_lambda_p2"%self.pair_style[1]) + lmp.command("compute c1 all pair %s 1"%self.pair_style[0]) + lmp.command("compute c2 all pair %s 2"%self.pair_style[1]) else: - lmp.command("fix f4 all adapt 1 pair %s scale * * v_lambda_p2"%self.pair_style[1]) - - #now run forward switching - lmp.command("fix f5 all print 1 \"${dU1} ${dU2} ${lambda_p1}\" screen no append forward_%d.dat"%iteration) - lmp.command("run %d"%self.options["md"]["ts"]) + lmp.command("compute c1 all pair %s"%self.pair_style[0]) + lmp.command("compute c2 all pair %s"%self.pair_style[1]) - #unfix everything - lmp.command("unfix f3") - lmp.command("unfix f4") - lmp.command("unfix f5") - # Equilibriate at the second - lmp.command("run %d"%self.options["md"]["te"]) + # Output variables. + lmp.command("variable step equal step") + lmp.command("variable dU1 equal c_c1/atoms") # Driving-force obtained from NEHI procedure. + lmp.command("variable dU2 equal c_c2/atoms") - #print initial header - lmp.command("print \"${dU1} ${dU2} ${lf}\" file backward_%d.dat"%iteration) - - #start ramp - lmp.command("variable lambda_p1 equal ramp(${lf},${li})") - lmp.command("variable lambda_p2 equal ramp(${li},${lf})") + # Thermo output. + lmp.command("thermo_style custom step v_dU1 v_dU2") + lmp.command("thermo 1000") - #set up first potential - if self.pair_style[0] == self.pair_style[1]: - lmp.command("fix f3 all adapt 1 pair %s:1 scale * * v_lambda_p1"%self.pair_style[0]) - else: - lmp.command("fix f3 all adapt 1 pair %s scale * * v_lambda_p1"%self.pair_style[0]) - - #second potential - if self.pair_style[0] == self.pair_style[1]: - lmp.command("fix f4 all adapt 1 pair %s:2 scale * * v_lambda_p2"%self.pair_style[1]) - else: - lmp.command("fix f4 all adapt 1 pair %s scale * * v_lambda_p2"%self.pair_style[1]) - - #perform switching calculations - lmp.command("fix f5 all print 1 \"${dU1} ${dU2} ${lambda_p1}\" screen no append backward_%d.dat"%iteration) + + #save the necessary items to a file: first step + lmp.command("fix f2 all print 1 \"${dU1} ${dU2} ${flambda}\" screen no file backward_%d.dat"%iteration) lmp.command("run %d"%self.options["md"]["ts"]) - #unfix - lmp.command("unfix f3") - lmp.command("unfix f4") - lmp.command("unfix f5") - - #close LAMMPS object + + #now equilibrate at the second potential + lmp.command("unfix f2") + lmp.command("uncompute c1") + lmp.command("uncompute c2") + lmp.close() + def thermodynamic_integration(self): """ Calculate free energy after integration step diff --git a/calphy/integrators.py b/calphy/integrators.py index 7982d6a..ec19a90 100644 --- a/calphy/integrators.py +++ b/calphy/integrators.py @@ -219,37 +219,6 @@ def integrate_path(fwdfilename, bkdfilename, nelements=1, concentration=[1,], us fdui, fdur, flambda = np.loadtxt(fwdfilename, unpack=True, comments="#", usecols=usecols) bdui, bdur, blambda = np.loadtxt(bkdfilename, unpack=True, comments="#", usecols=usecols) - #SOLID HAS NO ISSUES - NO SCALING NEEDED - #THIS IS TEMPORARY - #UFM ENERGY IS NOT SCALED IN LAMMPS-THIS IS WRONG! BUT UNTIL THEN, WE KEEP THIS - if not solid: - #now scale with lambda - # What happens here? - # - Solid is not affected because fix/adapt is not used - # - Liquid : UFM system energy is not scaled with fix:adapt (this is actually wrong, but works for us) - # - Liquid : So we only unscale the system of interest in liquid - # - Alchemy : Both system energies are scaled with fix:adapt, so we need to unscale both - #for i in range(len(fdui)): - # if flambda[i] !=0: - # fdui[i] = fdui[i]/flambda[i] - #for i in range(len(bdui)): - # if blambda[i] !=0: - # bdui[i] = bdui[i]/blambda[i] - - if alchemy: - """ - This is the unscaling happening here - ideally when liquid ufm is fixed, this will not - just be for alchemy, but for all non solid calculations - """ - #this for the ref system : so forward and backard lambdas are reversed! - for i in range(len(fdur)): - if blambda[i] !=0: - fdur[i] = fdur[i]/blambda[i] - for i in range(len(bdur)): - if flambda[i] !=0: - bdur[i] = bdur[i]/flambda[i] - - fdu = fdui - fdur bdu = bdui - bdur diff --git a/examples/example_07/input.yaml b/examples/example_07/input.yaml new file mode 100644 index 0000000..2a7d659 --- /dev/null +++ b/examples/example_07/input.yaml @@ -0,0 +1,25 @@ +element: ['Cu'] +mass: [63.546] +calculations: +- mode: alchemy + temperature: [600] + pressure: [0] + lattice: [FCC] + repeat: [5, 5, 5] + state: [solid] + nsims: 1 + +md: + pair_style: [eam/fs, eam/alloy] + pair_coeff: ["* * ../potentials/Cu1.eam.fs Cu", "* * ../potentials/Cu01.eam.alloy Cu"] + timestep: 0.001 + tdamp: 0.1 + pdamp: 0.1 + te: 10000 + ts: 15000 + +queue: + scheduler: local + cores: 4 + commands: + - conda activate calphy diff --git a/examples/example_07/pot1/input-fe.yaml b/examples/example_07/pot1/input-fe.yaml new file mode 100644 index 0000000..3e27257 --- /dev/null +++ b/examples/example_07/pot1/input-fe.yaml @@ -0,0 +1,25 @@ +element: ['Cu'] +mass: [63.546] +calculations: +- mode: fe + temperature: [600] + pressure: [0] + lattice: [FCC] + repeat: [5, 5, 5] + state: [solid] + nsims: 1 + +md: + pair_style: [eam/fs] + pair_coeff: ["* * ../../potentials/Cu1.eam.fs Cu"] + timestep: 0.001 + tdamp: 0.1 + pdamp: 0.1 + te: 10000 + ts: 15000 + +queue: + scheduler: local + cores: 4 + commands: + - conda activate calphy diff --git a/examples/example_07/pot2/input-fe.yaml b/examples/example_07/pot2/input-fe.yaml new file mode 100644 index 0000000..b793f16 --- /dev/null +++ b/examples/example_07/pot2/input-fe.yaml @@ -0,0 +1,25 @@ +element: ['Cu'] +mass: [63.546] +calculations: +- mode: fe + temperature: [600] + pressure: [0] + lattice: [FCC] + repeat: [5, 5, 5] + state: [solid] + nsims: 1 + +md: + pair_style: [eam/alloy] + pair_coeff: ["* * ../../potentials/Cu01.eam.alloy Cu"] + timestep: 0.001 + tdamp: 0.1 + pdamp: 0.1 + te: 10000 + ts: 15000 + +queue: + scheduler: local + cores: 4 + commands: + - conda activate calphy diff --git a/examples/potentials/Cu1.eam.fs b/examples/potentials/Cu1.eam.fs new file mode 100644 index 0000000..0a486a3 --- /dev/null +++ b/examples/potentials/Cu1.eam.fs @@ -0,0 +1,6006 @@ +Sourse: Cu1 potential from [M.I. Mendelev, M.J. Kramer, C.A. Becker and M. Asta, Phil. Mag. 88, 1723 - 1750 (2008).] +Contact information: mikhail.mendelev@gmail.com +Wednesday, Oct 13, 2010 The potential was taken from v5_7_fcc (in C:\SIMULATION.MD\Cu\Results\V5_7) +1 Cu +10000 3.00000000000000E-0002 10000 6.00000000000000E-0004 6.00000000000000E+0000 +29 6.35460000000000E+0001 3.63908700000000E+0000 fcc +0 -1.73205080756888E-0001 -2.44948974278318E-0001 -3.00000000000000E-0001 -3.46410161513775E-0001 +-3.87298334620742E-0001 -4.24264068711928E-0001 -4.58257569495584E-0001 -4.89897948556636E-0001 -5.19615242270663E-0001 +-5.47722557505166E-0001 -5.74456264653803E-0001 -6.00000000000000E-0001 -6.24499799839840E-0001 -6.48074069840786E-0001 +-6.70820393249937E-0001 -6.92820323027551E-0001 -7.14142842854285E-0001 -7.34846922834953E-0001 -7.54983443527075E-0001 +-7.74596669241483E-0001 -7.93725393319377E-0001 -8.12403840463596E-0001 -8.30662386291807E-0001 -8.48528137423857E-0001 +-8.66025403784439E-0001 -8.83176086632785E-0001 -9.00000000000000E-0001 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