# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56622176617384*${_u_distance} variable latticeconst_converted equal 3.56622176617384*1 lattice bcc ${latticeconst_converted} lattice bcc 3.56622176617384 Lattice spacing in x,y,z = 3.56622 3.56622 3.56622 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6622 35.6622 35.6622) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000571012 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45354.986194987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45354.986194987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45354.986194987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45354.986194987/(1*1*${_u_distance}) variable V0_metal equal 45354.986194987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45354.986194987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45354.986194987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -109206.8 -109206.8 -109272.21 -109272.21 253.15 253.15 45354.986 45354.986 1540.4823 1540.4823 1000 -111370.16 -111370.16 -111456.93 -111456.93 335.83934 335.83934 44963.186 44963.186 -4798.8539 -4798.8539 Loop time of 33.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.307 hours/ns, 29.845 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.605 | 32.605 | 32.605 | 0.0 | 97.31 Neigh | 0.3702 | 0.3702 | 0.3702 | 0.0 | 1.10 Comm | 0.22334 | 0.22334 | 0.22334 | 0.0 | 0.67 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24908 | 0.24908 | 0.24908 | 0.0 | 0.74 Other | | 0.059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17988 ave 17988 max 17988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.2118e+06 ave 3.2118e+06 max 3.2118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3211796 Ave neighs/atom = 1605.9 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -111370.16 -111370.16 -111456.93 -111456.93 335.83934 335.83934 44963.186 44963.186 -4798.8539 -4798.8539 2000 -111422.01 -111422.01 -111488.68 -111488.68 258.00686 258.00686 44948.854 44948.854 102.40693 102.40693 Loop time of 34.4117 on 1 procs for 1000 steps with 2000 atoms Performance: 2.511 ns/day, 9.559 hours/ns, 29.060 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.972 | 33.972 | 33.972 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23159 | 0.23159 | 0.23159 | 0.0 | 0.67 Output | 0.020096 | 0.020096 | 0.020096 | 0.0 | 0.06 Modify | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.37 Other | | 0.05907 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17991 ave 17991 max 17991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21577e+06 ave 3.21577e+06 max 3.21577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3215770 Ave neighs/atom = 1607.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -111422.01 -111422.01 -111488.68 -111488.68 258.00686 258.00686 44948.854 44948.854 102.40693 102.40693 3000 -111533.83 -111533.83 -111591.95 -111591.95 224.9294 224.9294 44920.997 44920.997 2372.6261 2372.6261 Loop time of 34.7136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.489 ns/day, 9.643 hours/ns, 28.807 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.098 | 34.098 | 34.098 | 0.0 | 98.23 Neigh | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.42 Comm | 0.32224 | 0.32224 | 0.32224 | 0.0 | 0.93 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.37 Other | | 0.01981 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18029 ave 18029 max 18029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21782e+06 ave 3.21782e+06 max 3.21782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217822 Ave neighs/atom = 1608.91 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -111533.83 -111533.83 -111591.95 -111591.95 224.9294 224.9294 44920.997 44920.997 2372.6261 2372.6261 4000 -111515.17 -111515.17 -111592.04 -111592.04 297.48774 297.48774 44944.171 44944.171 -11528.39 -11528.39 Loop time of 39.9262 on 1 procs for 1000 steps with 2000 atoms Performance: 2.164 ns/day, 11.091 hours/ns, 25.046 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.271 | 39.271 | 39.271 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33166 | 0.33166 | 0.33166 | 0.0 | 0.83 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24421 | 0.24421 | 0.24421 | 0.0 | 0.61 Other | | 0.07926 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18021 ave 18021 max 18021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21845e+06 ave 3.21845e+06 max 3.21845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218452 Ave neighs/atom = 1609.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -111515.17 -111515.17 -111592.04 -111592.04 297.48774 297.48774 44944.171 44944.171 -11528.39 -11528.39 5000 -111521.99 -111521.99 -111585.02 -111585.02 243.93555 243.93555 44934.288 44934.288 -4156.5154 -4156.5154 Loop time of 40.7208 on 1 procs for 1000 steps with 2000 atoms Performance: 2.122 ns/day, 11.311 hours/ns, 24.557 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.143 | 40.143 | 40.143 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32161 | 0.32161 | 0.32161 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2175 | 0.2175 | 0.2175 | 0.0 | 0.53 Other | | 0.03898 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17989 ave 17989 max 17989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21657e+06 ave 3.21657e+06 max 3.21657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216568 Ave neighs/atom = 1608.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 258.286917036884, Press = 45.8829760836787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -111521.99 -111521.99 -111585.02 -111585.02 243.93555 243.93555 44934.288 44934.288 -4156.5154 -4156.5154 6000 -111524.27 -111524.27 -111588.86 -111588.86 250.0017 250.0017 44927.697 44927.697 380.41406 380.41406 Loop time of 39.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.177 ns/day, 11.022 hours/ns, 25.201 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.174 | 39.174 | 39.174 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21113 | 0.21113 | 0.21113 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27602 | 0.27602 | 0.27602 | 0.0 | 0.70 Other | | 0.01882 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17999 ave 17999 max 17999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21739e+06 ave 3.21739e+06 max 3.21739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217394 Ave neighs/atom = 1608.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.980091664759, Press = 13.2210217781685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -111524.27 -111524.27 -111588.86 -111588.86 250.0017 250.0017 44927.697 44927.697 380.41406 380.41406 7000 -111520.72 -111520.72 -111584.44 -111584.44 246.62126 246.62126 44925.239 44925.239 1782.9514 1782.9514 Loop time of 38.7037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.751 hours/ns, 25.837 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.124 | 38.124 | 38.124 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.321 | 0.321 | 0.321 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21974 | 0.21974 | 0.21974 | 0.0 | 0.57 Other | | 0.03895 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18003 ave 18003 max 18003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21776e+06 ave 3.21776e+06 max 3.21776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217762 Ave neighs/atom = 1608.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247831589329, Press = -8.05195791020686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -111520.72 -111520.72 -111584.44 -111584.44 246.62126 246.62126 44925.239 44925.239 1782.9514 1782.9514 8000 -111525.99 -111525.99 -111588.24 -111588.24 240.91346 240.91346 44939.176 44939.176 -9027.2743 -9027.2743 Loop time of 39.1994 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.889 hours/ns, 25.511 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.527 | 38.527 | 38.527 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27211 | 0.27211 | 0.27211 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36112 | 0.36112 | 0.36112 | 0.0 | 0.92 Other | | 0.03898 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18001 ave 18001 max 18001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21808e+06 ave 3.21808e+06 max 3.21808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218082 Ave neighs/atom = 1609.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.513148794605, Press = -6.54731712451247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -111525.99 -111525.99 -111588.24 -111588.24 240.91346 240.91346 44939.176 44939.176 -9027.2743 -9027.2743 9000 -111520.2 -111520.2 -111589.96 -111589.96 269.95536 269.95536 44921.627 44921.627 4254.4033 4254.4033 Loop time of 38.7742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.771 hours/ns, 25.790 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.283 | 38.283 | 38.283 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18112 | 0.18112 | 0.18112 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25065 | 0.25065 | 0.25065 | 0.0 | 0.65 Other | | 0.05915 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17991 ave 17991 max 17991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21662e+06 ave 3.21662e+06 max 3.21662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216624 Ave neighs/atom = 1608.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.287360903991, Press = 5.37349594528511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -111520.2 -111520.2 -111589.96 -111589.96 269.95536 269.95536 44921.627 44921.627 4254.4033 4254.4033 10000 -111525.78 -111525.78 -111588.12 -111588.12 241.29321 241.29321 44931.952 44931.952 -3403.8112 -3403.8112 Loop time of 39.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.015 hours/ns, 25.218 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.1 | 39.1 | 39.1 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29201 | 0.29201 | 0.29201 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21027 | 0.21027 | 0.21027 | 0.0 | 0.53 Other | | 0.05235 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18009 ave 18009 max 18009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21712e+06 ave 3.21712e+06 max 3.21712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217118 Ave neighs/atom = 1608.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44927.656091129 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0