# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.324999988079071*${_u_distance} variable latticeconst_converted equal 3.324999988079071*1 lattice diamond ${latticeconst_converted} lattice diamond 3.32499998807907 Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36759.95272962 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36759.95272962/(1*1*${_u_distance}) variable V0_metal equal 36759.95272962/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36759.95272962*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36759.95272962 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58656.897 -58656.897 -58960 -58960 293.15 293.15 36759.953 36759.953 8807.1871 8807.1871 1000 -58344.449 -58344.449 -58660.171 -58660.171 305.35471 305.35471 37391.498 37391.498 -3147.7387 -3147.7387 Loop time of 53.3899 on 1 procs for 1000 steps with 8000 atoms Performance: 1.618 ns/day, 14.831 hours/ns, 18.730 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.987 | 52.987 | 52.987 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072967 | 0.072967 | 0.072967 | 0.0 | 0.14 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.29582 | 0.29582 | 0.29582 | 0.0 | 0.55 Other | | 0.03434 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58344.449 -58344.449 -58660.171 -58660.171 305.35471 305.35471 37391.498 37391.498 -3147.7387 -3147.7387 2000 -58370.563 -58370.563 -58663.007 -58663.007 282.84063 282.84063 37337.918 37337.918 1092.7287 1092.7287 Loop time of 50.4252 on 1 procs for 1000 steps with 8000 atoms Performance: 1.713 ns/day, 14.007 hours/ns, 19.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.038 | 50.038 | 50.038 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064106 | 0.064106 | 0.064106 | 0.0 | 0.13 Output | 5.96e-05 | 5.96e-05 | 5.96e-05 | 0.0 | 0.00 Modify | 0.28995 | 0.28995 | 0.28995 | 0.0 | 0.58 Other | | 0.03273 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9355.00 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920120.0 ave 920120 max 920120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920120 Ave neighs/atom = 115.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58370.563 -58370.563 -58663.007 -58663.007 282.84063 282.84063 37337.918 37337.918 1092.7287 1092.7287 3000 -58364.078 -58364.078 -58668.341 -58668.341 294.27124 294.27124 37337.151 37337.151 246.12838 246.12838 Loop time of 51.554 on 1 procs for 1000 steps with 8000 atoms Performance: 1.676 ns/day, 14.321 hours/ns, 19.397 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.157 | 51.157 | 51.157 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0662 | 0.0662 | 0.0662 | 0.0 | 0.13 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.29741 | 0.29741 | 0.29741 | 0.0 | 0.58 Other | | 0.03373 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9441.00 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921062.0 ave 921062 max 921062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921062 Ave neighs/atom = 115.13275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58364.078 -58364.078 -58668.341 -58668.341 294.27124 294.27124 37337.151 37337.151 246.12838 246.12838 4000 -58359.159 -58359.159 -58664.204 -58664.204 295.02858 295.02858 37335.641 37335.641 1260.494 1260.494 Loop time of 51.7435 on 1 procs for 1000 steps with 8000 atoms Performance: 1.670 ns/day, 14.373 hours/ns, 19.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.351 | 51.351 | 51.351 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065336 | 0.065336 | 0.065336 | 0.0 | 0.13 Output | 6.42e-05 | 6.42e-05 | 6.42e-05 | 0.0 | 0.00 Modify | 0.29365 | 0.29365 | 0.29365 | 0.0 | 0.57 Other | | 0.03376 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425.00 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922452.0 ave 922452 max 922452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922452 Ave neighs/atom = 115.30650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58359.159 -58359.159 -58664.204 -58664.204 295.02858 295.02858 37335.641 37335.641 1260.494 1260.494 5000 -58370.194 -58370.194 -58670.993 -58670.993 290.92095 290.92095 37344.284 37344.284 -436.24703 -436.24703 Loop time of 51.4526 on 1 procs for 1000 steps with 8000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.059 | 51.059 | 51.059 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065575 | 0.065575 | 0.065575 | 0.0 | 0.13 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.29442 | 0.29442 | 0.29442 | 0.0 | 0.57 Other | | 0.03366 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9453.00 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922350.0 ave 922350 max 922350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922350 Ave neighs/atom = 115.29375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 290.593920538713, Press = -1293.04897645825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58370.194 -58370.194 -58670.993 -58670.993 290.92095 290.92095 37344.284 37344.284 -436.24703 -436.24703 6000 -58358.578 -58358.578 -58664.437 -58664.437 295.8153 295.8153 37364.134 37364.134 -1228.4475 -1228.4475 Loop time of 53.9692 on 1 procs for 1000 steps with 8000 atoms Performance: 1.601 ns/day, 14.991 hours/ns, 18.529 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.554 | 53.554 | 53.554 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068567 | 0.068567 | 0.068567 | 0.0 | 0.13 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.31128 | 0.31128 | 0.31128 | 0.0 | 0.58 Other | | 0.03502 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9404.00 ave 9404 max 9404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921744.0 ave 921744 max 921744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921744 Ave neighs/atom = 115.21800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.986855783844, Press = 27.675816693176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58358.578 -58358.578 -58664.437 -58664.437 295.8153 295.8153 37364.134 37364.134 -1228.4475 -1228.4475 7000 -58366.647 -58366.647 -58668.527 -58668.527 291.96675 291.96675 37317.089 37317.089 2494.0179 2494.0179 Loop time of 51.5626 on 1 procs for 1000 steps with 8000 atoms Performance: 1.676 ns/day, 14.323 hours/ns, 19.394 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.16 | 51.16 | 51.16 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06506 | 0.06506 | 0.06506 | 0.0 | 0.13 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.3037 | 0.3037 | 0.3037 | 0.0 | 0.59 Other | | 0.03361 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373.00 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921234.0 ave 921234 max 921234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921234 Ave neighs/atom = 115.15425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90649674884, Press = -52.9720602672023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58366.647 -58366.647 -58668.527 -58668.527 291.96675 291.96675 37317.089 37317.089 2494.0179 2494.0179 8000 -58364.294 -58364.294 -58665.079 -58665.079 290.90807 290.90807 37388.697 37388.697 -4402.8548 -4402.8548 Loop time of 50.6763 on 1 procs for 1000 steps with 8000 atoms Performance: 1.705 ns/day, 14.077 hours/ns, 19.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.281 | 50.281 | 50.281 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064867 | 0.064867 | 0.064867 | 0.0 | 0.13 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.29771 | 0.29771 | 0.29771 | 0.0 | 0.59 Other | | 0.03285 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419.00 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923026.0 ave 923026 max 923026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923026 Ave neighs/atom = 115.37825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.129612571308, Press = -18.4914738794545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58364.294 -58364.294 -58665.079 -58665.079 290.90807 290.90807 37388.697 37388.697 -4402.8548 -4402.8548 9000 -58360.38 -58360.38 -58665.632 -58665.632 295.22825 295.22825 37329.621 37329.621 1669.4924 1669.4924 Loop time of 50.7046 on 1 procs for 1000 steps with 8000 atoms Performance: 1.704 ns/day, 14.085 hours/ns, 19.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.309 | 50.309 | 50.309 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064372 | 0.064372 | 0.064372 | 0.0 | 0.13 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.29798 | 0.29798 | 0.29798 | 0.0 | 0.59 Other | | 0.03283 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373.00 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920908.0 ave 920908 max 920908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920908 Ave neighs/atom = 115.11350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 37344.5871850476 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0