# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431000009179116*${_u_distance} variable latticeconst_converted equal 5.431000009179116*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43100000917912 Lattice spacing in x,y,z = 5.431 5.431 5.431 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.31 54.31 54.31) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000802994 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_264944083668_000-files/b'library.meam' Si C ./SM_264944083668_000-files/b'SiC.meam' Si Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160191.478803235 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(1*1*${_u_distance}) variable V0_metal equal 160191.478803235/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160191.478803235*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160191.478803235 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 19 19 19 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) = 15.77 | 15.77 | 15.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.539 -36695.539 -37040 -37040 333.15 333.15 160191.48 160191.48 2296.777 2296.777 1000 -36319.167 -36319.167 -36665.711 -36665.711 335.16453 335.16453 162163.66 162163.66 -481.59579 -481.59579 Loop time of 43.5898 on 1 procs for 1000 steps with 8000 atoms Performance: 1.982 ns/day, 12.108 hours/ns, 22.941 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.704 | 42.704 | 42.704 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.27 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.68551 | 0.68551 | 0.68551 | 0.0 | 1.57 Other | | 0.08138 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184000 ave 184000 max 184000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36319.167 -36319.167 -36665.711 -36665.711 335.16453 335.16453 162163.66 162163.66 -481.59579 -481.59579 2000 -36354.754 -36354.754 -36708.995 -36708.995 342.60883 342.60883 161954.37 161954.37 -184.55942 -184.55942 Loop time of 46.548 on 1 procs for 1000 steps with 8000 atoms Performance: 1.856 ns/day, 12.930 hours/ns, 21.483 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.907 | 45.907 | 45.907 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 0.25 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.48012 | 0.48012 | 0.48012 | 0.0 | 1.03 Other | | 0.04226 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172785 ave 172785 max 172785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345570 ave 345570 max 345570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345570 Ave neighs/atom = 43.1962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36354.754 -36354.754 -36708.995 -36708.995 342.60883 342.60883 161954.37 161954.37 -184.55942 -184.55942 3000 -36336.496 -36336.496 -36691.355 -36691.355 343.20685 343.20685 161967.86 161967.86 40.586627 40.586627 Loop time of 46.7914 on 1 procs for 1000 steps with 8000 atoms Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.084 | 46.084 | 46.084 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076503 | 0.076503 | 0.076503 | 0.0 | 0.16 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.59023 | 0.59023 | 0.59023 | 0.0 | 1.26 Other | | 0.04059 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174047 ave 174047 max 174047 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348094 ave 348094 max 348094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348094 Ave neighs/atom = 43.5117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36336.496 -36336.496 -36691.355 -36691.355 343.20685 343.20685 161967.86 161967.86 40.586627 40.586627 4000 -36346.08 -36346.08 -36683.398 -36683.398 326.24166 326.24166 162004.3 162004.3 -164.09334 -164.09334 Loop time of 48.0156 on 1 procs for 1000 steps with 8000 atoms Performance: 1.799 ns/day, 13.338 hours/ns, 20.827 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.154 | 47.154 | 47.154 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17528 | 0.17528 | 0.17528 | 0.0 | 0.37 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.60753 | 0.60753 | 0.60753 | 0.0 | 1.27 Other | | 0.07917 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173496 ave 173496 max 173496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346992 ave 346992 max 346992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346992 Ave neighs/atom = 43.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36346.08 -36346.08 -36683.398 -36683.398 326.24166 326.24166 162004.3 162004.3 -164.09334 -164.09334 5000 -36345.309 -36345.309 -36691.791 -36691.791 335.10469 335.10469 161951.43 161951.43 21.095642 21.095642 Loop time of 49.8529 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.848 hours/ns, 20.059 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.893 | 48.893 | 48.893 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.31 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.74431 | 0.74431 | 0.74431 | 0.0 | 1.49 Other | | 0.05937 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173270 ave 173270 max 173270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346540 ave 346540 max 346540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346540 Ave neighs/atom = 43.3175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.892794107384, Press = 131.914640490597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36345.309 -36345.309 -36691.791 -36691.791 335.10469 335.10469 161951.43 161951.43 21.095642 21.095642 6000 -36341.003 -36341.003 -36685.583 -36685.583 333.26495 333.26495 161923.95 161923.95 289.50759 289.50759 Loop time of 46.4732 on 1 procs for 1000 steps with 8000 atoms Performance: 1.859 ns/day, 12.909 hours/ns, 21.518 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.699 | 45.699 | 45.699 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094932 | 0.094932 | 0.094932 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62083 | 0.62083 | 0.62083 | 0.0 | 1.34 Other | | 0.05876 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173509 ave 173509 max 173509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347018 ave 347018 max 347018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347018 Ave neighs/atom = 43.3772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.66429358853, Press = -8.94992777626274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.003 -36341.003 -36685.583 -36685.583 333.26495 333.26495 161923.95 161923.95 289.50759 289.50759 7000 -36349.284 -36349.284 -36682.239 -36682.239 322.02178 322.02178 162159.73 162159.73 -1102.6209 -1102.6209 Loop time of 51.5174 on 1 procs for 1000 steps with 8000 atoms Performance: 1.677 ns/day, 14.310 hours/ns, 19.411 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.713 | 50.713 | 50.713 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095515 | 0.095515 | 0.095515 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64934 | 0.64934 | 0.64934 | 0.0 | 1.26 Other | | 0.05948 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173276 ave 173276 max 173276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346552 ave 346552 max 346552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346552 Ave neighs/atom = 43.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.119567509478, Press = 5.19714831871021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36349.284 -36349.284 -36682.239 -36682.239 322.02178 322.02178 162159.73 162159.73 -1102.6209 -1102.6209 8000 -36339.511 -36339.511 -36681.859 -36681.859 331.10674 331.10674 161858.92 161858.92 772.61658 772.61658 Loop time of 49.4045 on 1 procs for 1000 steps with 8000 atoms Performance: 1.749 ns/day, 13.723 hours/ns, 20.241 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.662 | 48.662 | 48.662 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054665 | 0.054665 | 0.054665 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60936 | 0.60936 | 0.60936 | 0.0 | 1.23 Other | | 0.07807 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172683 ave 172683 max 172683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345366 ave 345366 max 345366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345366 Ave neighs/atom = 43.1707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.088388041823, Press = 7.95070256589242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36339.511 -36339.511 -36681.859 -36681.859 331.10674 331.10674 161858.92 161858.92 772.61658 772.61658 9000 -36348.892 -36348.892 -36685.24 -36685.24 325.30289 325.30289 161960.52 161960.52 33.756923 33.756923 Loop time of 45.4766 on 1 procs for 1000 steps with 8000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.989 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.822 | 44.822 | 44.822 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09504 | 0.09504 | 0.09504 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.50083 | 0.50083 | 0.50083 | 0.0 | 1.10 Other | | 0.05834 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173430 ave 173430 max 173430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346860 ave 346860 max 346860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346860 Ave neighs/atom = 43.3575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.09860316782, Press = -1.64761925087547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36348.892 -36348.892 -36685.24 -36685.24 325.30289 325.30289 161960.52 161960.52 33.756923 33.756923 10000 -36341.865 -36341.865 -36688.649 -36688.649 335.39695 335.39695 162024.39 162024.39 -350.341 -350.341 Loop time of 49.0847 on 1 procs for 1000 steps with 8000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.373 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.345 | 48.345 | 48.345 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09638 | 0.09638 | 0.09638 | 0.0 | 0.20 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60423 | 0.60423 | 0.60423 | 0.0 | 1.23 Other | | 0.03872 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173407 ave 173407 max 173407 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346814 ave 346814 max 346814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346814 Ave neighs/atom = 43.3518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.144356165293, Press = 2.47358652647373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.865 -36341.865 -36688.649 -36688.649 335.39695 335.39695 162024.39 162024.39 -350.341 -350.341 11000 -36340.161 -36340.161 -36691.697 -36691.697 339.99289 339.99289 161913 161913 349.21305 349.21305 Loop time of 49.6603 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.795 hours/ns, 20.137 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.736 | 48.736 | 48.736 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09565 | 0.09565 | 0.09565 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.74926 | 0.74926 | 0.74926 | 0.0 | 1.51 Other | | 0.07923 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173219 ave 173219 max 173219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346438 ave 346438 max 346438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346438 Ave neighs/atom = 43.3047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.13197989774, Press = 1.78114571862946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36340.161 -36340.161 -36691.697 -36691.697 339.99289 339.99289 161913 161913 349.21305 349.21305 12000 -36347.976 -36347.976 -36689.598 -36689.598 330.40375 330.40375 162053.23 162053.23 -533.63412 -533.63412 Loop time of 44.7666 on 1 procs for 1000 steps with 8000 atoms Performance: 1.930 ns/day, 12.435 hours/ns, 22.338 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.147 | 44.147 | 44.147 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055589 | 0.055589 | 0.055589 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50505 | 0.50505 | 0.50505 | 0.0 | 1.13 Other | | 0.05926 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173452 ave 173452 max 173452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346904 ave 346904 max 346904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346904 Ave neighs/atom = 43.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.272307376652, Press = -1.73349337814432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36347.976 -36347.976 -36689.598 -36689.598 330.40375 330.40375 162053.23 162053.23 -533.63412 -533.63412 13000 -36345.988 -36345.988 -36697.091 -36697.091 339.57436 339.57436 161997.08 161997.08 -236.46731 -236.46731 Loop time of 44.4275 on 1 procs for 1000 steps with 8000 atoms Performance: 1.945 ns/day, 12.341 hours/ns, 22.509 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.707 | 43.707 | 43.707 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095184 | 0.095184 | 0.095184 | 0.0 | 0.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.56705 | 0.56705 | 0.56705 | 0.0 | 1.28 Other | | 0.0585 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173293 ave 173293 max 173293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346586 ave 346586 max 346586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346586 Ave neighs/atom = 43.3233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.247168879136, Press = 5.15823534314173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36345.988 -36345.988 -36697.091 -36697.091 339.57436 339.57436 161997.08 161997.08 -236.46731 -236.46731 14000 -36342.985 -36342.985 -36690.552 -36690.552 336.15422 336.15422 161853.75 161853.75 689.194 689.194 Loop time of 45.3018 on 1 procs for 1000 steps with 8000 atoms Performance: 1.907 ns/day, 12.584 hours/ns, 22.074 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.382 | 44.382 | 44.382 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 0.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.70431 | 0.70431 | 0.70431 | 0.0 | 1.55 Other | | 0.09973 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173480 ave 173480 max 173480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346960 ave 346960 max 346960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346960 Ave neighs/atom = 43.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.118485061422, Press = -0.372565874704046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36342.985 -36342.985 -36690.552 -36690.552 336.15422 336.15422 161853.75 161853.75 689.194 689.194 15000 -36344.658 -36344.658 -36686.266 -36686.266 330.39038 330.39038 162075.64 162075.64 -576.85112 -576.85112 Loop time of 42.87 on 1 procs for 1000 steps with 8000 atoms Performance: 2.015 ns/day, 11.908 hours/ns, 23.326 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.144 | 42.144 | 42.144 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099881 | 0.099881 | 0.099881 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.56691 | 0.56691 | 0.56691 | 0.0 | 1.32 Other | | 0.05937 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173680 ave 173680 max 173680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347360 ave 347360 max 347360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347360 Ave neighs/atom = 43.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 161973.077017546 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0