# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.36352859139443*${_u_distance} variable latticeconst_converted equal 5.36352859139443*1 lattice fcc ${latticeconst_converted} lattice fcc 5.36352859139443 Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (53.6353 53.6353 53.6353) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458002 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 154294.981313303 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 154294.981313303/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 154294.981313303/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 154294.981313303/(1*1*${_u_distance}) variable V0_metal equal 154294.981313303/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 154294.981313303*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 154294.981313303 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 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) = 20.93 | 20.93 | 20.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4287.3762 -4287.3762 -4459.5852 -4459.5852 333.15 333.15 154294.98 154294.98 1192.1357 1192.1357 1000 -4087.9591 -4087.9591 -4265.1139 -4265.1139 342.71793 342.71793 159512.24 159512.24 -175.97913 -175.97913 Loop time of 54.5185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.342 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.65 | 53.65 | 53.65 | 0.0 | 98.41 Neigh | 0.076899 | 0.076899 | 0.076899 | 0.0 | 0.14 Comm | 0.32648 | 0.32648 | 0.32648 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42429 | 0.42429 | 0.42429 | 0.0 | 0.78 Other | | 0.04035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.76241e+06 ave 3.76241e+06 max 3.76241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762406 Ave neighs/atom = 940.601 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4087.9591 -4087.9591 -4265.1139 -4265.1139 342.71793 342.71793 159512.24 159512.24 -175.97913 -175.97913 2000 -4109.6082 -4109.6082 -4280.4596 -4280.4596 330.52361 330.52361 158607.58 158607.58 950.87806 950.87806 Loop time of 52.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.459 hours/ns, 19.211 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.397 | 51.397 | 51.397 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23202 | 0.23202 | 0.23202 | 0.0 | 0.45 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37715 | 0.37715 | 0.37715 | 0.0 | 0.72 Other | | 0.04593 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74228e+06 ave 3.74228e+06 max 3.74228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3742280 Ave neighs/atom = 935.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4109.6082 -4109.6082 -4280.4596 -4280.4596 330.52361 330.52361 158607.58 158607.58 950.87806 950.87806 3000 -4101.6432 -4101.6432 -4273.2478 -4273.2478 331.98077 331.98077 159209.94 159209.94 19.642046 19.642046 Loop time of 52.8547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.682 hours/ns, 18.920 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.27 | 52.27 | 52.27 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20201 | 0.20201 | 0.20201 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35692 | 0.35692 | 0.35692 | 0.0 | 0.68 Other | | 0.02587 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75651e+06 ave 3.75651e+06 max 3.75651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3756508 Ave neighs/atom = 939.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4101.6432 -4101.6432 -4273.2478 -4273.2478 331.98077 331.98077 159209.94 159209.94 19.642046 19.642046 4000 -4112.4352 -4112.4352 -4279.1774 -4279.1774 322.57405 322.57405 158869.1 158869.1 425.9791 425.9791 Loop time of 54.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.082 hours/ns, 18.418 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.589 | 53.589 | 53.589 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17165 | 0.17165 | 0.17165 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46709 | 0.46709 | 0.46709 | 0.0 | 0.86 Other | | 0.06629 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74752e+06 ave 3.74752e+06 max 3.74752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3747524 Ave neighs/atom = 936.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4112.4352 -4112.4352 -4279.1774 -4279.1774 322.57405 322.57405 158869.1 158869.1 425.9791 425.9791 5000 -4100.4472 -4100.4472 -4272.9677 -4272.9677 333.75261 333.75261 159305.22 159305.22 -162.20711 -162.20711 Loop time of 50.8165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.116 hours/ns, 19.679 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.311 | 50.311 | 50.311 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29809 | 0.29809 | 0.29809 | 0.0 | 0.59 Other | | 0.04598 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75294e+06 ave 3.75294e+06 max 3.75294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3752940 Ave neighs/atom = 938.235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.269682906971, Press = 136.022849757759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -4100.4472 -4100.4472 -4272.9677 -4272.9677 333.75261 333.75261 159305.22 159305.22 -162.20711 -162.20711 6000 -4106.5399 -4106.5399 -4280.2653 -4280.2653 336.08368 336.08368 159059.68 159059.68 -15.483619 -15.483619 Loop time of 47.3877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.103 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.816 | 46.816 | 46.816 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40345 | 0.40345 | 0.40345 | 0.0 | 0.85 Other | | 0.02621 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7467e+06 ave 3.7467e+06 max 3.7467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3746704 Ave neighs/atom = 936.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.039678647026, Press = -5.09235386027068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4106.5399 -4106.5399 -4280.2653 -4280.2653 336.08368 336.08368 159059.68 159059.68 -15.483619 -15.483619 7000 -4104.3028 -4104.3028 -4275.0541 -4275.0541 330.32999 330.32999 159421.46 159421.46 -539.82869 -539.82869 Loop time of 49.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.766 hours/ns, 20.179 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.984 | 48.984 | 48.984 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24382 | 0.24382 | 0.24382 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30296 | 0.30296 | 0.30296 | 0.0 | 0.61 Other | | 0.02638 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7502e+06 ave 3.7502e+06 max 3.7502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3750202 Ave neighs/atom = 937.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.38430671192, Press = -2.41136090401753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4104.3028 -4104.3028 -4275.0541 -4275.0541 330.32999 330.32999 159421.46 159421.46 -539.82869 -539.82869 8000 -4102.5379 -4102.5379 -4274.4197 -4274.4197 332.51686 332.51686 158836.56 158836.56 780.66293 780.66293 Loop time of 49.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.818 hours/ns, 20.102 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.124 | 49.124 | 49.124 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22261 | 0.22261 | 0.22261 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37278 | 0.37278 | 0.37278 | 0.0 | 0.75 Other | | 0.02622 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74471e+06 ave 3.74471e+06 max 3.74471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3744706 Ave neighs/atom = 936.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.409923260417, Press = 3.66235846876741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -4102.5379 -4102.5379 -4274.4197 -4274.4197 332.51686 332.51686 158836.56 158836.56 780.66293 780.66293 9000 -4103.1011 -4103.1011 -4273.5387 -4273.5387 329.72313 329.72313 159294.99 159294.99 -189.07877 -189.07877 Loop time of 50.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.910 hours/ns, 19.969 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.312 | 49.312 | 49.312 | 0.0 | 98.47 Neigh | 0.18698 | 0.18698 | 0.18698 | 0.0 | 0.37 Comm | 0.16928 | 0.16928 | 0.16928 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28252 | 0.28252 | 0.28252 | 0.0 | 0.56 Other | | 0.1253 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74977e+06 ave 3.74977e+06 max 3.74977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3749768 Ave neighs/atom = 937.442 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.512847755594, Press = 0.265387661205797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4103.1011 -4103.1011 -4273.5387 -4273.5387 329.72313 329.72313 159294.99 159294.99 -189.07877 -189.07877 10000 -4110.5222 -4110.5222 -4280.1009 -4280.1009 328.06149 328.06149 158724.03 158724.03 693.99575 693.99575 Loop time of 42.1537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.709 hours/ns, 23.723 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.572 | 41.572 | 41.572 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42351 | 0.42351 | 0.42351 | 0.0 | 1.00 Other | | 0.02639 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74674e+06 ave 3.74674e+06 max 3.74674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3746744 Ave neighs/atom = 936.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.203357695373, Press = 1.30518031266463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -4110.5222 -4110.5222 -4280.1009 -4280.1009 328.06149 328.06149 158724.03 158724.03 693.99575 693.99575 11000 -4104.4049 -4104.4049 -4274.1397 -4274.1397 328.36348 328.36348 159126.97 159126.97 138.3669 138.3669 Loop time of 47.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.088 hours/ns, 21.224 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.336 | 46.336 | 46.336 | 0.0 | 98.35 Neigh | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.36 Comm | 0.24436 | 0.24436 | 0.24436 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34123 | 0.34123 | 0.34123 | 0.0 | 0.72 Other | | 0.02586 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74751e+06 ave 3.74751e+06 max 3.74751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3747510 Ave neighs/atom = 936.878 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.104215936435, Press = 0.328927646957049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -4104.4049 -4104.4049 -4274.1397 -4274.1397 328.36348 328.36348 159126.97 159126.97 138.3669 138.3669 12000 -4109.0956 -4109.0956 -4276.2406 -4276.2406 323.35332 323.35332 158989.08 158989.08 303.32817 303.32817 Loop time of 41.8478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.624 hours/ns, 23.896 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.328 | 41.328 | 41.328 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30224 | 0.30224 | 0.30224 | 0.0 | 0.72 Other | | 0.04646 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74924e+06 ave 3.74924e+06 max 3.74924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3749244 Ave neighs/atom = 937.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879814362653, Press = 2.87353806312016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -4109.0956 -4109.0956 -4276.2406 -4276.2406 323.35332 323.35332 158989.08 158989.08 303.32817 303.32817 13000 -4104.492 -4104.492 -4275.0476 -4275.0476 329.95138 329.95138 159210.31 159210.31 -73.950311 -73.950311 Loop time of 45.1894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.553 hours/ns, 22.129 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.658 | 44.658 | 44.658 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34244 | 0.34244 | 0.34244 | 0.0 | 0.76 Other | | 0.04625 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75064e+06 ave 3.75064e+06 max 3.75064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3750644 Ave neighs/atom = 937.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.808208146146, Press = 0.616920592472614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -4104.492 -4104.492 -4275.0476 -4275.0476 329.95138 329.95138 159210.31 159210.31 -73.950311 -73.950311 14000 -4112.67 -4112.67 -4278.9261 -4278.9261 321.63357 321.63357 158766.95 158766.95 641.48361 641.48361 Loop time of 44.1979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.646 | 43.646 | 43.646 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30309 | 0.30309 | 0.30309 | 0.0 | 0.69 Other | | 0.08651 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74797e+06 ave 3.74797e+06 max 3.74797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3747972 Ave neighs/atom = 936.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.63324295986, Press = 0.554915042903993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -4112.67 -4112.67 -4278.9261 -4278.9261 321.63357 321.63357 158766.95 158766.95 641.48361 641.48361 15000 -4101.3258 -4101.3258 -4272.6761 -4272.6761 331.48874 331.48874 159353.02 159353.02 -258.03754 -258.03754 Loop time of 40.432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.231 hours/ns, 24.733 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.97 | 39.97 | 39.97 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29267 | 0.29267 | 0.29267 | 0.0 | 0.72 Other | | 0.02605 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75407e+06 ave 3.75407e+06 max 3.75407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3754072 Ave neighs/atom = 938.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.562171547913, Press = -0.182037021271699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -4101.3258 -4101.3258 -4272.6761 -4272.6761 331.48874 331.48874 159353.02 159353.02 -258.03754 -258.03754 16000 -4106.3565 -4106.3565 -4278.3209 -4278.3209 332.67677 332.67677 159045.26 159045.26 98.023726 98.023726 Loop time of 39.4194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.368 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.929 | 38.929 | 38.929 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30206 | 0.30206 | 0.30206 | 0.0 | 0.77 Other | | 0.02631 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74513e+06 ave 3.74513e+06 max 3.74513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3745134 Ave neighs/atom = 936.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.612063745926, Press = -0.196468049651824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -4106.3565 -4106.3565 -4278.3209 -4278.3209 332.67677 332.67677 159045.26 159045.26 98.023726 98.023726 17000 -4106.3521 -4106.3521 -4277.1147 -4277.1147 330.35181 330.35181 159175.07 159175.07 -114.78687 -114.78687 Loop time of 39.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.197 ns/day, 10.922 hours/ns, 25.432 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.812 | 38.812 | 38.812 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18129 | 0.18129 | 0.18129 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30093 | 0.30093 | 0.30093 | 0.0 | 0.77 Other | | 0.02612 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74959e+06 ave 3.74959e+06 max 3.74959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3749594 Ave neighs/atom = 937.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.680747842157, Press = 0.0633616135740166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -4106.3521 -4106.3521 -4277.1147 -4277.1147 330.35181 330.35181 159175.07 159175.07 -114.78687 -114.78687 18000 -4102.0123 -4102.0123 -4271.8032 -4271.8032 328.47203 328.47203 159219.77 159219.77 67.764018 67.764018 Loop time of 40.1856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.163 hours/ns, 24.885 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14117 | 0.14117 | 0.14117 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26228 | 0.26228 | 0.26228 | 0.0 | 0.65 Other | | 0.02599 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74835e+06 ave 3.74835e+06 max 3.74835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3748346 Ave neighs/atom = 937.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.740242259008, Press = 0.852188569303469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -4102.0123 -4102.0123 -4271.8032 -4271.8032 328.47203 328.47203 159219.77 159219.77 67.764018 67.764018 19000 -4101.6622 -4101.6622 -4277.3957 -4277.3957 339.96823 339.96823 158957.96 158957.96 366.13652 366.13652 Loop time of 39.7927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.130 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.205 | 39.205 | 39.205 | 0.0 | 98.52 Neigh | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.42 Comm | 0.17383 | 0.17383 | 0.17383 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.46 Other | | 0.06603 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7502e+06 ave 3.7502e+06 max 3.7502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3750198 Ave neighs/atom = 937.549 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.800391278453, Press = -1.29767914205689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -4101.6622 -4101.6622 -4277.3957 -4277.3957 339.96823 339.96823 158957.96 158957.96 366.13652 366.13652 20000 -4107.6149 -4107.6149 -4274.7511 -4274.7511 323.33623 323.33623 159384.59 159384.59 -472.66852 -472.66852 Loop time of 40.8039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.334 hours/ns, 24.507 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.346 | 40.346 | 40.346 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19136 | 0.19136 | 0.19136 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22091 | 0.22091 | 0.22091 | 0.0 | 0.54 Other | | 0.04595 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75123e+06 ave 3.75123e+06 max 3.75123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3751234 Ave neighs/atom = 937.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.743886416649, Press = -0.0897621272727003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -4107.6149 -4107.6149 -4274.7511 -4274.7511 323.33623 323.33623 159384.59 159384.59 -472.66852 -472.66852 21000 -4108.9128 -4108.9128 -4278.5818 -4278.5818 328.23618 328.23618 158822.37 158822.37 562.20284 562.20284 Loop time of 38.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.693 hours/ns, 25.978 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.983 | 37.983 | 37.983 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20219 | 0.20219 | 0.20219 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2624 | 0.2624 | 0.2624 | 0.0 | 0.68 Other | | 0.04633 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74508e+06 ave 3.74508e+06 max 3.74508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3745078 Ave neighs/atom = 936.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.723676326396, Press = 1.42009140711498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -4108.9128 -4108.9128 -4278.5818 -4278.5818 328.23618 328.23618 158822.37 158822.37 562.20284 562.20284 22000 -4103.8677 -4103.8677 -4277.042 -4277.042 335.01753 335.01753 158978.79 158978.79 323.80355 323.80355 Loop time of 39.4017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.193 ns/day, 10.945 hours/ns, 25.380 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.932 | 38.932 | 38.932 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18184 | 0.18184 | 0.18184 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24168 | 0.24168 | 0.24168 | 0.0 | 0.61 Other | | 0.04662 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75396e+06 ave 3.75396e+06 max 3.75396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3753956 Ave neighs/atom = 938.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810682569847, Press = -0.177242919034963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -4103.8677 -4103.8677 -4277.042 -4277.042 335.01753 335.01753 158978.79 158978.79 323.80355 323.80355 23000 -4106.2094 -4106.2094 -4278.1594 -4278.1594 332.64904 332.64904 159183.36 159183.36 -173.25663 -173.25663 Loop time of 37.7675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.491 hours/ns, 26.478 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.174 | 37.174 | 37.174 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22517 | 0.22517 | 0.22517 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3223 | 0.3223 | 0.3223 | 0.0 | 0.85 Other | | 0.04614 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75111e+06 ave 3.75111e+06 max 3.75111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3751108 Ave neighs/atom = 937.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.799016224559, Press = 0.642475150549858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -4106.2094 -4106.2094 -4278.1594 -4278.1594 332.64904 332.64904 159183.36 159183.36 -173.25663 -173.25663 24000 -4103.3906 -4103.3906 -4277.3602 -4277.3602 336.55611 336.55611 159053.33 159053.33 154.92748 154.92748 Loop time of 37.9156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.374 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.505 | 37.505 | 37.505 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2025 | 0.2025 | 0.2025 | 0.0 | 0.53 Other | | 0.04643 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74843e+06 ave 3.74843e+06 max 3.74843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3748430 Ave neighs/atom = 937.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.828991426437, Press = 0.555987395511621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -4103.3906 -4103.3906 -4277.3602 -4277.3602 336.55611 336.55611 159053.33 159053.33 154.92748 154.92748 25000 -4104.2444 -4104.2444 -4278.1381 -4278.1381 336.4091 336.4091 158744.31 158744.31 787.31446 787.31446 Loop time of 40.6461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.126 ns/day, 11.291 hours/ns, 24.603 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.036 | 40.036 | 40.036 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.222 | 0.222 | 0.222 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28152 | 0.28152 | 0.28152 | 0.0 | 0.69 Other | | 0.1065 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75068e+06 ave 3.75068e+06 max 3.75068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3750678 Ave neighs/atom = 937.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832877844403, Press = 0.380947897116299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -4104.2444 -4104.2444 -4278.1381 -4278.1381 336.4091 336.4091 158744.31 158744.31 787.31446 787.31446 26000 -4099.8106 -4099.8106 -4271.6021 -4271.6021 332.34233 332.34233 159482.43 159482.43 -472.96624 -472.96624 Loop time of 39.234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.898 hours/ns, 25.488 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.675 | 38.675 | 38.675 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22078 | 0.22078 | 0.22078 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28168 | 0.28168 | 0.28168 | 0.0 | 0.72 Other | | 0.05617 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7548e+06 ave 3.7548e+06 max 3.7548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3754798 Ave neighs/atom = 938.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.941273112572, Press = -0.415813826923908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -4099.8106 -4099.8106 -4271.6021 -4271.6021 332.34233 332.34233 159482.43 159482.43 -472.96624 -472.96624 27000 -4106.7077 -4106.7077 -4279.6803 -4279.6803 334.6272 334.6272 158991.42 158991.42 162.21205 162.21205 Loop time of 43.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.226 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.416 | 42.416 | 42.416 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41104 | 0.41104 | 0.41104 | 0.0 | 0.95 Other | | 0.0661 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74381e+06 ave 3.74381e+06 max 3.74381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3743810 Ave neighs/atom = 935.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.952916726939, Press = 0.807887777526524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -4106.7077 -4106.7077 -4279.6803 -4279.6803 334.6272 334.6272 158991.42 158991.42 162.21205 162.21205 28000 -4101.0876 -4101.0876 -4274.1662 -4274.1662 334.8323 334.8323 159271.47 159271.47 -156.02386 -156.02386 Loop time of 38.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.761 hours/ns, 25.814 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.301 | 38.301 | 38.301 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24121 | 0.24121 | 0.24121 | 0.0 | 0.62 Other | | 0.05598 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75136e+06 ave 3.75136e+06 max 3.75136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3751364 Ave neighs/atom = 937.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 159142.326638079 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0