# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.868830233812332*${_u_distance} variable latticeconst_converted equal 2.868830233812332*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86883023381233 Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000630856 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23611.0090385845 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23611.0090385845*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23611.0090385845 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8190.262 -8190.262 -8260.8415 -8260.8415 273.15 273.15 23611.009 23611.009 3192.8881 3192.8881 1000 -8119.2117 -8119.2117 -8190.08 -8190.08 274.2675 274.2675 23818.587 23818.587 -1755.7515 -1755.7515 Loop time of 23.1471 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.430 hours/ns, 43.202 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.904 | 22.904 | 22.904 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071955 | 0.071955 | 0.071955 | 0.0 | 0.31 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.60 Other | | 0.03137 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 772000 ave 772000 max 772000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772000 Ave neighs/atom = 386 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8119.2117 -8119.2117 -8190.08 -8190.08 274.2675 274.2675 23818.587 23818.587 -1755.7515 -1755.7515 2000 -8117.1476 -8117.1476 -8188.0321 -8188.0321 274.33045 274.33045 23813.47 23813.47 -1169.3965 -1169.3965 Loop time of 22.1286 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.190 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.908 | 21.908 | 21.908 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071924 | 0.071924 | 0.071924 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.13012 | 0.13012 | 0.13012 | 0.0 | 0.59 Other | | 0.018 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754638 ave 754638 max 754638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754638 Ave neighs/atom = 377.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8117.1476 -8117.1476 -8188.0321 -8188.0321 274.33045 274.33045 23813.47 23813.47 -1169.3965 -1169.3965 3000 -8121.3128 -8121.3128 -8191.2719 -8191.2719 270.74863 270.74863 23766.375 23766.375 1650.4639 1650.4639 Loop time of 22.5389 on 1 procs for 1000 steps with 2000 atoms Performance: 3.833 ns/day, 6.261 hours/ns, 44.368 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.273 | 22.273 | 22.273 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085885 | 0.085885 | 0.085885 | 0.0 | 0.38 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.71 Other | | 0.01935 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755138 ave 755138 max 755138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755138 Ave neighs/atom = 377.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8121.3128 -8121.3128 -8191.2719 -8191.2719 270.74863 270.74863 23766.375 23766.375 1650.4639 1650.4639 4000 -8116.958 -8116.958 -8187.3315 -8187.3315 272.35294 272.35294 23807.329 23807.329 -690.84451 -690.84451 Loop time of 22.6665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.812 ns/day, 6.296 hours/ns, 44.118 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.444 | 22.444 | 22.444 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086887 | 0.086887 | 0.086887 | 0.0 | 0.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.11708 | 0.11708 | 0.11708 | 0.0 | 0.52 Other | | 0.01797 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758094 ave 758094 max 758094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758094 Ave neighs/atom = 379.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8116.958 -8116.958 -8187.3315 -8187.3315 272.35294 272.35294 23807.329 23807.329 -690.84451 -690.84451 5000 -8120.7971 -8120.7971 -8189.8723 -8189.8723 267.32786 267.32786 23807.443 23807.443 -1057.2014 -1057.2014 Loop time of 21.4542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.959 hours/ns, 46.611 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.23 | 21.23 | 21.23 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071049 | 0.071049 | 0.071049 | 0.0 | 0.33 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.13524 | 0.13524 | 0.13524 | 0.0 | 0.63 Other | | 0.01787 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754150 ave 754150 max 754150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754150 Ave neighs/atom = 377.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.25483077412, Press = -429.053878583427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8120.7971 -8120.7971 -8189.8723 -8189.8723 267.32786 267.32786 23807.443 23807.443 -1057.2014 -1057.2014 6000 -8118.1576 -8118.1576 -8188.3411 -8188.3411 271.61731 271.61731 23747.001 23747.001 3447.4087 3447.4087 Loop time of 23.0438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.401 hours/ns, 43.396 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.774 | 22.774 | 22.774 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097719 | 0.097719 | 0.097719 | 0.0 | 0.42 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.53 Other | | 0.04938 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754992 ave 754992 max 754992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754992 Ave neighs/atom = 377.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.328971133893, Press = -16.7349502195807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8118.1576 -8118.1576 -8188.3411 -8188.3411 271.61731 271.61731 23747.001 23747.001 3447.4087 3447.4087 7000 -8121.0157 -8121.0157 -8191.0677 -8191.0677 271.10834 271.10834 23803.505 23803.505 -922.01957 -922.01957 Loop time of 23.378 on 1 procs for 1000 steps with 2000 atoms Performance: 3.696 ns/day, 6.494 hours/ns, 42.775 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.106 | 23.106 | 23.106 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13513 | 0.13513 | 0.13513 | 0.0 | 0.58 Other | | 0.01859 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 759020 ave 759020 max 759020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759020 Ave neighs/atom = 379.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.718937390946, Press = 43.4497921896237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8121.0157 -8121.0157 -8191.0677 -8191.0677 271.10834 271.10834 23803.505 23803.505 -922.01957 -922.01957 8000 -8115.7236 -8115.7236 -8186.5452 -8186.5452 274.08722 274.08722 23819.477 23819.477 -1379.1535 -1379.1535 Loop time of 23.2721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.970 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.992 | 22.992 | 22.992 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085518 | 0.085518 | 0.085518 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.70 Other | | 0.03135 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755532 ave 755532 max 755532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755532 Ave neighs/atom = 377.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537668329695, Press = -10.2936738597297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8115.7236 -8115.7236 -8186.5452 -8186.5452 274.08722 274.08722 23819.477 23819.477 -1379.1535 -1379.1535 9000 -8118.8412 -8118.8412 -8191.3483 -8191.3483 280.61015 280.61015 23775.506 23775.506 1193.7886 1193.7886 Loop time of 27.382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.155 ns/day, 7.606 hours/ns, 36.520 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.081 | 27.081 | 27.081 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089895 | 0.089895 | 0.089895 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19254 | 0.19254 | 0.19254 | 0.0 | 0.70 Other | | 0.01853 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754142 ave 754142 max 754142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754142 Ave neighs/atom = 377.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.807866631847, Press = -2.36654475201176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8118.8412 -8118.8412 -8191.3483 -8191.3483 280.61015 280.61015 23775.506 23775.506 1193.7886 1193.7886 10000 -8119.2411 -8119.2411 -8189.527 -8189.527 272.01351 272.01351 23796.434 23796.434 -207.68224 -207.68224 Loop time of 22.7403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.799 ns/day, 6.317 hours/ns, 43.975 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.515 | 22.515 | 22.515 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0717 | 0.0717 | 0.0717 | 0.0 | 0.32 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.13528 | 0.13528 | 0.13528 | 0.0 | 0.59 Other | | 0.01815 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758170 ave 758170 max 758170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758170 Ave neighs/atom = 379.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.691011035999, Press = 7.1075071576744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8119.2411 -8119.2411 -8189.527 -8189.527 272.01351 272.01351 23796.434 23796.434 -207.68224 -207.68224 11000 -8116.6401 -8116.6401 -8186.9018 -8186.9018 271.92002 271.92002 23827.727 23827.727 -2001.2528 -2001.2528 Loop time of 24.2956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.556 ns/day, 6.749 hours/ns, 41.160 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.059 | 24.059 | 24.059 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096735 | 0.096735 | 0.096735 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.50 Other | | 0.01814 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756440 ave 756440 max 756440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756440 Ave neighs/atom = 378.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.349586879679, Press = -7.90990667420803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8116.6401 -8116.6401 -8186.9018 -8186.9018 271.92002 271.92002 23827.727 23827.727 -2001.2528 -2001.2528 12000 -8118.3647 -8118.3647 -8190.7171 -8190.7171 280.01108 280.01108 23734.625 23734.625 4075.8938 4075.8938 Loop time of 23.3516 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.824 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.097 | 23.097 | 23.097 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072621 | 0.072621 | 0.072621 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.64 Other | | 0.03141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753784 ave 753784 max 753784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753784 Ave neighs/atom = 376.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.73022700087, Press = -8.07022029508193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8118.3647 -8118.3647 -8190.7171 -8190.7171 280.01108 280.01108 23734.625 23734.625 4075.8938 4075.8938 13000 -8117.4915 -8117.4915 -8188.7278 -8188.7278 275.69189 275.69189 23787.498 23787.498 598.1127 598.1127 Loop time of 26.1001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.310 ns/day, 7.250 hours/ns, 38.314 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.761 | 25.761 | 25.761 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.58 Other | | 0.03134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 761104 ave 761104 max 761104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761104 Ave neighs/atom = 380.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.771312387032, Press = 7.37379457828029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8117.4915 -8117.4915 -8188.7278 -8188.7278 275.69189 275.69189 23787.498 23787.498 598.1127 598.1127 14000 -8119.9733 -8119.9733 -8189.984 -8189.984 270.94856 270.94856 23808.913 23808.913 -1169.4595 -1169.4595 Loop time of 23.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.539 hours/ns, 42.478 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.284 | 23.284 | 23.284 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086146 | 0.086146 | 0.086146 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14061 | 0.14061 | 0.14061 | 0.0 | 0.60 Other | | 0.03121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756762 ave 756762 max 756762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756762 Ave neighs/atom = 378.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.749003365598, Press = 0.145402467788941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8119.9733 -8119.9733 -8189.984 -8189.984 270.94856 270.94856 23808.913 23808.913 -1169.4595 -1169.4595 15000 -8118.2865 -8118.2865 -8190.9522 -8190.9522 281.22358 281.22358 23786.925 23786.925 323.70911 323.70911 Loop time of 23.704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.645 ns/day, 6.584 hours/ns, 42.187 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.424 | 23.424 | 23.424 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086604 | 0.086604 | 0.086604 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.65 Other | | 0.03833 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755020 ave 755020 max 755020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755020 Ave neighs/atom = 377.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.917269384483, Press = -3.42450810761442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8118.2865 -8118.2865 -8190.9522 -8190.9522 281.22358 281.22358 23786.925 23786.925 323.70911 323.70911 16000 -8119.4117 -8119.4117 -8189.4154 -8189.4154 270.92166 270.92166 23767.741 23767.741 1819.8104 1819.8104 Loop time of 26.0651 on 1 procs for 1000 steps with 2000 atoms Performance: 3.315 ns/day, 7.240 hours/ns, 38.366 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.805 | 25.805 | 25.805 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072698 | 0.072698 | 0.072698 | 0.0 | 0.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.59 Other | | 0.03295 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756526 ave 756526 max 756526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756526 Ave neighs/atom = 378.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.82679391513, Press = 2.55439967037172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8119.4117 -8119.4117 -8189.4154 -8189.4154 270.92166 270.92166 23767.741 23767.741 1819.8104 1819.8104 17000 -8121.7506 -8121.7506 -8190.4675 -8190.4675 265.94126 265.94126 23827.657 23827.657 -2613.8538 -2613.8538 Loop time of 21.5452 on 1 procs for 1000 steps with 2000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.414 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.335 | 21.335 | 21.335 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071297 | 0.071297 | 0.071297 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12065 | 0.12065 | 0.12065 | 0.0 | 0.56 Other | | 0.01806 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757482 ave 757482 max 757482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757482 Ave neighs/atom = 378.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.774202335092, Press = 5.29549606965278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8121.7506 -8121.7506 -8190.4675 -8190.4675 265.94126 265.94126 23827.657 23827.657 -2613.8538 -2613.8538 18000 -8118.4813 -8118.4813 -8191.3557 -8191.3557 282.03146 282.03146 23814.561 23814.561 -1639.7087 -1639.7087 Loop time of 21.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.049 hours/ns, 45.918 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073351 | 0.073351 | 0.073351 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.68 Other | | 0.01856 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753362 ave 753362 max 753362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753362 Ave neighs/atom = 376.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.656159679362, Press = -5.77458909454587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8118.4813 -8118.4813 -8191.3557 -8191.3557 282.03146 282.03146 23814.561 23814.561 -1639.7087 -1639.7087 19000 -8120.2273 -8120.2273 -8191.2877 -8191.2877 275.01116 275.01116 23769.061 23769.061 1514.2341 1514.2341 Loop time of 24.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.507 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.797 | 23.797 | 23.797 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08298 | 0.08298 | 0.08298 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.80 Other | | 0.01857 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754542 ave 754542 max 754542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754542 Ave neighs/atom = 377.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.471862463242, Press = 0.939753844212724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8120.2273 -8120.2273 -8191.2877 -8191.2877 275.01116 275.01116 23769.061 23769.061 1514.2341 1514.2341 20000 -8117.1592 -8117.1592 -8188.5962 -8188.5962 276.46872 276.46872 23803.993 23803.993 -550.61498 -550.61498 Loop time of 21.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.266 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.348 | 21.348 | 21.348 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072365 | 0.072365 | 0.072365 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.73 Other | | 0.03649 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757870 ave 757870 max 757870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757870 Ave neighs/atom = 378.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.449418933811, Press = 2.57046611220544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8117.1592 -8117.1592 -8188.5962 -8188.5962 276.46872 276.46872 23803.993 23803.993 -550.61498 -550.61498 21000 -8120.0659 -8120.0659 -8189.8371 -8189.8371 270.02192 270.02192 23806.191 23806.191 -937.9263 -937.9263 Loop time of 19.9984 on 1 procs for 1000 steps with 2000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.004 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071119 | 0.071119 | 0.071119 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.61 Other | | 0.01794 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754894 ave 754894 max 754894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754894 Ave neighs/atom = 377.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286263766835, Press = -2.48430049235831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8120.0659 -8120.0659 -8189.8371 -8189.8371 270.02192 270.02192 23806.191 23806.191 -937.9263 -937.9263 22000 -8120.5471 -8120.5471 -8190.1881 -8190.1881 269.51802 269.51802 23759.5 23759.5 2300.3474 2300.3474 Loop time of 25.1468 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.767 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.877 | 24.877 | 24.877 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.56 Other | | 0.01829 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754710 ave 754710 max 754710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754710 Ave neighs/atom = 377.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.223579604012, Press = 0.325185153805031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8120.5471 -8120.5471 -8190.1881 -8190.1881 269.51802 269.51802 23759.5 23759.5 2300.3474 2300.3474 23000 -8113.7879 -8113.7879 -8186.102 -8186.102 279.86277 279.86277 23817.812 23817.812 -1150.4073 -1150.4073 Loop time of 25.8825 on 1 procs for 1000 steps with 2000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.636 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.593 | 25.593 | 25.593 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.47 Other | | 0.04526 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758658 ave 758658 max 758658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758658 Ave neighs/atom = 379.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.258356394194, Press = 5.63970704992233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8113.7879 -8113.7879 -8186.102 -8186.102 279.86277 279.86277 23817.812 23817.812 -1150.4073 -1150.4073 24000 -8120.3213 -8120.3213 -8188.6404 -8188.6404 264.40228 264.40228 23819.233 23819.233 -1777.1077 -1777.1077 Loop time of 24.4212 on 1 procs for 1000 steps with 2000 atoms Performance: 3.538 ns/day, 6.784 hours/ns, 40.948 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.114 | 24.114 | 24.114 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.72 Other | | 0.01832 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753708 ave 753708 max 753708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753708 Ave neighs/atom = 376.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352348905735, Press = -2.00523593809899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8120.3213 -8120.3213 -8188.6404 -8188.6404 264.40228 264.40228 23819.233 23819.233 -1777.1077 -1777.1077 25000 -8117.4178 -8117.4178 -8188.7924 -8188.7924 276.22693 276.22693 23781.596 23781.596 987.77891 987.77891 Loop time of 22.26 on 1 procs for 1000 steps with 2000 atoms Performance: 3.881 ns/day, 6.183 hours/ns, 44.924 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.039 | 22.039 | 22.039 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071547 | 0.071547 | 0.071547 | 0.0 | 0.32 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13116 | 0.13116 | 0.13116 | 0.0 | 0.59 Other | | 0.01833 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754302 ave 754302 max 754302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754302 Ave neighs/atom = 377.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.36040523365, Press = 0.0582239470065467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8117.4178 -8117.4178 -8188.7924 -8188.7924 276.22693 276.22693 23781.596 23781.596 987.77891 987.77891 26000 -8121.9212 -8121.9212 -8189.9018 -8189.9018 263.09172 263.09172 23800.15 23800.15 -588.79575 -588.79575 Loop time of 23.7556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.637 ns/day, 6.599 hours/ns, 42.095 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.60 Other | | 0.03595 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756006 ave 756006 max 756006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756006 Ave neighs/atom = 378.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.347095152888, Press = 1.15119615863811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8121.9212 -8121.9212 -8189.9018 -8189.9018 263.09172 263.09172 23800.15 23800.15 -588.79575 -588.79575 27000 -8118.3817 -8118.3817 -8188.4908 -8188.4908 271.32929 271.32929 23807.78 23807.78 -863.97524 -863.97524 Loop time of 21.8771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.710 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.659 | 21.659 | 21.659 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073771 | 0.073771 | 0.073771 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12634 | 0.12634 | 0.12634 | 0.0 | 0.58 Other | | 0.0184 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755372 ave 755372 max 755372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755372 Ave neighs/atom = 377.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.249124865347, Press = -1.8453563135277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8118.3817 -8118.3817 -8188.4908 -8188.4908 271.32929 271.32929 23807.78 23807.78 -863.97524 -863.97524 28000 -8124.2894 -8124.2894 -8191.3579 -8191.3579 259.56221 259.56221 23752.842 23752.842 2466.7435 2466.7435 Loop time of 20.9799 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.828 hours/ns, 47.665 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.724 | 20.724 | 20.724 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085417 | 0.085417 | 0.085417 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.72 Other | | 0.0184 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754922 ave 754922 max 754922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754922 Ave neighs/atom = 377.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23793.894572238 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0