# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.140962809324265*${_u_distance} variable latticeconst_converted equal 3.140962809324265*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14096280932426 Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000261068 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 30987.6314776899 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 30987.6314776899*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 30987.6314776899 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13431.857 -13431.857 -13507.605 -13507.605 293.15 293.15 30987.631 30987.631 2610.9822 2610.9822 1000 -13356.973 -13356.973 -13431.864 -13431.864 289.83597 289.83597 31099.912 31099.912 3668.638 3668.638 Loop time of 35.7101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.919 hours/ns, 28.003 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.36 | 35.36 | 35.36 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20497 | 0.20497 | 0.20497 | 0.0 | 0.57 Other | | 0.01415 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13356.973 -13356.973 -13431.864 -13431.864 289.83597 289.83597 31099.912 31099.912 3668.638 3668.638 2000 -13360.062 -13360.062 -13437.913 -13437.913 301.29025 301.29025 31136.68 31136.68 1137.5671 1137.5671 Loop time of 34.9265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.632 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.617 | 34.617 | 34.617 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070495 | 0.070495 | 0.070495 | 0.0 | 0.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20444 | 0.20444 | 0.20444 | 0.0 | 0.59 Other | | 0.03432 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817194 ave 817194 max 817194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817194 Ave neighs/atom = 408.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13360.062 -13360.062 -13437.913 -13437.913 301.29025 301.29025 31136.68 31136.68 1137.5671 1137.5671 3000 -13384.757 -13384.757 -13462.229 -13462.229 299.82276 299.82276 31179.691 31179.691 198.69171 198.69171 Loop time of 40.8663 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.352 hours/ns, 24.470 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.421 | 40.421 | 40.421 | 0.0 | 98.91 Neigh | 0.048842 | 0.048842 | 0.048842 | 0.0 | 0.12 Comm | 0.19021 | 0.19021 | 0.19021 | 0.0 | 0.47 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17224 | 0.17224 | 0.17224 | 0.0 | 0.42 Other | | 0.03395 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8594 ave 8594 max 8594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815352 ave 815352 max 815352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815352 Ave neighs/atom = 407.676 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13384.757 -13384.757 -13462.229 -13462.229 299.82276 299.82276 31179.691 31179.691 198.69171 198.69171 4000 -13392.061 -13392.061 -13462.985 -13462.985 274.48105 274.48105 31190.443 31190.443 -1063.1542 -1063.1542 Loop time of 40.4694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.242 hours/ns, 24.710 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.943 | 39.943 | 39.943 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22944 | 0.22944 | 0.22944 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2627 | 0.2627 | 0.2627 | 0.0 | 0.65 Other | | 0.03392 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815432 ave 815432 max 815432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815432 Ave neighs/atom = 407.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13392.061 -13392.061 -13462.985 -13462.985 274.48105 274.48105 31190.443 31190.443 -1063.1542 -1063.1542 5000 -13384.007 -13384.007 -13458.117 -13458.117 286.81374 286.81374 31221.473 31221.473 -2824.5483 -2824.5483 Loop time of 46.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.023 hours/ns, 21.329 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.538 | 46.538 | 46.538 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18307 | 0.18307 | 0.18307 | 0.0 | 0.39 Other | | 0.03408 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815138 ave 815138 max 815138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815138 Ave neighs/atom = 407.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.47596684826, Press = 316.684036444307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13384.007 -13384.007 -13458.117 -13458.117 286.81374 286.81374 31221.473 31221.473 -2824.5483 -2824.5483 6000 -13385.113 -13385.113 -13460.403 -13460.403 291.37947 291.37947 31229.744 31229.744 -4032.6438 -4032.6438 Loop time of 45.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.640 hours/ns, 21.976 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.035 | 45.035 | 45.035 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20944 | 0.20944 | 0.20944 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20519 | 0.20519 | 0.20519 | 0.0 | 0.45 Other | | 0.05396 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.747392927462, Press = -7.69152360838268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13385.113 -13385.113 -13460.403 -13460.403 291.37947 291.37947 31229.744 31229.744 -4032.6438 -4032.6438 7000 -13384.758 -13384.758 -13461.56 -13461.56 297.2305 297.2305 31215.232 31215.232 -2375.1491 -2375.1491 Loop time of 46.8227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.006 hours/ns, 21.357 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.432 | 46.432 | 46.432 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22657 | 0.22657 | 0.22657 | 0.0 | 0.48 Other | | 0.03394 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814680 ave 814680 max 814680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814680 Ave neighs/atom = 407.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.586715133843, Press = -15.8618362734986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13384.758 -13384.758 -13461.56 -13461.56 297.2305 297.2305 31215.232 31215.232 -2375.1491 -2375.1491 8000 -13384.501 -13384.501 -13458.771 -13458.771 287.4347 287.4347 31184.391 31184.391 100.8977 100.8977 Loop time of 46.5633 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.934 hours/ns, 21.476 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.195 | 46.195 | 46.195 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22505 | 0.22505 | 0.22505 | 0.0 | 0.48 Other | | 0.03407 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814864 ave 814864 max 814864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814864 Ave neighs/atom = 407.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.618782932205, Press = -4.98515853155506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13384.501 -13384.501 -13458.771 -13458.771 287.4347 287.4347 31184.391 31184.391 100.8977 100.8977 9000 -13385.737 -13385.737 -13461.785 -13461.785 294.31371 294.31371 31155.208 31155.208 3024.4004 3024.4004 Loop time of 44.752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.931 ns/day, 12.431 hours/ns, 22.345 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.415 | 44.415 | 44.415 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088815 | 0.088815 | 0.088815 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.184 | 0.184 | 0.184 | 0.0 | 0.41 Other | | 0.06391 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814868 ave 814868 max 814868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814868 Ave neighs/atom = 407.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.426641806087, Press = 3.10169658836991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13385.737 -13385.737 -13461.785 -13461.785 294.31371 294.31371 31155.208 31155.208 3024.4004 3024.4004 10000 -13382.671 -13382.671 -13457.869 -13457.869 291.02432 291.02432 31155.096 31155.096 2976.7068 2976.7068 Loop time of 40.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.140 ns/day, 11.214 hours/ns, 24.770 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.974 | 39.974 | 39.974 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09915 | 0.09915 | 0.09915 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24537 | 0.24537 | 0.24537 | 0.0 | 0.61 Other | | 0.05401 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817134 ave 817134 max 817134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817134 Ave neighs/atom = 408.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.485150879397, Press = 8.3032141654978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13382.671 -13382.671 -13457.869 -13457.869 291.02432 291.02432 31155.096 31155.096 2976.7068 2976.7068 11000 -13383.449 -13383.449 -13460.288 -13460.288 297.37329 297.37329 31190.452 31190.452 41.532051 41.532051 Loop time of 36.7295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.226 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.401 | 36.401 | 36.401 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16937 | 0.16937 | 0.16937 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14564 | 0.14564 | 0.14564 | 0.0 | 0.40 Other | | 0.01392 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816452 ave 816452 max 816452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816452 Ave neighs/atom = 408.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.421066779779, Press = 10.3203918241783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13383.449 -13383.449 -13460.288 -13460.288 297.37329 297.37329 31190.452 31190.452 41.532051 41.532051 12000 -13381.907 -13381.907 -13459.06 -13459.06 298.58966 298.58966 31195.422 31195.422 -611.4929 -611.4929 Loop time of 37.5953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.298 ns/day, 10.443 hours/ns, 26.599 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.256 | 37.256 | 37.256 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.41 Other | | 0.05464 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816224 ave 816224 max 816224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816224 Ave neighs/atom = 408.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731235173881, Press = 7.97032234873282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13381.907 -13381.907 -13459.06 -13459.06 298.58966 298.58966 31195.422 31195.422 -611.4929 -611.4929 13000 -13386.925 -13386.925 -13462.416 -13462.416 292.15569 292.15569 31227.176 31227.176 -3696.5903 -3696.5903 Loop time of 38.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 2.241 ns/day, 10.708 hours/ns, 25.941 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.242 | 38.242 | 38.242 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088699 | 0.088699 | 0.088699 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18508 | 0.18508 | 0.18508 | 0.0 | 0.48 Other | | 0.03381 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815104 ave 815104 max 815104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815104 Ave neighs/atom = 407.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.656152692316, Press = 4.94178087700854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13386.925 -13386.925 -13462.416 -13462.416 292.15569 292.15569 31227.176 31227.176 -3696.5903 -3696.5903 14000 -13385.336 -13385.336 -13461.729 -13461.729 295.64835 295.64835 31236.595 31236.595 -4506.145 -4506.145 Loop time of 37.6138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.448 hours/ns, 26.586 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.384 | 37.384 | 37.384 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.39 Other | | 0.01375 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814368 ave 814368 max 814368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814368 Ave neighs/atom = 407.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784013275555, Press = -2.45227282848716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13385.336 -13385.336 -13461.729 -13461.729 295.64835 295.64835 31236.595 31236.595 -4506.145 -4506.145 15000 -13383.549 -13383.549 -13462.126 -13462.126 304.10256 304.10256 31202.298 31202.298 -1564.9061 -1564.9061 Loop time of 37.947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.353 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.659 | 37.659 | 37.659 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1049 | 0.1049 | 0.1049 | 0.0 | 0.28 Other | | 0.03374 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814162 ave 814162 max 814162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814162 Ave neighs/atom = 407.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888373934818, Press = -1.62420100269789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13383.549 -13383.549 -13462.126 -13462.126 304.10256 304.10256 31202.298 31202.298 -1564.9061 -1564.9061 16000 -13388.115 -13388.115 -13462.542 -13462.542 288.03878 288.03878 31182.057 31182.057 493.44885 493.44885 Loop time of 36.238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.384 ns/day, 10.066 hours/ns, 27.595 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.89 | 35.89 | 35.89 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22513 | 0.22513 | 0.22513 | 0.0 | 0.62 Other | | 0.0142 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814852 ave 814852 max 814852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814852 Ave neighs/atom = 407.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924488933565, Press = 0.128627267972498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13388.115 -13388.115 -13462.542 -13462.542 288.03878 288.03878 31182.057 31182.057 493.44885 493.44885 17000 -13380.513 -13380.513 -13457.619 -13457.619 298.4082 298.4082 31171.427 31171.427 1686.3907 1686.3907 Loop time of 39.1172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.209 ns/day, 10.866 hours/ns, 25.564 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.739 | 38.739 | 38.739 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088816 | 0.088816 | 0.088816 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24515 | 0.24515 | 0.24515 | 0.0 | 0.63 Other | | 0.04398 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816074 ave 816074 max 816074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816074 Ave neighs/atom = 408.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.03577284756, Press = 0.615184067957003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13380.513 -13380.513 -13457.619 -13457.619 298.4082 298.4082 31171.427 31171.427 1686.3907 1686.3907 18000 -13384.764 -13384.764 -13460.877 -13460.877 294.56445 294.56445 31173.875 31173.875 1344.7449 1344.7449 Loop time of 36.0242 on 1 procs for 1000 steps with 2000 atoms Performance: 2.398 ns/day, 10.007 hours/ns, 27.759 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.668 | 35.668 | 35.668 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19496 | 0.19496 | 0.19496 | 0.0 | 0.54 Other | | 0.05391 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815304 ave 815304 max 815304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815304 Ave neighs/atom = 407.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114553293204, Press = 1.48929983548145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13384.764 -13384.764 -13460.877 -13460.877 294.56445 294.56445 31173.875 31173.875 1344.7449 1344.7449 19000 -13389.317 -13389.317 -13463.354 -13463.354 286.5316 286.5316 31143.696 31143.696 3564.8592 3564.8592 Loop time of 36.8377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.233 hours/ns, 27.146 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.499 | 36.499 | 36.499 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19531 | 0.19531 | 0.19531 | 0.0 | 0.53 Other | | 0.01395 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816514 ave 816514 max 816514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816514 Ave neighs/atom = 408.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111466219547, Press = 3.41369662327478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13389.317 -13389.317 -13463.354 -13463.354 286.5316 286.5316 31143.696 31143.696 3564.8592 3564.8592 20000 -13385.397 -13385.397 -13462.609 -13462.609 298.81839 298.81839 31155.69 31155.69 2840.3907 2840.3907 Loop time of 37.2439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.850 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.975 | 36.975 | 36.975 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089128 | 0.089128 | 0.089128 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.45 Other | | 0.0138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816346 ave 816346 max 816346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816346 Ave neighs/atom = 408.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901190601406, Press = 6.14828648653547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13385.397 -13385.397 -13462.609 -13462.609 298.81839 298.81839 31155.69 31155.69 2840.3907 2840.3907 21000 -13385.275 -13385.275 -13461.22 -13461.22 293.9176 293.9176 31191.223 31191.223 -296.34507 -296.34507 Loop time of 34.0567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.537 ns/day, 9.460 hours/ns, 29.363 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.789 | 33.789 | 33.789 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069066 | 0.069066 | 0.069066 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.37 Other | | 0.07384 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816802 ave 816802 max 816802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816802 Ave neighs/atom = 408.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.019177424967, Press = 4.523630909882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13385.275 -13385.275 -13461.22 -13461.22 293.9176 293.9176 31191.223 31191.223 -296.34507 -296.34507 22000 -13384.756 -13384.756 -13461.847 -13461.847 298.35175 298.35175 31196.327 31196.327 -770.03046 -770.03046 Loop time of 31.3388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.909 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.13 | 31.13 | 31.13 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088809 | 0.088809 | 0.088809 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.34 Other | | 0.01386 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815696 ave 815696 max 815696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815696 Ave neighs/atom = 407.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.028869394508, Press = 2.36186260778726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13384.756 -13384.756 -13461.847 -13461.847 298.35175 298.35175 31196.327 31196.327 -770.03046 -770.03046 23000 -13388.063 -13388.063 -13462.242 -13462.242 287.07899 287.07899 31197.45 31197.45 -1127.7672 -1127.7672 Loop time of 25.9274 on 1 procs for 1000 steps with 2000 atoms Performance: 3.332 ns/day, 7.202 hours/ns, 38.569 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.695 | 25.695 | 25.695 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068325 | 0.068325 | 0.068325 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.58 Other | | 0.01401 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815284 ave 815284 max 815284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815284 Ave neighs/atom = 407.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.066260785716, Press = 0.739129437688172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13388.063 -13388.063 -13462.242 -13462.242 287.07899 287.07899 31197.45 31197.45 -1127.7672 -1127.7672 24000 -13383.657 -13383.657 -13459.358 -13459.358 292.97069 292.97069 31186.19 31186.19 268.29327 268.29327 Loop time of 30.8653 on 1 procs for 1000 steps with 2000 atoms Performance: 2.799 ns/day, 8.574 hours/ns, 32.399 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.597 | 30.597 | 30.597 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.41 Other | | 0.01384 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815506 ave 815506 max 815506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815506 Ave neighs/atom = 407.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.02021476566, Press = 0.888227979021438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13383.657 -13383.657 -13459.358 -13459.358 292.97069 292.97069 31186.19 31186.19 268.29327 268.29327 25000 -13388.475 -13388.475 -13462.77 -13462.77 287.52751 287.52751 31198.648 31198.648 -1216.1947 -1216.1947 Loop time of 28.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.074 ns/day, 7.807 hours/ns, 35.581 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.838 | 27.838 | 27.838 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068619 | 0.068619 | 0.068619 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18526 | 0.18526 | 0.18526 | 0.0 | 0.66 Other | | 0.0137 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815480 ave 815480 max 815480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815480 Ave neighs/atom = 407.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888655898612, Press = 0.759604192864818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13388.475 -13388.475 -13462.77 -13462.77 287.52751 287.52751 31198.648 31198.648 -1216.1947 -1216.1947 26000 -13382.588 -13382.588 -13460.386 -13460.386 301.08668 301.08668 31194.445 31194.445 -556.47276 -556.47276 Loop time of 27.1249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.535 hours/ns, 36.866 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.898 | 26.898 | 26.898 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068056 | 0.068056 | 0.068056 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.53 Other | | 0.01368 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815448 ave 815448 max 815448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815448 Ave neighs/atom = 407.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875600560023, Press = 0.417984056809064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13382.588 -13382.588 -13460.386 -13460.386 301.08668 301.08668 31194.445 31194.445 -556.47276 -556.47276 27000 -13386.913 -13386.913 -13462.211 -13462.211 291.41173 291.41173 31165.197 31165.197 1947.4551 1947.4551 Loop time of 28.5402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.038 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.41 Other | | 0.01392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815332 ave 815332 max 815332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815332 Ave neighs/atom = 407.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966043377107, Press = -0.837526258623709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13386.913 -13386.913 -13462.211 -13462.211 291.41173 291.41173 31165.197 31165.197 1947.4551 1947.4551 28000 -13383.689 -13383.689 -13461.338 -13461.338 300.51192 300.51192 31145.16 31145.16 4050.1126 4050.1126 Loop time of 26.4906 on 1 procs for 1000 steps with 2000 atoms Performance: 3.262 ns/day, 7.358 hours/ns, 37.749 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.313 | 26.313 | 26.313 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048596 | 0.048596 | 0.048596 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11475 | 0.11475 | 0.11475 | 0.0 | 0.43 Other | | 0.01392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816672 ave 816672 max 816672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816672 Ave neighs/atom = 408.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935502477367, Press = 1.80577560712002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13383.689 -13383.689 -13461.338 -13461.338 300.51192 300.51192 31145.16 31145.16 4050.1126 4050.1126 29000 -13381.868 -13381.868 -13457.57 -13457.57 292.97504 292.97504 31171.207 31171.207 1956.0561 1956.0561 Loop time of 27.0102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.023 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.802 | 26.802 | 26.802 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088368 | 0.088368 | 0.088368 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.39 Other | | 0.01378 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816834 ave 816834 max 816834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816834 Ave neighs/atom = 408.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933924118467, Press = 2.70452045682772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13381.868 -13381.868 -13457.57 -13457.57 292.97504 292.97504 31171.207 31171.207 1956.0561 1956.0561 30000 -13385.979 -13385.979 -13458.954 -13458.954 282.42227 282.42227 31182.08 31182.08 945.19116 945.19116 Loop time of 24.5535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.820 hours/ns, 40.727 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.366 | 24.366 | 24.366 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06828 | 0.06828 | 0.06828 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10514 | 0.10514 | 0.10514 | 0.0 | 0.43 Other | | 0.01369 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815974 ave 815974 max 815974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815974 Ave neighs/atom = 407.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.043762988805, Press = 1.78595310617538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13385.979 -13385.979 -13458.954 -13458.954 282.42227 282.42227 31182.08 31182.08 945.19116 945.19116 31000 -13384.485 -13384.485 -13459.843 -13459.843 291.64327 291.64327 31188.089 31188.089 108.94695 108.94695 Loop time of 31.8596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.850 hours/ns, 31.388 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.643 | 31.643 | 31.643 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058035 | 0.058035 | 0.058035 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14503 | 0.14503 | 0.14503 | 0.0 | 0.46 Other | | 0.01353 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815634 ave 815634 max 815634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815634 Ave neighs/atom = 407.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.062542581965, Press = 1.70637933243869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13384.485 -13384.485 -13459.843 -13459.843 291.64327 291.64327 31188.089 31188.089 108.94695 108.94695 32000 -13385.154 -13385.154 -13462.19 -13462.19 298.13487 298.13487 31190.156 31190.156 -276.10186 -276.10186 Loop time of 30.1834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.131 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.726 | 29.726 | 29.726 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19827 | 0.19827 | 0.19827 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24526 | 0.24526 | 0.24526 | 0.0 | 0.81 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815404 ave 815404 max 815404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815404 Ave neighs/atom = 407.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978453720914, Press = 1.00734982362846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13385.154 -13385.154 -13462.19 -13462.19 298.13487 298.13487 31190.156 31190.156 -276.10186 -276.10186 33000 -13383.533 -13383.533 -13460.987 -13460.987 299.75427 299.75427 31180.975 31180.975 699.26655 699.26655 Loop time of 27.9126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.095 ns/day, 7.753 hours/ns, 35.826 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.648 | 27.648 | 27.648 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088032 | 0.088032 | 0.088032 | 0.0 | 0.32 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.58 Other | | 0.01423 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815798 ave 815798 max 815798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815798 Ave neighs/atom = 407.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905879602878, Press = 1.50920184010217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13383.533 -13383.533 -13460.987 -13460.987 299.75427 299.75427 31180.975 31180.975 699.26655 699.26655 34000 -13386.184 -13386.184 -13461.865 -13461.865 292.89005 292.89005 31208.626 31208.626 -1862.575 -1862.575 Loop time of 31.4119 on 1 procs for 1000 steps with 2000 atoms Performance: 2.751 ns/day, 8.726 hours/ns, 31.835 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.225 | 31.225 | 31.225 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088187 | 0.088187 | 0.088187 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08522 | 0.08522 | 0.08522 | 0.0 | 0.27 Other | | 0.01366 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815820 ave 815820 max 815820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815820 Ave neighs/atom = 407.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.85309664738, Press = 1.58271566464382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13386.184 -13386.184 -13461.865 -13461.865 292.89005 292.89005 31208.626 31208.626 -1862.575 -1862.575 35000 -13382.931 -13382.931 -13459.441 -13459.441 296.10235 296.10235 31214.15 31214.15 -2228.375 -2228.375 Loop time of 28.2727 on 1 procs for 1000 steps with 2000 atoms Performance: 3.056 ns/day, 7.854 hours/ns, 35.370 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.006 | 28.006 | 28.006 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.44 Other | | 0.01367 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815390 ave 815390 max 815390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815390 Ave neighs/atom = 407.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883376064025, Press = -0.160548793124207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13382.931 -13382.931 -13459.441 -13459.441 296.10235 296.10235 31214.15 31214.15 -2228.375 -2228.375 36000 -13385.234 -13385.234 -13461.291 -13461.291 294.35007 294.35007 31203.568 31203.568 -1463.3114 -1463.3114 Loop time of 25.2795 on 1 procs for 1000 steps with 2000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.558 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.032 | 25.032 | 25.032 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.42 Other | | 0.01379 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814690 ave 814690 max 814690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814690 Ave neighs/atom = 407.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913047831615, Press = -0.779978455411012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13385.234 -13385.234 -13461.291 -13461.291 294.35007 294.35007 31203.568 31203.568 -1463.3114 -1463.3114 37000 -13382.437 -13382.437 -13458.461 -13458.461 294.22083 294.22083 31169.049 31169.049 2003.9661 2003.9661 Loop time of 26.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.321 ns/day, 7.226 hours/ns, 38.443 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.747 | 25.747 | 25.747 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048116 | 0.048116 | 0.048116 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2034 | 0.2034 | 0.2034 | 0.0 | 0.78 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815114 ave 815114 max 815114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815114 Ave neighs/atom = 407.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009042952846, Press = -0.777005835274532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13382.437 -13382.437 -13458.461 -13458.461 294.22083 294.22083 31169.049 31169.049 2003.9661 2003.9661 38000 -13384.268 -13384.268 -13460.731 -13460.731 295.92308 295.92308 31176.392 31176.392 1186.0346 1186.0346 Loop time of 29.1716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.962 ns/day, 8.103 hours/ns, 34.280 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.844 | 28.844 | 28.844 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088022 | 0.088022 | 0.088022 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22559 | 0.22559 | 0.22559 | 0.0 | 0.77 Other | | 0.01361 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816300 ave 816300 max 816300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816300 Ave neighs/atom = 408.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.99516605314, Press = 0.918690119448549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13384.268 -13384.268 -13460.731 -13460.731 295.92308 295.92308 31176.392 31176.392 1186.0346 1186.0346 39000 -13387.256 -13387.256 -13461.005 -13461.005 285.41555 285.41555 31193.259 31193.259 -549.18409 -549.18409 Loop time of 29.8033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.899 ns/day, 8.279 hours/ns, 33.553 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.475 | 29.475 | 29.475 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 0.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.56 Other | | 0.0538 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816106 ave 816106 max 816106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816106 Ave neighs/atom = 408.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.020199557775, Press = 0.864671928134391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13387.256 -13387.256 -13461.005 -13461.005 285.41555 285.41555 31193.259 31193.259 -549.18409 -549.18409 40000 -13382.884 -13382.884 -13458.817 -13458.817 293.86879 293.86879 31192.837 31192.837 -152.70822 -152.70822 Loop time of 28.8715 on 1 procs for 1000 steps with 2000 atoms Performance: 2.993 ns/day, 8.020 hours/ns, 34.636 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.534 | 28.534 | 28.534 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098453 | 0.098453 | 0.098453 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22528 | 0.22528 | 0.22528 | 0.0 | 0.78 Other | | 0.0137 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815508 ave 815508 max 815508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815508 Ave neighs/atom = 407.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.000942308126, Press = 0.66191868352077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13382.884 -13382.884 -13458.817 -13458.817 293.86879 293.86879 31192.837 31192.837 -152.70822 -152.70822 41000 -13386.049 -13386.049 -13460.102 -13460.102 286.59378 286.59378 31177.315 31177.315 1113.9089 1113.9089 Loop time of 29.7181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.255 hours/ns, 33.650 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.331 | 29.331 | 29.331 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22525 | 0.22525 | 0.22525 | 0.0 | 0.76 Other | | 0.03359 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815344 ave 815344 max 815344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815344 Ave neighs/atom = 407.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997800341874, Press = 2.13348358514728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13386.049 -13386.049 -13460.102 -13460.102 286.59378 286.59378 31177.315 31177.315 1113.9089 1113.9089 42000 -13382.625 -13382.625 -13460.031 -13460.031 299.56993 299.56993 31230.061 31230.061 -3631.1649 -3631.1649 Loop time of 29.4465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.934 ns/day, 8.180 hours/ns, 33.960 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.18 | 29.18 | 29.18 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.145 | 0.145 | 0.145 | 0.0 | 0.49 Other | | 0.01358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815710 ave 815710 max 815710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815710 Ave neighs/atom = 407.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.991221587372, Press = 1.96580593098038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13382.625 -13382.625 -13460.031 -13460.031 299.56993 299.56993 31230.061 31230.061 -3631.1649 -3631.1649 43000 -13385.119 -13385.119 -13460.835 -13460.835 293.0306 293.0306 31214.079 31214.079 -2182.7425 -2182.7425 Loop time of 28.6965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.011 ns/day, 7.971 hours/ns, 34.847 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.459 | 28.459 | 28.459 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047886 | 0.047886 | 0.047886 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17557 | 0.17557 | 0.17557 | 0.0 | 0.61 Other | | 0.0141 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814144 ave 814144 max 814144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814144 Ave neighs/atom = 407.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003303135037, Press = 0.407932988104092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13385.119 -13385.119 -13460.835 -13460.835 293.0306 293.0306 31214.079 31214.079 -2182.7425 -2182.7425 44000 -13382.643 -13382.643 -13460.863 -13460.863 302.71927 302.71927 31208.161 31208.161 -1779.6856 -1779.6856 Loop time of 32.7711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.636 ns/day, 9.103 hours/ns, 30.515 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.468 | 32.468 | 32.468 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048427 | 0.048427 | 0.048427 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24108 | 0.24108 | 0.24108 | 0.0 | 0.74 Other | | 0.01379 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814946 ave 814946 max 814946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814946 Ave neighs/atom = 407.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31188.0636691614 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0