# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999995827675*${_u_distance} variable latticeconst_converted equal 3.519999995827675*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999999582767 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000467062 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_168413969663_000-files/b'library.meam' Ni ./SM_168413969663_000-files/b'Ni.meam' Ni Reading potential file ./SM_168413969663_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_168413969663_000-files/b'Ni.meam' with DATE: 2007-06-11 mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2078449095 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2078449095*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2078449095 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.208 43614.208 3711.0455 3711.0455 1000 -17485.853 -17485.853 -17638.34 -17638.34 294.99658 294.99658 43916.26 43916.26 2607.2447 2607.2447 Loop time of 66.1662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.379 hours/ns, 15.113 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.829 | 65.829 | 65.829 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25761 | 0.25761 | 0.25761 | 0.0 | 0.39 Other | | 0.02001 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17485.853 -17485.853 -17638.34 -17638.34 294.99658 294.99658 43916.26 43916.26 2607.2447 2607.2447 2000 -17491.43 -17491.43 -17642.065 -17642.065 291.41371 291.41371 43945.206 43945.206 1060.2467 1060.2467 Loop time of 68.8139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.115 hours/ns, 14.532 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.415 | 68.415 | 68.415 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14047 | 0.14047 | 0.14047 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23811 | 0.23811 | 0.23811 | 0.0 | 0.35 Other | | 0.01992 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157475 ave 157475 max 157475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314950 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.7375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17491.43 -17491.43 -17642.065 -17642.065 291.41371 291.41371 43945.206 43945.206 1060.2467 1060.2467 3000 -17494.778 -17494.778 -17645.929 -17645.929 292.41065 292.41065 43953.73 43953.73 545.40268 545.40268 Loop time of 64.3172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.866 hours/ns, 15.548 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.038 | 64.038 | 64.038 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.21908 | 0.21908 | 0.21908 | 0.0 | 0.34 Other | | 0.0202 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157395 ave 157395 max 157395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314790 ave 314790 max 314790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314790 Ave neighs/atom = 78.6975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17494.778 -17494.778 -17645.929 -17645.929 292.41065 292.41065 43953.73 43953.73 545.40268 545.40268 4000 -17487.856 -17487.856 -17642.602 -17642.602 299.36639 299.36639 43958.466 43958.466 643.31802 643.31802 Loop time of 64.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.876 hours/ns, 15.539 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.988 | 63.988 | 63.988 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040236 | 0.040236 | 0.040236 | 0.0 | 0.06 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28381 | 0.28381 | 0.28381 | 0.0 | 0.44 Other | | 0.04004 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157285 ave 157285 max 157285 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314570 ave 314570 max 314570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314570 Ave neighs/atom = 78.6425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17487.856 -17487.856 -17642.602 -17642.602 299.36639 299.36639 43958.466 43958.466 643.31802 643.31802 5000 -17495.89 -17495.89 -17645.141 -17645.141 288.73625 288.73625 43938.559 43938.559 1126.2122 1126.2122 Loop time of 69.4936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.304 hours/ns, 14.390 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.072 | 69.072 | 69.072 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26026 | 0.26026 | 0.26026 | 0.0 | 0.37 Other | | 0.06047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157383 ave 157383 max 157383 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314766 ave 314766 max 314766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314766 Ave neighs/atom = 78.6915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 289.995442853569, Press = 136.612637736022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17495.89 -17495.89 -17645.141 -17645.141 288.73625 288.73625 43938.559 43938.559 1126.2122 1126.2122 6000 -17492.172 -17492.172 -17642.526 -17642.526 290.87082 290.87082 43905.894 43905.894 2556.0695 2556.0695 Loop time of 62.0716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.242 hours/ns, 16.110 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.752 | 61.752 | 61.752 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057727 | 0.057727 | 0.057727 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24176 | 0.24176 | 0.24176 | 0.0 | 0.39 Other | | 0.01993 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157442 ave 157442 max 157442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314884 ave 314884 max 314884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314884 Ave neighs/atom = 78.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.33818914379, Press = 12.6141523970098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.172 -17492.172 -17642.526 -17642.526 290.87082 290.87082 43905.894 43905.894 2556.0695 2556.0695 7000 -17489.255 -17489.255 -17639.829 -17639.829 291.29453 291.29453 43920.393 43920.393 2130.4354 2130.4354 Loop time of 68.2782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.966 hours/ns, 14.646 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.778 | 67.778 | 67.778 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080598 | 0.080598 | 0.080598 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39906 | 0.39906 | 0.39906 | 0.0 | 0.58 Other | | 0.02013 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157475 ave 157475 max 157475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314950 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.7375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.959550590649, Press = 13.2838733392582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17489.255 -17489.255 -17639.829 -17639.829 291.29453 291.29453 43920.393 43920.393 2130.4354 2130.4354 8000 -17494.671 -17494.671 -17645.036 -17645.036 290.89045 290.89045 43937.506 43937.506 1105.6963 1105.6963 Loop time of 69.2995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.250 hours/ns, 14.430 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.916 | 68.916 | 68.916 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24318 | 0.24318 | 0.24318 | 0.0 | 0.35 Other | | 0.01997 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157527 ave 157527 max 157527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315054 ave 315054 max 315054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315054 Ave neighs/atom = 78.7635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023074715285, Press = 6.17381049426907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17494.671 -17494.671 -17645.036 -17645.036 290.89045 290.89045 43937.506 43937.506 1105.6963 1105.6963 9000 -17491.71 -17491.71 -17644.188 -17644.188 294.97892 294.97892 43955.653 43955.653 612.12984 612.12984 Loop time of 68.8866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.135 hours/ns, 14.517 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.601 | 68.601 | 68.601 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 0.06 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.22425 | 0.22425 | 0.22425 | 0.0 | 0.33 Other | | 0.02023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157426 ave 157426 max 157426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314852 ave 314852 max 314852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314852 Ave neighs/atom = 78.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890246037652, Press = 0.926792692058854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17491.71 -17491.71 -17644.188 -17644.188 294.97892 294.97892 43955.653 43955.653 612.12984 612.12984 10000 -17497.757 -17497.757 -17648.136 -17648.136 290.91814 290.91814 43946.416 43946.416 648.77403 648.77403 Loop time of 63.914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.754 hours/ns, 15.646 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.593 | 63.593 | 63.593 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057924 | 0.057924 | 0.057924 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24316 | 0.24316 | 0.24316 | 0.0 | 0.38 Other | | 0.02002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157398 ave 157398 max 157398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314796 ave 314796 max 314796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314796 Ave neighs/atom = 78.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768723685981, Press = 0.370299502396367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17497.757 -17497.757 -17648.136 -17648.136 290.91814 290.91814 43946.416 43946.416 648.77403 648.77403 11000 -17491.022 -17491.022 -17643.247 -17643.247 294.49033 294.49033 43952.638 43952.638 789.54306 789.54306 Loop time of 61.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.187 hours/ns, 16.162 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.598 | 61.598 | 61.598 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040927 | 0.040927 | 0.040927 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2155 | 0.2155 | 0.2155 | 0.0 | 0.35 Other | | 0.02019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157397 ave 157397 max 157397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314794 ave 314794 max 314794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314794 Ave neighs/atom = 78.6985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.602844580912, Press = 1.68665906362455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17491.022 -17491.022 -17643.247 -17643.247 294.49033 294.49033 43952.638 43952.638 789.54306 789.54306 12000 -17493.024 -17493.024 -17645.014 -17645.014 294.03611 294.03611 43950.846 43950.846 755.56692 755.56692 Loop time of 61.709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.141 hours/ns, 16.205 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.344 | 61.344 | 61.344 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040787 | 0.040787 | 0.040787 | 0.0 | 0.07 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30371 | 0.30371 | 0.30371 | 0.0 | 0.49 Other | | 0.01999 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157459 ave 157459 max 157459 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314918 ave 314918 max 314918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314918 Ave neighs/atom = 78.7295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.641901194598, Press = 3.00091392217513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17493.024 -17493.024 -17645.014 -17645.014 294.03611 294.03611 43950.846 43950.846 755.56692 755.56692 13000 -17493.359 -17493.359 -17644.113 -17644.113 291.64353 291.64353 43958.13 43958.13 469.23576 469.23576 Loop time of 61.1681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.991 hours/ns, 16.348 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.734 | 60.734 | 60.734 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060437 | 0.060437 | 0.060437 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33327 | 0.33327 | 0.33327 | 0.0 | 0.54 Other | | 0.04014 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157404 ave 157404 max 157404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314808 ave 314808 max 314808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314808 Ave neighs/atom = 78.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899821464818, Press = 5.68302322746212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17493.359 -17493.359 -17644.113 -17644.113 291.64353 291.64353 43958.13 43958.13 469.23576 469.23576 14000 -17487.323 -17487.323 -17641.301 -17641.301 297.88002 297.88002 43967.014 43967.014 331.58585 331.58585 Loop time of 64.7729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.992 hours/ns, 15.439 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.368 | 64.368 | 64.368 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060905 | 0.060905 | 0.060905 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28388 | 0.28388 | 0.28388 | 0.0 | 0.44 Other | | 0.06022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157415 ave 157415 max 157415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314830 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.7075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.102152963332, Press = 6.41649957697169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17487.323 -17487.323 -17641.301 -17641.301 297.88002 297.88002 43967.014 43967.014 331.58585 331.58585 15000 -17490.728 -17490.728 -17644.406 -17644.406 297.30128 297.30128 43978.334 43978.334 -380.72524 -380.72524 Loop time of 63.6962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.312 | 63.312 | 63.312 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040802 | 0.040802 | 0.040802 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3236 | 0.3236 | 0.3236 | 0.0 | 0.51 Other | | 0.02026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157422 ave 157422 max 157422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314844 ave 314844 max 314844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314844 Ave neighs/atom = 78.711 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.161042600054, Press = 7.13316531084694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17490.728 -17490.728 -17644.406 -17644.406 297.30128 297.30128 43978.334 43978.334 -380.72524 -380.72524 16000 -17497.268 -17497.268 -17643.875 -17643.875 283.62101 283.62101 43990.465 43990.465 -1046.3354 -1046.3354 Loop time of 64.7561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.988 hours/ns, 15.443 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.392 | 64.392 | 64.392 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22384 | 0.22384 | 0.22384 | 0.0 | 0.35 Other | | 0.02012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157338 ave 157338 max 157338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314676 ave 314676 max 314676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314676 Ave neighs/atom = 78.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.080497206, Press = 5.59521687139465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17497.268 -17497.268 -17643.875 -17643.875 283.62101 283.62101 43990.465 43990.465 -1046.3354 -1046.3354 17000 -17494.432 -17494.432 -17644.267 -17644.267 289.86556 289.86556 43990.326 43990.326 -882.69574 -882.69574 Loop time of 68.596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.054 hours/ns, 14.578 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.151 | 68.151 | 68.151 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06084 | 0.06084 | 0.06084 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32416 | 0.32416 | 0.32416 | 0.0 | 0.47 Other | | 0.06026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157363 ave 157363 max 157363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314726 ave 314726 max 314726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314726 Ave neighs/atom = 78.6815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10587402901, Press = 2.23570636464438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17494.432 -17494.432 -17644.267 -17644.267 289.86556 289.86556 43990.326 43990.326 -882.69574 -882.69574 18000 -17493.59 -17493.59 -17643.584 -17643.584 290.17244 290.17244 43994.535 43994.535 -1034.1419 -1034.1419 Loop time of 68.5137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.032 hours/ns, 14.596 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.189 | 68.189 | 68.189 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060575 | 0.060575 | 0.060575 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22377 | 0.22377 | 0.22377 | 0.0 | 0.33 Other | | 0.04009 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157307 ave 157307 max 157307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314614 ave 314614 max 314614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314614 Ave neighs/atom = 78.6535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.139216849816, Press = 0.67947392867427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17493.59 -17493.59 -17643.584 -17643.584 290.17244 290.17244 43994.535 43994.535 -1034.1419 -1034.1419 19000 -17490.917 -17490.917 -17642.049 -17642.049 292.37437 292.37437 43998.652 43998.652 -1109.5299 -1109.5299 Loop time of 76.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.208 hours/ns, 13.098 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.945 | 75.945 | 75.945 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060118 | 0.060118 | 0.060118 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32356 | 0.32356 | 0.32356 | 0.0 | 0.42 Other | | 0.01999 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157305 ave 157305 max 157305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314610 ave 314610 max 314610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314610 Ave neighs/atom = 78.6525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.165542118064, Press = 0.291711211642854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17490.917 -17490.917 -17642.049 -17642.049 292.37437 292.37437 43998.652 43998.652 -1109.5299 -1109.5299 20000 -17493.856 -17493.856 -17644.781 -17644.781 291.97518 291.97518 44012.729 44012.729 -1776.6564 -1776.6564 Loop time of 77.6989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.583 hours/ns, 12.870 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.376 | 77.376 | 77.376 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080463 | 0.080463 | 0.080463 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22251 | 0.22251 | 0.22251 | 0.0 | 0.29 Other | | 0.02011 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157336 ave 157336 max 157336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314672 ave 314672 max 314672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314672 Ave neighs/atom = 78.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 43969.5271291905 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0