# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.634428912401205*${_u_distance} variable latticeconst_converted equal 5.634428912401205*1 lattice fcc ${latticeconst_converted} lattice fcc 5.63442891240121 Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0105231 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Kr mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 178875.026769171 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 178875.026769171*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 178875.026769171 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -334.97057 -334.97057 -465.82667 -465.82667 253.15 253.15 178875.03 178875.03 781.38129 781.38129 1000 -188.95822 -188.95822 -310.91422 -310.91422 235.93215 235.93215 232288.8 232288.8 889.9419 889.9419 Loop time of 90.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.258 hours/ns, 10.998 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.872 | 88.872 | 88.872 | 0.0 | 97.74 Neigh | 1.2477 | 1.2477 | 1.2477 | 0.0 | 1.37 Comm | 0.2123 | 0.2123 | 0.2123 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.51613 | 0.51613 | 0.51613 | 0.0 | 0.57 Other | | 0.08153 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864 ave 10864 max 10864 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: 1.32669e+06 ave 1.32669e+06 max 1.32669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326692 Ave neighs/atom = 331.673 Neighbor list builds = 11 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -188.95822 -188.95822 -310.91422 -310.91422 235.93215 235.93215 232288.8 232288.8 889.9419 889.9419 2000 -108.61456 -108.61456 -240.96934 -240.96934 256.0493 256.0493 292349.18 292349.18 392.57711 392.57711 Loop time of 70.7356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.552 | 68.552 | 68.552 | 0.0 | 96.91 Neigh | 1.2789 | 1.2789 | 1.2789 | 0.0 | 1.81 Comm | 0.20688 | 0.20688 | 0.20688 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51671 | 0.51671 | 0.51671 | 0.0 | 0.73 Other | | 0.1814 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9557 ave 9557 max 9557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02963e+06 ave 1.02963e+06 max 1.02963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1029632 Ave neighs/atom = 257.408 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -108.61456 -108.61456 -240.96934 -240.96934 256.0493 256.0493 292349.18 292349.18 392.57711 392.57711 3000 -74.167417 -74.167417 -205.00519 -205.00519 253.11454 253.11454 341314.3 341314.3 214.87074 214.87074 Loop time of 58.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.855 | 56.855 | 56.855 | 0.0 | 97.61 Neigh | 0.7933 | 0.7933 | 0.7933 | 0.0 | 1.36 Comm | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37656 | 0.37656 | 0.37656 | 0.0 | 0.65 Other | | 0.04077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8961 ave 8961 max 8961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 881122 ave 881122 max 881122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 881122 Ave neighs/atom = 220.28 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -74.167417 -74.167417 -205.00519 -205.00519 253.11454 253.11454 341314.3 341314.3 214.87074 214.87074 4000 -50.656161 -50.656161 -182.07858 -182.07858 254.24557 254.24557 386321.99 386321.99 138.77293 138.77293 Loop time of 51.4315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.287 hours/ns, 19.443 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.866 | 49.866 | 49.866 | 0.0 | 96.96 Neigh | 0.70865 | 0.70865 | 0.70865 | 0.0 | 1.38 Comm | 0.25973 | 0.25973 | 0.25973 | 0.0 | 0.51 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55662 | 0.55662 | 0.55662 | 0.0 | 1.08 Other | | 0.04049 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8544 ave 8544 max 8544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 781768 ave 781768 max 781768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781768 Ave neighs/atom = 195.442 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -50.656161 -50.656161 -182.07858 -182.07858 254.24557 254.24557 386321.99 386321.99 138.77293 138.77293 5000 -33.099873 -33.099873 -162.73832 -162.73832 250.79437 250.79437 431732.52 431732.52 130.80375 130.80375 Loop time of 46.0252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.785 hours/ns, 21.727 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.613 | 44.613 | 44.613 | 0.0 | 96.93 Neigh | 0.60882 | 0.60882 | 0.60882 | 0.0 | 1.32 Comm | 0.25621 | 0.25621 | 0.25621 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52662 | 0.52662 | 0.52662 | 0.0 | 1.14 Other | | 0.02009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8112 ave 8112 max 8112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697542 ave 697542 max 697542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697542 Ave neighs/atom = 174.386 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.137531158756, Press = 124.491248966985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -33.099873 -33.099873 -162.73832 -162.73832 250.79437 250.79437 431732.52 431732.52 130.80375 130.80375 6000 -11.902642 -11.902642 -145.2016 -145.2016 257.87588 257.87588 485234.02 485234.02 127.63316 127.63316 Loop time of 41.0009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.389 hours/ns, 24.390 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.616 | 39.616 | 39.616 | 0.0 | 96.62 Neigh | 0.54861 | 0.54861 | 0.54861 | 0.0 | 1.34 Comm | 0.25398 | 0.25398 | 0.25398 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54172 | 0.54172 | 0.54172 | 0.0 | 1.32 Other | | 0.04026 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7714 ave 7714 max 7714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623752 ave 623752 max 623752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623752 Ave neighs/atom = 155.938 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.924857170998, Press = 132.359803292247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11.902642 -11.902642 -145.2016 -145.2016 257.87588 257.87588 485234.02 485234.02 127.63316 127.63316 7000 -2.3645273 -2.3645273 -130.8815 -130.8815 248.62479 248.62479 542515.2 542515.2 103.53044 103.53044 Loop time of 36.9551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.265 hours/ns, 27.060 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.619 | 35.619 | 35.619 | 0.0 | 96.38 Neigh | 0.56287 | 0.56287 | 0.56287 | 0.0 | 1.52 Comm | 0.19176 | 0.19176 | 0.19176 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48198 | 0.48198 | 0.48198 | 0.0 | 1.30 Other | | 0.09984 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7324 ave 7324 max 7324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559358 ave 559358 max 559358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559358 Ave neighs/atom = 139.839 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.054483810143, Press = 122.208502281234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2.3645273 -2.3645273 -130.8815 -130.8815 248.62479 248.62479 542515.2 542515.2 103.53044 103.53044 8000 12.865937 12.865937 -116.99004 -116.99004 251.2152 251.2152 612849.12 612849.12 113.06302 113.06302 Loop time of 33.7136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.365 hours/ns, 29.662 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.433 | 32.433 | 32.433 | 0.0 | 96.20 Neigh | 0.54618 | 0.54618 | 0.54618 | 0.0 | 1.62 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5239 | 0.5239 | 0.5239 | 0.0 | 1.55 Other | | 0.05996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498754 ave 498754 max 498754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498754 Ave neighs/atom = 124.689 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.94380338955, Press = 119.424441773834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 12.865937 12.865937 -116.99004 -116.99004 251.2152 251.2152 612849.12 612849.12 113.06302 113.06302 9000 26.486132 26.486132 -106.20989 -106.20989 256.70946 256.70946 691141.77 691141.77 92.343847 92.343847 Loop time of 29.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.767 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.671 | 28.671 | 28.671 | 0.0 | 96.82 Neigh | 0.4562 | 0.4562 | 0.4562 | 0.0 | 1.54 Comm | 0.086754 | 0.086754 | 0.086754 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38068 | 0.38068 | 0.38068 | 0.0 | 1.29 Other | | 0.01947 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6706 ave 6706 max 6706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444340 ave 444340 max 444340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444340 Ave neighs/atom = 111.085 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.945878113231, Press = 114.738260412159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 26.486132 26.486132 -106.20989 -106.20989 256.70946 256.70946 691141.77 691141.77 92.343847 92.343847 10000 35.681718 35.681718 -94.836538 -94.836538 252.49642 252.49642 784293.7 784293.7 93.957295 93.957295 Loop time of 26.7474 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.430 hours/ns, 37.387 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.673 | 25.673 | 25.673 | 0.0 | 95.98 Neigh | 0.46812 | 0.46812 | 0.46812 | 0.0 | 1.75 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4427 | 0.4427 | 0.4427 | 0.0 | 1.66 Other | | 0.0589 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6335 ave 6335 max 6335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 393428 ave 393428 max 393428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393428 Ave neighs/atom = 98.357 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.015875916732, Press = 111.226479800258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 35.681718 35.681718 -94.836538 -94.836538 252.49642 252.49642 784293.7 784293.7 93.957295 93.957295 11000 47.127559 47.127559 -85.159524 -85.159524 255.91833 255.91833 893286.81 893286.81 89.834174 89.834174 Loop time of 23.7556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.637 ns/day, 6.599 hours/ns, 42.095 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.701 | 22.701 | 22.701 | 0.0 | 95.56 Neigh | 0.45036 | 0.45036 | 0.45036 | 0.0 | 1.90 Comm | 0.083143 | 0.083143 | 0.083143 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48209 | 0.48209 | 0.48209 | 0.0 | 2.03 Other | | 0.03877 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345212 ave 345212 max 345212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345212 Ave neighs/atom = 86.303 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.973066563264, Press = 107.708692885242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 47.127559 47.127559 -85.159524 -85.159524 255.91833 255.91833 893286.81 893286.81 89.834174 89.834174 12000 53.713105 53.713105 -75.466319 -75.466319 249.90636 249.90636 1023915.4 1023915.4 82.962514 82.962514 Loop time of 21.1956 on 1 procs for 1000 steps with 4000 atoms Performance: 4.076 ns/day, 5.888 hours/ns, 47.180 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 95.25 Neigh | 0.42799 | 0.42799 | 0.42799 | 0.0 | 2.02 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 0.47 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41952 | 0.41952 | 0.41952 | 0.0 | 1.98 Other | | 0.05836 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304200 ave 304200 max 304200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304200 Ave neighs/atom = 76.05 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.928344537405, Press = 104.61022166297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 53.713105 53.713105 -75.466319 -75.466319 249.90636 249.90636 1023915.4 1023915.4 82.962514 82.962514 13000 63.933664 63.933664 -66.80715 -66.80715 252.92697 252.92697 1177992 1177992 69.527523 69.527523 Loop time of 18.9064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.892 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.822 | 17.822 | 17.822 | 0.0 | 94.27 Neigh | 0.40238 | 0.40238 | 0.40238 | 0.0 | 2.13 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42349 | 0.42349 | 0.42349 | 0.0 | 2.24 Other | | 0.1185 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5327 ave 5327 max 5327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265474 ave 265474 max 265474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265474 Ave neighs/atom = 66.3685 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.085525314544, Press = 101.448274349527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 63.933664 63.933664 -66.80715 -66.80715 252.92697 252.92697 1177992 1177992 69.527523 69.527523 14000 71.294598 71.294598 -59.372601 -59.372601 252.78456 252.78456 1354704.5 1354704.5 68.951414 68.951414 Loop time of 16.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 5.193 ns/day, 4.622 hours/ns, 60.103 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.654 | 15.654 | 15.654 | 0.0 | 94.08 Neigh | 0.39046 | 0.39046 | 0.39046 | 0.0 | 2.35 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41859 | 0.41859 | 0.41859 | 0.0 | 2.52 Other | | 0.05797 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5067 ave 5067 max 5067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232392 ave 232392 max 232392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232392 Ave neighs/atom = 58.098 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.07099584865, Press = 97.9002292964292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 71.294598 71.294598 -59.372601 -59.372601 252.78456 252.78456 1354704.5 1354704.5 68.951414 68.951414 15000 77.054515 77.054515 -53.467199 -53.467199 252.50311 252.50311 1568205.4 1568205.4 56.770442 56.770442 Loop time of 14.5785 on 1 procs for 1000 steps with 4000 atoms Performance: 5.927 ns/day, 4.050 hours/ns, 68.594 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.629 | 13.629 | 13.629 | 0.0 | 93.49 Neigh | 0.33824 | 0.33824 | 0.33824 | 0.0 | 2.32 Comm | 0.11502 | 0.11502 | 0.11502 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41848 | 0.41848 | 0.41848 | 0.0 | 2.87 Other | | 0.07793 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201654 ave 201654 max 201654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201654 Ave neighs/atom = 50.4135 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.092221942697, Press = 94.6411367888894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 77.054515 77.054515 -53.467199 -53.467199 252.50311 252.50311 1568205.4 1568205.4 56.770442 56.770442 16000 83.833741 83.833741 -46.574194 -46.574194 252.28299 252.28299 1822718.3 1822718.3 53.227656 53.227656 Loop time of 12.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 6.708 ns/day, 3.578 hours/ns, 77.642 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.956 | 11.956 | 11.956 | 0.0 | 92.83 Neigh | 0.31474 | 0.31474 | 0.31474 | 0.0 | 2.44 Comm | 0.093463 | 0.093463 | 0.093463 | 0.0 | 0.73 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43789 | 0.43789 | 0.43789 | 0.0 | 3.40 Other | | 0.0775 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174534 ave 174534 max 174534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174534 Ave neighs/atom = 43.6335 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.029367413619, Press = 91.4600297909417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 83.833741 83.833741 -46.574194 -46.574194 252.28299 252.28299 1822718.3 1822718.3 53.227656 53.227656 17000 90.85369 90.85369 -40.118326 -40.118326 253.37425 253.37425 2122860.1 2122860.1 46.583713 46.583713 Loop time of 11.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 7.770 ns/day, 3.089 hours/ns, 89.925 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 92.23 Neigh | 0.33514 | 0.33514 | 0.33514 | 0.0 | 3.01 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35842 | 0.35842 | 0.35842 | 0.0 | 3.22 Other | | 0.05735 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150194 ave 150194 max 150194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150194 Ave neighs/atom = 37.5485 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.911577160853, Press = 88.2667990236618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 90.85369 90.85369 -40.118326 -40.118326 253.37425 253.37425 2122860.1 2122860.1 46.583713 46.583713 18000 95.770005 95.770005 -34.740487 -34.740487 252.4814 252.4814 2481605 2481605 46.393755 46.393755 Loop time of 10.0764 on 1 procs for 1000 steps with 4000 atoms Performance: 8.574 ns/day, 2.799 hours/ns, 99.242 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1925 | 9.1925 | 9.1925 | 0.0 | 91.23 Neigh | 0.35661 | 0.35661 | 0.35661 | 0.0 | 3.54 Comm | 0.090776 | 0.090776 | 0.090776 | 0.0 | 0.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3993 | 0.3993 | 0.3993 | 0.0 | 3.96 Other | | 0.03719 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128810 ave 128810 max 128810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128810 Ave neighs/atom = 32.2025 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993866362304, Press = 85.1644437616374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 95.770005 95.770005 -34.740487 -34.740487 252.4814 252.4814 2481605 2481605 46.393755 46.393755 19000 100.627 100.627 -29.913287 -29.913287 252.53904 252.53904 2904884.9 2904884.9 40.29827 40.29827 Loop time of 8.36955 on 1 procs for 1000 steps with 4000 atoms Performance: 10.323 ns/day, 2.325 hours/ns, 119.481 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5467 | 7.5467 | 7.5467 | 0.0 | 90.17 Neigh | 0.27607 | 0.27607 | 0.27607 | 0.0 | 3.30 Comm | 0.048527 | 0.048527 | 0.048527 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46146 | 0.46146 | 0.46146 | 0.0 | 5.51 Other | | 0.03674 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110304 ave 110304 max 110304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110304 Ave neighs/atom = 27.576 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993765705961, Press = 82.0867086159175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 100.627 100.627 -29.913287 -29.913287 252.53904 252.53904 2904884.9 2904884.9 40.29827 40.29827 20000 104.64065 104.64065 -25.77014 -25.77014 252.28851 252.28851 3412990.3 3412990.3 33.02647 33.02647 Loop time of 6.59996 on 1 procs for 1000 steps with 4000 atoms Performance: 13.091 ns/day, 1.833 hours/ns, 151.516 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.85 | 5.85 | 5.85 | 0.0 | 88.64 Neigh | 0.22134 | 0.22134 | 0.22134 | 0.0 | 3.35 Comm | 0.066949 | 0.066949 | 0.066949 | 0.0 | 1.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42549 | 0.42549 | 0.42549 | 0.0 | 6.45 Other | | 0.03618 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94184 ave 94184 max 94184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94184 Ave neighs/atom = 23.546 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.988507728116, Press = 79.1224368892762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 104.64065 104.64065 -25.77014 -25.77014 252.28851 252.28851 3412990.3 3412990.3 33.02647 33.02647 21000 107.5364 107.5364 -22.078959 -22.078959 250.74971 250.74971 4009260.8 4009260.8 29.066073 29.066073 Loop time of 6.3801 on 1 procs for 1000 steps with 4000 atoms Performance: 13.542 ns/day, 1.772 hours/ns, 156.737 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.723 | 5.723 | 5.723 | 0.0 | 89.70 Neigh | 0.23735 | 0.23735 | 0.23735 | 0.0 | 3.72 Comm | 0.066205 | 0.066205 | 0.066205 | 0.0 | 1.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31743 | 0.31743 | 0.31743 | 0.0 | 4.98 Other | | 0.03603 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80064 ave 80064 max 80064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80064 Ave neighs/atom = 20.016 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.027076388453, Press = 76.1981515326216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 107.5364 107.5364 -22.078959 -22.078959 250.74971 250.74971 4009260.8 4009260.8 29.066073 29.066073 22000 111.60575 111.60575 -19.69229 -19.69229 254.00495 254.00495 4714732.9 4714732.9 26.357584 26.357584 Loop time of 5.7822 on 1 procs for 1000 steps with 4000 atoms Performance: 14.942 ns/day, 1.606 hours/ns, 172.945 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9851 | 4.9851 | 4.9851 | 0.0 | 86.22 Neigh | 0.32932 | 0.32932 | 0.32932 | 0.0 | 5.70 Comm | 0.045398 | 0.045398 | 0.045398 | 0.0 | 0.79 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.3863 | 0.3863 | 0.3863 | 0.0 | 6.68 Other | | 0.03599 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67934 ave 67934 max 67934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67934 Ave neighs/atom = 16.9835 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.018790329092, Press = 73.3728581898763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 111.60575 111.60575 -19.69229 -19.69229 254.00495 254.00495 4714732.9 4714732.9 26.357584 26.357584 23000 114.04816 114.04816 -16.846046 -16.846046 253.22372 253.22372 5546482.8 5546482.8 22.043525 22.043525 Loop time of 5.06299 on 1 procs for 1000 steps with 4000 atoms Performance: 17.065 ns/day, 1.406 hours/ns, 197.512 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4548 | 4.4548 | 4.4548 | 0.0 | 87.99 Neigh | 0.20307 | 0.20307 | 0.20307 | 0.0 | 4.01 Comm | 0.04384 | 0.04384 | 0.04384 | 0.0 | 0.87 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32654 | 0.32654 | 0.32654 | 0.0 | 6.45 Other | | 0.0347 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58538 ave 58538 max 58538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58538 Ave neighs/atom = 14.6345 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.972882052741, Press = 70.6474152455042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 114.04816 114.04816 -16.846046 -16.846046 253.22372 253.22372 5546482.8 5546482.8 22.043525 22.043525 24000 117.70203 117.70203 -13.860618 -13.860618 254.51687 254.51687 6529300.7 6529300.7 20.333616 20.333616 Loop time of 4.30023 on 1 procs for 1000 steps with 4000 atoms Performance: 20.092 ns/day, 1.195 hours/ns, 232.546 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4025 | 3.4025 | 3.4025 | 0.0 | 79.12 Neigh | 0.24949 | 0.24949 | 0.24949 | 0.0 | 5.80 Comm | 0.09544 | 0.09544 | 0.09544 | 0.0 | 2.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49727 | 0.49727 | 0.49727 | 0.0 | 11.56 Other | | 0.05554 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2747 ave 2747 max 2747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49768 ave 49768 max 49768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49768 Ave neighs/atom = 12.442 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.988784517041, Press = 68.0362302463761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 117.70203 117.70203 -13.860618 -13.860618 254.51687 254.51687 6529300.7 6529300.7 20.333616 20.333616 25000 121.51147 121.51147 -11.753523 -11.753523 257.81017 257.81017 7710802.4 7710802.4 17.454807 17.454807 Loop time of 3.88435 on 1 procs for 1000 steps with 4000 atoms Performance: 22.243 ns/day, 1.079 hours/ns, 257.443 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2243 | 3.2243 | 3.2243 | 0.0 | 83.01 Neigh | 0.25686 | 0.25686 | 0.25686 | 0.0 | 6.61 Comm | 0.051463 | 0.051463 | 0.051463 | 0.0 | 1.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31651 | 0.31651 | 0.31651 | 0.0 | 8.15 Other | | 0.03519 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42124 ave 42124 max 42124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42124 Ave neighs/atom = 10.531 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.024212538144, Press = 65.5618770127221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 121.51147 121.51147 -11.753523 -11.753523 257.81017 257.81017 7710802.4 7710802.4 17.454807 17.454807 26000 121.05352 121.05352 -10.221236 -10.221236 253.95991 253.95991 9099343.1 9099343.1 14.203407 14.203407 Loop time of 3.10301 on 1 procs for 1000 steps with 4000 atoms Performance: 27.844 ns/day, 0.862 hours/ns, 322.267 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5185 | 2.5185 | 2.5185 | 0.0 | 81.16 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 4.33 Comm | 0.06037 | 0.06037 | 0.06037 | 0.0 | 1.95 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35523 | 0.35523 | 0.35523 | 0.0 | 11.45 Other | | 0.03463 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2420 ave 2420 max 2420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35564 ave 35564 max 35564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35564 Ave neighs/atom = 8.891 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.001457956329, Press = 63.1911323183481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 121.05352 121.05352 -10.221236 -10.221236 253.95991 253.95991 9099343.1 9099343.1 14.203407 14.203407 27000 118.11081 118.11081 -8.6185688 -8.6185688 245.16657 245.16657 10746806 10746806 11.9591 11.9591 Loop time of 3.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 26.068 ns/day, 0.921 hours/ns, 301.713 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.677 | 2.677 | 2.677 | 0.0 | 80.77 Neigh | 0.14766 | 0.14766 | 0.14766 | 0.0 | 4.46 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 1.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39572 | 0.39572 | 0.39572 | 0.0 | 11.94 Other | | 0.05457 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2267 ave 2267 max 2267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30280 ave 30280 max 30280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30280 Ave neighs/atom = 7.57 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.970592145731, Press = 60.9366293357669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 118.11081 118.11081 -8.6185688 -8.6185688 245.16657 245.16657 10746806 10746806 11.9591 11.9591 28000 122.69305 122.69305 -7.2876542 -7.2876542 251.45649 251.45649 12675205 12675205 10.408906 10.408906 Loop time of 2.91269 on 1 procs for 1000 steps with 4000 atoms Performance: 29.663 ns/day, 0.809 hours/ns, 343.326 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1553 | 2.1553 | 2.1553 | 0.0 | 74.00 Neigh | 0.24521 | 0.24521 | 0.24521 | 0.0 | 8.42 Comm | 0.059176 | 0.059176 | 0.059176 | 0.0 | 2.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43834 | 0.43834 | 0.43834 | 0.0 | 15.05 Other | | 0.01465 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25536 ave 25536 max 25536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25536 Ave neighs/atom = 6.384 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.946354447538, Press = 58.7877273884304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 122.69305 122.69305 -7.2876542 -7.2876542 251.45649 251.45649 12675205 12675205 10.408906 10.408906 29000 124.56067 124.56067 -6.4400745 -6.4400745 253.42982 253.42982 14958652 14958652 8.8928232 8.8928232 Loop time of 2.46032 on 1 procs for 1000 steps with 4000 atoms Performance: 35.117 ns/day, 0.683 hours/ns, 406.451 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7813 | 1.7813 | 1.7813 | 0.0 | 72.40 Neigh | 0.21028 | 0.21028 | 0.21028 | 0.0 | 8.55 Comm | 0.078496 | 0.078496 | 0.078496 | 0.0 | 3.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29601 | 0.29601 | 0.29601 | 0.0 | 12.03 Other | | 0.09423 | | | 3.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21638 ave 21638 max 21638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21638 Ave neighs/atom = 5.4095 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.946509957223, Press = 56.7507555004605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.35 | 10.35 | 10.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 124.56067 124.56067 -6.4400745 -6.4400745 253.42982 253.42982 14958652 14958652 8.8928232 8.8928232 30000 124.69607 124.69607 -5.6465034 -5.6465034 252.15655 252.15655 17662722 17662722 7.5082186 7.5082186 Loop time of 2.51358 on 1 procs for 1000 steps with 4000 atoms Performance: 34.373 ns/day, 0.698 hours/ns, 397.839 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7913 | 1.7913 | 1.7913 | 0.0 | 71.26 Neigh | 0.18773 | 0.18773 | 0.18773 | 0.0 | 7.47 Comm | 0.097251 | 0.097251 | 0.097251 | 0.0 | 3.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35359 | 0.35359 | 0.35359 | 0.0 | 14.07 Other | | 0.08368 | | | 3.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1923 ave 1923 max 1923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18456 ave 18456 max 18456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18456 Ave neighs/atom = 4.614 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.975073414786, Press = 54.8205137588886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 124.69607 124.69607 -5.6465034 -5.6465034 252.15655 252.15655 17662722 17662722 7.5082186 7.5082186 31000 125.85905 125.85905 -4.8446209 -4.8446209 252.85512 252.85512 20850710 20850710 6.4716223 6.4716223 Loop time of 2.11896 on 1 procs for 1000 steps with 4000 atoms Performance: 40.775 ns/day, 0.589 hours/ns, 471.930 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 71.39 Neigh | 0.17554 | 0.17554 | 0.17554 | 0.0 | 8.28 Comm | 0.09669 | 0.09669 | 0.09669 | 0.0 | 4.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30055 | 0.30055 | 0.30055 | 0.0 | 14.18 Other | | 0.03339 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1786 ave 1786 max 1786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15504 ave 15504 max 15504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15504 Ave neighs/atom = 3.876 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.994383381647, Press = 52.991063813154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 125.85905 125.85905 -4.8446209 -4.8446209 252.85512 252.85512 20850710 20850710 6.4716223 6.4716223 32000 128.28389 128.28389 -4.0403359 -4.0403359 255.99019 255.99019 24590020 24590020 5.5544209 5.5544209 Loop time of 2.26107 on 1 procs for 1000 steps with 4000 atoms Performance: 38.212 ns/day, 0.628 hours/ns, 442.269 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5081 | 1.5081 | 1.5081 | 0.0 | 66.70 Neigh | 0.15355 | 0.15355 | 0.15355 | 0.0 | 6.79 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 0.70 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.55028 | 0.55028 | 0.55028 | 0.0 | 24.34 Other | | 0.03317 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1685 ave 1685 max 1685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 3.3055 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.996121441504, Press = 51.2564557015428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.45 | 10.45 | 10.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 128.28389 128.28389 -4.0403359 -4.0403359 255.99019 255.99019 24590020 24590020 5.5544209 5.5544209 33000 125.85484 125.85484 -3.5041382 -3.5041382 250.25372 250.25372 29014314 29014314 4.624687 4.624687 Loop time of 2.00142 on 1 procs for 1000 steps with 4000 atoms Performance: 43.169 ns/day, 0.556 hours/ns, 499.645 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 67.21 Neigh | 0.13194 | 0.13194 | 0.13194 | 0.0 | 6.59 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 1.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45541 | 0.45541 | 0.45541 | 0.0 | 22.75 Other | | 0.03329 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1588 ave 1588 max 1588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11320 Ave neighs/atom = 2.83 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.995141064342, Press = 49.6145210453809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 125.85484 125.85484 -3.5041382 -3.5041382 250.25372 250.25372 29014314 29014314 4.624687 4.624687 34000 127.25209 127.25209 -2.9627655 -2.9627655 251.90946 251.90946 34205291 34205291 3.9688378 3.9688378 Loop time of 1.80186 on 1 procs for 1000 steps with 4000 atoms Performance: 47.950 ns/day, 0.501 hours/ns, 554.981 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2851 | 1.2851 | 1.2851 | 0.0 | 71.32 Neigh | 0.072439 | 0.072439 | 0.072439 | 0.0 | 4.02 Comm | 0.014798 | 0.014798 | 0.014798 | 0.0 | 0.82 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41641 | 0.41641 | 0.41641 | 0.0 | 23.11 Other | | 0.01304 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1492 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9590 ave 9590 max 9590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9590 Ave neighs/atom = 2.3975 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.996560345575, Press = 48.0586895886218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 127.25209 127.25209 -2.9627655 -2.9627655 251.90946 251.90946 34205291 34205291 3.9688378 3.9688378 35000 128.04899 128.04899 -2.4026218 -2.4026218 252.36749 252.36749 40304305 40304305 3.3984138 3.3984138 Loop time of 1.89967 on 1 procs for 1000 steps with 4000 atoms Performance: 45.481 ns/day, 0.528 hours/ns, 526.406 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 68.74 Neigh | 0.1332 | 0.1332 | 0.1332 | 0.0 | 7.01 Comm | 0.054264 | 0.054264 | 0.054264 | 0.0 | 2.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35348 | 0.35348 | 0.35348 | 0.0 | 18.61 Other | | 0.05296 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1401 ave 1401 max 1401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8230 ave 8230 max 8230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8230 Ave neighs/atom = 2.0575 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993391935789, Press = 46.584467106944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.04899 128.04899 -2.4026218 -2.4026218 252.36749 252.36749 40304305 40304305 3.3984138 3.3984138 36000 129.00705 129.00705 -2.1669863 -2.1669863 253.76506 253.76506 47520456 47520456 2.9447925 2.9447925 Loop time of 1.76013 on 1 procs for 1000 steps with 4000 atoms Performance: 49.087 ns/day, 0.489 hours/ns, 568.139 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 62.05 Neigh | 0.092016 | 0.092016 | 0.092016 | 0.0 | 5.23 Comm | 0.03352 | 0.03352 | 0.03352 | 0.0 | 1.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49027 | 0.49027 | 0.49027 | 0.0 | 27.85 Other | | 0.05216 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1326 ave 1326 max 1326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6914 ave 6914 max 6914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6914 Ave neighs/atom = 1.7285 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.003683431237, Press = 45.1880950041153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.00705 129.00705 -2.1669863 -2.1669863 253.76506 253.76506 47520456 47520456 2.9447925 2.9447925 37000 128.97539 128.97539 -1.9365212 -1.9365212 253.25798 253.25798 55955820 55955820 2.4761296 2.4761296 Loop time of 1.78333 on 1 procs for 1000 steps with 4000 atoms Performance: 48.449 ns/day, 0.495 hours/ns, 560.748 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1832 | 1.1832 | 1.1832 | 0.0 | 66.35 Neigh | 0.15508 | 0.15508 | 0.15508 | 0.0 | 8.70 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37823 | 0.37823 | 0.37823 | 0.0 | 21.21 Other | | 0.05312 | | | 2.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5882 Ave neighs/atom = 1.4705 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.971278202105, Press = 43.8632463778331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 128.97539 128.97539 -1.9365212 -1.9365212 253.25798 253.25798 55955820 55955820 2.4761296 2.4761296 38000 129.38067 129.38067 -1.8136125 -1.8136125 253.80424 253.80424 65883817 65883817 2.0861699 2.0861699 Loop time of 1.67866 on 1 procs for 1000 steps with 4000 atoms Performance: 51.470 ns/day, 0.466 hours/ns, 595.713 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 61.20 Neigh | 0.15411 | 0.15411 | 0.15411 | 0.0 | 9.18 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 1.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43228 | 0.43228 | 0.43228 | 0.0 | 25.75 Other | | 0.03223 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4978 ave 4978 max 4978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4978 Ave neighs/atom = 1.2445 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.951688608987, Press = 42.6066234737776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 129.38067 129.38067 -1.8136125 -1.8136125 253.80424 253.80424 65883817 65883817 2.0861699 2.0861699 39000 131.0858 131.0858 -1.5065662 -1.5065662 256.50892 256.50892 77564956 77564956 1.8176725 1.8176725 Loop time of 1.45919 on 1 procs for 1000 steps with 4000 atoms Performance: 59.211 ns/day, 0.405 hours/ns, 685.310 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91136 | 0.91136 | 0.91136 | 0.0 | 62.46 Neigh | 0.16671 | 0.16671 | 0.16671 | 0.0 | 11.42 Comm | 0.032584 | 0.032584 | 0.032584 | 0.0 | 2.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33624 | 0.33624 | 0.33624 | 0.0 | 23.04 Other | | 0.01226 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4154 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4154 Ave neighs/atom = 1.0385 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.961546075551, Press = 41.413950082616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 131.0858 131.0858 -1.5065662 -1.5065662 256.50892 256.50892 77564956 77564956 1.8176725 1.8176725 40000 125.12277 125.12277 -1.3732862 -1.3732862 244.71519 244.71519 91266182 91266182 1.4641832 1.4641832 Loop time of 1.43867 on 1 procs for 1000 steps with 4000 atoms Performance: 60.055 ns/day, 0.400 hours/ns, 695.086 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86546 | 0.86546 | 0.86546 | 0.0 | 60.16 Neigh | 0.18783 | 0.18783 | 0.18783 | 0.0 | 13.06 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 0.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36177 | 0.36177 | 0.36177 | 0.0 | 25.15 Other | | 0.01174 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3502 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3502 Ave neighs/atom = 0.8755 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.936498504016, Press = 40.2808340633702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 125.12277 125.12277 -1.3732862 -1.3732862 244.71519 244.71519 91266182 91266182 1.4641832 1.4641832 41000 129.13586 129.13586 -1.0739941 -1.0739941 251.89978 251.89978 1.0730044e+08 1.0730044e+08 1.2879648 1.2879648 Loop time of 1.6244 on 1 procs for 1000 steps with 4000 atoms Performance: 53.189 ns/day, 0.451 hours/ns, 615.613 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9115 | 0.9115 | 0.9115 | 0.0 | 56.11 Neigh | 0.23537 | 0.23537 | 0.23537 | 0.0 | 14.49 Comm | 0.031661 | 0.031661 | 0.031661 | 0.0 | 1.95 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4141 | 0.4141 | 0.4141 | 0.0 | 25.49 Other | | 0.03173 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2958 Ave neighs/atom = 0.7395 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.911739561663, Press = 39.2036604781316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.14 | 11.14 | 11.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.13586 129.13586 -1.0739941 -1.0739941 251.89978 251.89978 1.0730044e+08 1.0730044e+08 1.2879648 1.2879648 42000 129.6958 129.6958 -0.96449135 -0.96449135 252.77119 252.77119 1.2616928e+08 1.2616928e+08 1.0990576 1.0990576 Loop time of 1.39881 on 1 procs for 1000 steps with 4000 atoms Performance: 61.767 ns/day, 0.389 hours/ns, 714.894 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74202 | 0.74202 | 0.74202 | 0.0 | 53.05 Neigh | 0.20571 | 0.20571 | 0.20571 | 0.0 | 14.71 Comm | 0.031508 | 0.031508 | 0.031508 | 0.0 | 2.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3877 | 0.3877 | 0.3877 | 0.0 | 27.72 Other | | 0.03184 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2540 ave 2540 max 2540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2540 Ave neighs/atom = 0.635 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.91121474815, Press = 38.179061780485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 129.6958 129.6958 -0.96449135 -0.96449135 252.77119 252.77119 1.2616928e+08 1.2616928e+08 1.0990576 1.0990576 43000 129.2859 129.2859 -0.80568812 -0.80568812 251.671 251.671 1.4839711e+08 1.4839711e+08 0.93552634 0.93552634 Loop time of 1.43141 on 1 procs for 1000 steps with 4000 atoms Performance: 60.360 ns/day, 0.398 hours/ns, 698.611 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7403 | 0.7403 | 0.7403 | 0.0 | 51.72 Neigh | 0.21197 | 0.21197 | 0.21197 | 0.0 | 14.81 Comm | 0.031443 | 0.031443 | 0.031443 | 0.0 | 2.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43605 | 0.43605 | 0.43605 | 0.0 | 30.46 Other | | 0.01161 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 870 ave 870 max 870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2166 Ave neighs/atom = 0.5415 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.924897014053, Press = 37.2037298491014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 129.2859 129.2859 -0.80568812 -0.80568812 251.671 251.671 1.4839711e+08 1.4839711e+08 0.93552634 0.93552634 44000 133.60957 133.60957 -0.62019321 -0.62019321 259.67657 259.67657 1.744051e+08 1.744051e+08 0.81508072 0.81508072 Loop time of 1.10169 on 1 procs for 1000 steps with 4000 atoms Performance: 78.425 ns/day, 0.306 hours/ns, 907.700 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5964 | 0.5964 | 0.5964 | 0.0 | 54.13 Neigh | 0.15147 | 0.15147 | 0.15147 | 0.0 | 13.75 Comm | 0.030774 | 0.030774 | 0.030774 | 0.0 | 2.79 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31195 | 0.31195 | 0.31195 | 0.0 | 28.32 Other | | 0.01105 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1858 ave 1858 max 1858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858 Ave neighs/atom = 0.4645 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.934623595913, Press = 36.2743482657857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.67 | 11.67 | 11.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 133.60957 133.60957 -0.62019321 -0.62019321 259.67657 259.67657 1.744051e+08 1.744051e+08 0.81508072 0.81508072 45000 129.62353 129.62353 -0.61543188 -0.61543188 251.9561 251.9561 2.0496375e+08 2.0496375e+08 0.6767049 0.6767049 Loop time of 1.42278 on 1 procs for 1000 steps with 4000 atoms Performance: 60.726 ns/day, 0.395 hours/ns, 702.851 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6312 | 0.6312 | 0.6312 | 0.0 | 44.36 Neigh | 0.21707 | 0.21707 | 0.21707 | 0.0 | 15.26 Comm | 0.030632 | 0.030632 | 0.030632 | 0.0 | 2.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49301 | 0.49301 | 0.49301 | 0.0 | 34.65 Other | | 0.05083 | | | 3.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1564 ave 1564 max 1564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1564 Ave neighs/atom = 0.391 Neighbor list builds = 54 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 204963752.709378 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:11:36