# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.7839 3453.7839 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3467 -1595.3467 Loop time of 79.1729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.992 hours/ns, 12.631 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.887 | 78.887 | 78.887 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 0.05 Output | 5.25e-05 | 5.25e-05 | 5.25e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 0.29 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3467 -1595.3467 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.45504 513.45504 Loop time of 77.6114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.559 hours/ns, 12.885 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.322 | 77.322 | 77.322 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056542 | 0.056542 | 0.056542 | 0.0 | 0.07 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.21377 | 0.21377 | 0.21377 | 0.0 | 0.28 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313692.0 ave 313692 max 313692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313692 Ave neighs/atom = 78.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.45504 513.45504 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78575 359.78575 Loop time of 81.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.770 hours/ns, 12.200 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.704 | 81.704 | 81.704 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059662 | 0.059662 | 0.059662 | 0.0 | 0.07 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.18722 | 0.18722 | 0.18722 | 0.0 | 0.23 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313914.0 ave 313914 max 313914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313914 Ave neighs/atom = 78.478500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78575 359.78575 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664597 -41.664597 Loop time of 81.5912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.664 hours/ns, 12.256 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.327 | 81.327 | 81.327 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042956 | 0.042956 | 0.042956 | 0.0 | 0.05 Output | 7.8e-05 | 7.8e-05 | 7.8e-05 | 0.0 | 0.00 Modify | 0.1989 | 0.1989 | 0.1989 | 0.0 | 0.24 Other | | 0.02188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313942.0 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 78.485500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664597 -41.664597 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97874 -295.97874 Loop time of 81.0687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.519 hours/ns, 12.335 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.808 | 80.808 | 80.808 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039196 | 0.039196 | 0.039196 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.25 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313854.0 ave 313854 max 313854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313854 Ave neighs/atom = 78.463500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.611136067701, Press = -333.668789465903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97874 -295.97874 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4793 2027.4793 Loop time of 79.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.221 hours/ns, 12.501 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.749 | 79.749 | 79.749 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18642 | 0.18642 | 0.18642 | 0.0 | 0.23 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313804.0 ave 313804 max 313804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313804 Ave neighs/atom = 78.451000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.788199622969, Press = 6.19617746483936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4793 2027.4793 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9727 -2174.9727 Loop time of 77.6256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.563 hours/ns, 12.882 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.361 | 77.361 | 77.361 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18638 | 0.18638 | 0.18638 | 0.0 | 0.24 Other | | 0.03901 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314060.0 ave 314060 max 314060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314060 Ave neighs/atom = 78.515000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.017667461472, Press = 7.42250758978862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9727 -2174.9727 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30626 -104.30626 Loop time of 81.0738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.520 hours/ns, 12.334 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.802 | 80.802 | 80.802 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039528 | 0.039528 | 0.039528 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.24 Other | | 0.03903 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313778.0 ave 313778 max 313778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313778 Ave neighs/atom = 78.444500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.964957614611, Press = -22.1650930778766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30626 -104.30626 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80965 271.80965 44081.577 44081.577 584.35345 584.35345 Loop time of 79.067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.963 hours/ns, 12.647 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.82 | 78.82 | 78.82 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039408 | 0.039408 | 0.039408 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18794 | 0.18794 | 0.18794 | 0.0 | 0.24 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313732.0 ave 313732 max 313732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313732 Ave neighs/atom = 78.433000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.602525307992, Press = 1.69507515351212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80965 271.80965 44081.577 44081.577 584.35345 584.35345 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18345 278.18345 44139.015 44139.015 -1088.1294 -1088.1294 Loop time of 78.591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.831 hours/ns, 12.724 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.367 | 78.367 | 78.367 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039002 | 0.039002 | 0.039002 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16607 | 0.16607 | 0.16607 | 0.0 | 0.21 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313794.0 ave 313794 max 313794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313794 Ave neighs/atom = 78.448500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.920793401602, Press = -2.82756535593906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18345 278.18345 44139.015 44139.015 -1088.1294 -1088.1294 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17785 265.17785 44083.794 44083.794 857.98891 857.98891 Loop time of 82.4491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.903 hours/ns, 12.129 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.165 | 82.165 | 82.165 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039532 | 0.039532 | 0.039532 | 0.0 | 0.05 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.22523 | 0.22523 | 0.22523 | 0.0 | 0.27 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313740.0 ave 313740 max 313740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313740 Ave neighs/atom = 78.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.111360594056, Press = -5.06888254290903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17785 265.17785 44083.794 44083.794 857.98891 857.98891 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93849 272.93849 44077.693 44077.693 626.52294 626.52294 Loop time of 76.7658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.324 hours/ns, 13.027 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.531 | 76.531 | 76.531 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 0.05 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.17407 | 0.17407 | 0.17407 | 0.0 | 0.23 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313876.0 ave 313876 max 313876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313876 Ave neighs/atom = 78.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170097886455, Press = 6.06937368660038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93849 272.93849 44077.693 44077.693 626.52294 626.52294 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.987 44168.987 -2879.6145 -2879.6145 Loop time of 82.079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.800 hours/ns, 12.183 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.759 | 81.759 | 81.759 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059382 | 0.059382 | 0.059382 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24161 | 0.24161 | 0.24161 | 0.0 | 0.29 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313796.0 ave 313796 max 313796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313796 Ave neighs/atom = 78.449000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.041612279849, Press = -4.17412842022347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.987 44168.987 -2879.6145 -2879.6145 14000 -17520.901 -17520.901 -17661.44 -17661.44 271.8836 271.8836 44067.126 44067.126 971.66706 971.66706 Loop time of 80.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.341 hours/ns, 12.434 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.18 | 80.18 | 80.18 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040819 | 0.040819 | 0.040819 | 0.0 | 0.05 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.23 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313650.0 ave 313650 max 313650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313650 Ave neighs/atom = 78.412500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.838286511473, Press = -4.42970477613526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17520.901 -17520.901 -17661.44 -17661.44 271.8836 271.8836 44067.126 44067.126 971.66706 971.66706 15000 -17517.76 -17517.76 -17657.375 -17657.375 270.09615 270.09615 44096.825 44096.825 151.90686 151.90686 Loop time of 82.545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.929 hours/ns, 12.115 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.238 | 82.238 | 82.238 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20605 | 0.20605 | 0.20605 | 0.0 | 0.25 Other | | 0.04094 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313742.0 ave 313742 max 313742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313742 Ave neighs/atom = 78.435500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.824923862984, Press = 1.52589212179801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17517.76 -17517.76 -17657.375 -17657.375 270.09615 270.09615 44096.825 44096.825 151.90686 151.90686 16000 -17513.577 -17513.577 -17658.038 -17658.038 279.4691 279.4691 44126.699 44126.699 -1048.809 -1048.809 Loop time of 85.6058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.779 hours/ns, 11.681 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.29 | 85.29 | 85.29 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039963 | 0.039963 | 0.039963 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.25661 | 0.25661 | 0.25661 | 0.0 | 0.30 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313812.0 ave 313812 max 313812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313812 Ave neighs/atom = 78.453000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.766897900716, Press = -2.13168309089603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17513.577 -17513.577 -17658.038 -17658.038 279.4691 279.4691 44126.699 44126.699 -1048.809 -1048.809 17000 -17520.535 -17520.535 -17660.336 -17660.336 270.45626 270.45626 44076.721 44076.721 638.38876 638.38876 Loop time of 85.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.847 hours/ns, 11.648 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.601 | 85.601 | 85.601 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040104 | 0.040104 | 0.040104 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.20 Other | | 0.03911 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313638.0 ave 313638 max 313638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313638 Ave neighs/atom = 78.409500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.733403817539, Press = -2.64208326544287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17520.535 -17520.535 -17660.336 -17660.336 270.45626 270.45626 44076.721 44076.721 638.38876 638.38876 18000 -17514.937 -17514.937 -17657.561 -17657.561 275.91428 275.91428 44070.081 44070.081 1203.1519 1203.1519 Loop time of 80.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.352 hours/ns, 12.427 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.197 | 80.197 | 80.197 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.1723 | 0.1723 | 0.1723 | 0.0 | 0.21 Other | | 0.03906 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313840.0 ave 313840 max 313840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313840 Ave neighs/atom = 78.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.662610208951, Press = 3.64218796947789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17514.937 -17514.937 -17657.561 -17657.561 275.91428 275.91428 44070.081 44070.081 1203.1519 1203.1519 19000 -17518.092 -17518.092 -17658.704 -17658.704 272.02323 272.02323 44151.325 44151.325 -2256.7225 -2256.7225 Loop time of 81.4412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.623 hours/ns, 12.279 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.193 | 81.193 | 81.193 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04045 | 0.04045 | 0.04045 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18821 | 0.18821 | 0.18821 | 0.0 | 0.23 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313900.0 ave 313900 max 313900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313900 Ave neighs/atom = 78.475000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.63305897957, Press = -2.12922674047041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17518.092 -17518.092 -17658.704 -17658.704 272.02323 272.02323 44151.325 44151.325 -2256.7225 -2256.7225 20000 -17514.864 -17514.864 -17655.587 -17655.587 272.2386 272.2386 44073.67 44073.67 1307.0593 1307.0593 Loop time of 82.0854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.801 hours/ns, 12.182 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.819 | 81.819 | 81.819 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039341 | 0.039341 | 0.039341 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.18826 | 0.18826 | 0.18826 | 0.0 | 0.23 Other | | 0.03892 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313618.0 ave 313618 max 313618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313618 Ave neighs/atom = 78.404500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.662098150545, Press = -1.98690034045293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17514.864 -17514.864 -17655.587 -17655.587 272.2386 272.2386 44073.67 44073.67 1307.0593 1307.0593 21000 -17515.996 -17515.996 -17660.029 -17660.029 278.64154 278.64154 44104.894 44104.894 -388.72894 -388.72894 Loop time of 77.314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.476 hours/ns, 12.934 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.062 | 77.062 | 77.062 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 0.05 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.1932 | 0.1932 | 0.1932 | 0.0 | 0.25 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313932.0 ave 313932 max 313932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313932 Ave neighs/atom = 78.483000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.677779507298, Press = 1.31818695693871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17515.996 -17515.996 -17660.029 -17660.029 278.64154 278.64154 44104.894 44104.894 -388.72894 -388.72894 22000 -17521.585 -17521.585 -17660.716 -17660.716 269.1599 269.1599 44110.604 44110.604 -812.80411 -812.80411 Loop time of 77.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.507 hours/ns, 12.916 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.187 | 77.187 | 77.187 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039279 | 0.039279 | 0.039279 | 0.0 | 0.05 Output | 6.95e-05 | 6.95e-05 | 6.95e-05 | 0.0 | 0.00 Modify | 0.18021 | 0.18021 | 0.18021 | 0.0 | 0.23 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313716.0 ave 313716 max 313716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313716 Ave neighs/atom = 78.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.692620875903, Press = -1.39256111257922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17521.585 -17521.585 -17660.716 -17660.716 269.1599 269.1599 44110.604 44110.604 -812.80411 -812.80411 23000 -17515.88 -17515.88 -17657.682 -17657.682 274.32569 274.32569 44091.621 44091.621 338.13763 338.13763 Loop time of 77.3339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.482 hours/ns, 12.931 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.109 | 77.109 | 77.109 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039285 | 0.039285 | 0.039285 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.22 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313710.0 ave 313710 max 313710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313710 Ave neighs/atom = 78.427500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.671240284003, Press = -0.554335693676961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17515.88 -17515.88 -17657.682 -17657.682 274.32569 274.32569 44091.621 44091.621 338.13763 338.13763 24000 -17516.477 -17516.477 -17658.086 -17658.086 273.95146 273.95146 44105.168 44105.168 -291.34775 -291.34775 Loop time of 78.7714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.881 hours/ns, 12.695 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.525 | 78.525 | 78.525 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039322 | 0.039322 | 0.039322 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.24 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313826.0 ave 313826 max 313826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313826 Ave neighs/atom = 78.456500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.660342667467, Press = -0.147282070242469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17516.477 -17516.477 -17658.086 -17658.086 273.95146 273.95146 44105.168 44105.168 -291.34775 -291.34775 25000 -17515.238 -17515.238 -17655.86 -17655.86 272.04297 272.04297 44112.542 44112.542 -383.25029 -383.25029 Loop time of 77.7026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.457 | 77.457 | 77.457 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039823 | 0.039823 | 0.039823 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18725 | 0.18725 | 0.18725 | 0.0 | 0.24 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313816.0 ave 313816 max 313816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313816 Ave neighs/atom = 78.454000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.734117974617, Press = -0.836258944742806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17515.238 -17515.238 -17655.86 -17655.86 272.04297 272.04297 44112.542 44112.542 -383.25029 -383.25029 26000 -17517.956 -17517.956 -17655.909 -17655.909 266.87996 266.87996 44077.882 44077.882 1024.8834 1024.8834 Loop time of 75.8855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.079 hours/ns, 13.178 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.661 | 75.661 | 75.661 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039179 | 0.039179 | 0.039179 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1659 | 0.1659 | 0.1659 | 0.0 | 0.22 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313802.0 ave 313802 max 313802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313802 Ave neighs/atom = 78.450500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.78577021326, Press = -1.47768954843434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17517.956 -17517.956 -17655.909 -17655.909 266.87996 266.87996 44077.882 44077.882 1024.8834 1024.8834 27000 -17515.849 -17515.849 -17658.421 -17658.421 275.81519 275.81519 44102.897 44102.897 -235.47394 -235.47394 Loop time of 71.9242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.979 hours/ns, 13.904 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.696 | 71.696 | 71.696 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0395 | 0.0395 | 0.0395 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 0.24 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313904.0 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.879741017428, Press = 0.912629168031597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17515.849 -17515.849 -17658.421 -17658.421 275.81519 275.81519 44102.897 44102.897 -235.47394 -235.47394 28000 -17516.512 -17516.512 -17656.979 -17656.979 271.7436 271.7436 44132.968 44132.968 -1358.3058 -1358.3058 Loop time of 70.727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.646 hours/ns, 14.139 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.502 | 70.502 | 70.502 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.24 Other | | 0.01902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313910.0 ave 313910 max 313910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313910 Ave neighs/atom = 78.477500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.928747340857, Press = -2.23150963764424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17516.512 -17516.512 -17656.979 -17656.979 271.7436 271.7436 44132.968 44132.968 -1358.3058 -1358.3058 29000 -17517.081 -17517.081 -17656.574 -17656.574 269.85852 269.85852 44041.078 44041.078 2531.5842 2531.5842 Loop time of 71.131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.759 hours/ns, 14.059 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.899 | 70.899 | 70.899 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 0.06 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.17326 | 0.17326 | 0.17326 | 0.0 | 0.24 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313796.0 ave 313796 max 313796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313796 Ave neighs/atom = 78.449000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.001979101113, Press = -0.998113128227422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17517.081 -17517.081 -17656.574 -17656.574 269.85852 269.85852 44041.078 44041.078 2531.5842 2531.5842 30000 -17511.635 -17511.635 -17654.519 -17654.519 276.41795 276.41795 44122.842 44122.842 -647.92706 -647.92706 Loop time of 68.2049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.946 hours/ns, 14.662 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.976 | 67.976 | 67.976 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 0.06 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.17201 | 0.17201 | 0.17201 | 0.0 | 0.25 Other | | 0.01861 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313928.0 ave 313928 max 313928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313928 Ave neighs/atom = 78.482000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.03508801255, Press = 0.718868676820169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17511.635 -17511.635 -17654.519 -17654.519 276.41795 276.41795 44122.842 44122.842 -647.92706 -647.92706 31000 -17517.108 -17517.108 -17657.193 -17657.193 271.00503 271.00503 44101.84 44101.84 -90.165406 -90.165406 Loop time of 67.974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.882 hours/ns, 14.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.752 | 67.752 | 67.752 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038974 | 0.038974 | 0.038974 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.24 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313810.0 ave 313810 max 313810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313810 Ave neighs/atom = 78.452500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.093499789825, Press = -1.19904312750478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17517.108 -17517.108 -17657.193 -17657.193 271.00503 271.00503 44101.84 44101.84 -90.165406 -90.165406 32000 -17515.473 -17515.473 -17657.164 -17657.164 274.11154 274.11154 44087.909 44087.909 458.40986 458.40986 Loop time of 68.324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.979 hours/ns, 14.636 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.101 | 68.101 | 68.101 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039119 | 0.039119 | 0.039119 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.24 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313910.0 ave 313910 max 313910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313910 Ave neighs/atom = 78.477500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.143568384844, Press = -0.349105683433481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17515.473 -17515.473 -17657.164 -17657.164 274.11154 274.11154 44087.909 44087.909 458.40986 458.40986 33000 -17515.827 -17515.827 -17657.017 -17657.017 273.14187 273.14187 44125.312 44125.312 -1055.7444 -1055.7444 Loop time of 68.0444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.82 | 67.82 | 67.82 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039044 | 0.039044 | 0.039044 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16452 | 0.16452 | 0.16452 | 0.0 | 0.24 Other | | 0.02066 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313838.0 ave 313838 max 313838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313838 Ave neighs/atom = 78.459500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.135429888168, Press = -0.556655430080071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17515.827 -17515.827 -17657.017 -17657.017 273.14187 273.14187 44125.312 44125.312 -1055.7444 -1055.7444 34000 -17516.652 -17516.652 -17656.8 -17656.8 271.12682 271.12682 44072.704 44072.704 1209.6448 1209.6448 Loop time of 68.471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.020 hours/ns, 14.605 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.248 | 68.248 | 68.248 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039 | 0.039 | 0.039 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.24 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313782.0 ave 313782 max 313782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313782 Ave neighs/atom = 78.445500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.139884658901, Press = -2.43760072130656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17516.652 -17516.652 -17656.8 -17656.8 271.12682 271.12682 44072.704 44072.704 1209.6448 1209.6448 35000 -17513.802 -17513.802 -17655.337 -17655.337 273.80987 273.80987 44073.173 44073.173 1322.734 1322.734 Loop time of 68.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.963 hours/ns, 14.648 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.045 | 68.045 | 68.045 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038906 | 0.038906 | 0.038906 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16486 | 0.16486 | 0.16486 | 0.0 | 0.24 Other | | 0.01878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313918.0 ave 313918 max 313918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313918 Ave neighs/atom = 78.479500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133540077713, Press = 1.57009308343094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17513.802 -17513.802 -17655.337 -17655.337 273.80987 273.80987 44073.173 44073.173 1322.734 1322.734 36000 -17520.297 -17520.297 -17659.343 -17659.343 268.99407 268.99407 44131.671 44131.671 -1521.5735 -1521.5735 Loop time of 68.5305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.036 hours/ns, 14.592 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.306 | 68.306 | 68.306 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039433 | 0.039433 | 0.039433 | 0.0 | 0.06 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16582 | 0.16582 | 0.16582 | 0.0 | 0.24 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313962.0 ave 313962 max 313962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313962 Ave neighs/atom = 78.490500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.090191015725, Press = -0.636690024626432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17520.297 -17520.297 -17659.343 -17659.343 268.99407 268.99407 44131.671 44131.671 -1521.5735 -1521.5735 37000 -17514.657 -17514.657 -17656.33 -17656.33 274.07598 274.07598 44090.405 44090.405 574.89243 574.89243 Loop time of 67.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.708 hours/ns, 14.848 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.129 | 67.129 | 67.129 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16326 | 0.16326 | 0.16326 | 0.0 | 0.24 Other | | 0.01847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313800.0 ave 313800 max 313800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313800 Ave neighs/atom = 78.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.098236305537, Press = -1.22483160357168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17514.657 -17514.657 -17656.33 -17656.33 274.07598 274.07598 44090.405 44090.405 574.89243 574.89243 38000 -17517.066 -17517.066 -17658.276 -17658.276 273.18147 273.18147 44092.48 44092.48 199.89779 199.89779 Loop time of 67.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.867 hours/ns, 14.723 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.7 | 67.7 | 67.7 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16436 | 0.16436 | 0.16436 | 0.0 | 0.24 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313856.0 ave 313856 max 313856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313856 Ave neighs/atom = 78.464000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.122524833218, Press = 0.310770299849662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.066 -17517.066 -17658.276 -17658.276 273.18147 273.18147 44092.48 44092.48 199.89779 199.89779 39000 -17518.827 -17518.827 -17658.151 -17658.151 269.532 269.532 44116.777 44116.777 -767.41557 -767.41557 Loop time of 66.9167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.588 hours/ns, 14.944 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.697 | 66.697 | 66.697 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038953 | 0.038953 | 0.038953 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.24 Other | | 0.01838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313880.0 ave 313880 max 313880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313880 Ave neighs/atom = 78.470000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.153466518164, Press = -0.889405056994596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17518.827 -17518.827 -17658.151 -17658.151 269.532 269.532 44116.777 44116.777 -767.41557 -767.41557 40000 -17513.336 -17513.336 -17656.118 -17656.118 276.22237 276.22237 44059.669 44059.669 1824.1861 1824.1861 Loop time of 67.8363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.843 hours/ns, 14.741 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.614 | 67.614 | 67.614 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039119 | 0.039119 | 0.039119 | 0.0 | 0.06 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.16391 | 0.16391 | 0.16391 | 0.0 | 0.24 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313708.0 ave 313708 max 313708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313708 Ave neighs/atom = 78.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.153542601618, Press = -1.04183900693239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17513.336 -17513.336 -17656.118 -17656.118 276.22237 276.22237 44059.669 44059.669 1824.1861 1824.1861 41000 -17518.795 -17518.795 -17657.028 -17657.028 267.42208 267.42208 44098.351 44098.351 55.364635 55.364635 Loop time of 67.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.846 hours/ns, 14.739 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.618 | 67.618 | 67.618 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038774 | 0.038774 | 0.038774 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.17007 | 0.17007 | 0.17007 | 0.0 | 0.25 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313876.0 ave 313876 max 313876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313876 Ave neighs/atom = 78.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157871334319, Press = 1.73536996443928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.795 -17518.795 -17657.028 -17657.028 267.42208 267.42208 44098.351 44098.351 55.364635 55.364635 42000 -17512.669 -17512.669 -17653.439 -17653.439 272.32946 272.32946 44135.285 44135.285 -1135.7989 -1135.7989 Loop time of 68.1527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.931 hours/ns, 14.673 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.93 | 67.93 | 67.93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038677 | 0.038677 | 0.038677 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16526 | 0.16526 | 0.16526 | 0.0 | 0.24 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313846.0 ave 313846 max 313846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313846 Ave neighs/atom = 78.461500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.161937060484, Press = -1.09045872106672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17512.669 -17512.669 -17653.439 -17653.439 272.32946 272.32946 44135.285 44135.285 -1135.7989 -1135.7989 43000 -17516.165 -17516.165 -17655.331 -17655.331 269.22467 269.22467 44079.495 44079.495 980.76241 980.76241 Loop time of 68.4117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.003 hours/ns, 14.617 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.189 | 68.189 | 68.189 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.24 Other | | 0.01868 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313852.0 ave 313852 max 313852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313852 Ave neighs/atom = 78.463000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.165577784462, Press = -0.496261996174865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17516.165 -17516.165 -17655.331 -17655.331 269.22467 269.22467 44079.495 44079.495 980.76241 980.76241 44000 -17515.103 -17515.103 -17655.743 -17655.743 272.07653 272.07653 44109.094 44109.094 -235.76998 -235.76998 Loop time of 67.831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.842 hours/ns, 14.743 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.611 | 67.611 | 67.611 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 0.06 Output | 6.09e-05 | 6.09e-05 | 6.09e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.24 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313918.0 ave 313918 max 313918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313918 Ave neighs/atom = 78.479500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44101.2435053175 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0