# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5162327885627747*${_u_distance} variable latticeconst_converted equal 3.5162327885627747*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51623278856277 Lattice spacing in x,y,z = 3.51623 3.51623 3.51623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1623 35.1623 35.1623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000339985 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43474.3260430347 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43474.3260430347/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43474.3260430347/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43474.3260430347/(1*1*${_u_distance}) variable V0_metal equal 43474.3260430347/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43474.3260430347*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43474.3260430347 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.527 | 7.527 | 7.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -19353.716 -19353.716 -19505.248 -19505.248 293.15 293.15 43474.326 43474.326 3722.956 3722.956 1000 -19193.475 -19193.475 -19345.093 -19345.093 293.31534 293.31534 43793.472 43793.472 2291.5669 2291.5669 Loop time of 61.5771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.105 hours/ns, 16.240 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 | 60.995 | 60.995 | 60.995 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13195 | 0.13195 | 0.13195 | 0.0 | 0.21 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.40733 | 0.40733 | 0.40733 | 0.0 | 0.66 Other | | 0.04316 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -19193.475 -19193.475 -19345.093 -19345.093 293.31534 293.31534 43793.472 43793.472 2291.5669 2291.5669 2000 -19202.559 -19202.559 -19358.686 -19358.686 302.03854 302.03854 43806.604 43806.604 858.9813 858.9813 Loop time of 64.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.33 | 63.33 | 63.33 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.187 | 0.187 | 0.187 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43492 | 0.43492 | 0.43492 | 0.0 | 0.68 Other | | 0.06414 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04065e+06 ave 1.04065e+06 max 1.04065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040648 Ave neighs/atom = 260.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -19202.559 -19202.559 -19358.686 -19358.686 302.03854 302.03854 43806.604 43806.604 858.9813 858.9813 3000 -19200.384 -19200.384 -19353.253 -19353.253 295.73662 295.73662 43815.04 43815.04 828.61669 828.61669 Loop time of 63.794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.721 hours/ns, 15.675 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.141 | 63.141 | 63.141 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20698 | 0.20698 | 0.20698 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39407 | 0.39407 | 0.39407 | 0.0 | 0.62 Other | | 0.05228 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03768e+06 ave 1.03768e+06 max 1.03768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037678 Ave neighs/atom = 259.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -19200.384 -19200.384 -19353.253 -19353.253 295.73662 295.73662 43815.04 43815.04 828.61669 828.61669 4000 -19199.357 -19199.357 -19346.922 -19346.922 285.47582 285.47582 43822.47 43822.47 869.35867 869.35867 Loop time of 64.5445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.929 hours/ns, 15.493 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.721 | 63.721 | 63.721 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18819 | 0.18819 | 0.18819 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.5614 | 0.5614 | 0.5614 | 0.0 | 0.87 Other | | 0.07349 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10719 ave 10719 max 10719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03722e+06 ave 1.03722e+06 max 1.03722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037220 Ave neighs/atom = 259.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -19199.357 -19199.357 -19346.922 -19346.922 285.47582 285.47582 43822.47 43822.47 869.35867 869.35867 5000 -19203.855 -19203.855 -19351.556 -19351.556 285.73843 285.73843 43806.997 43806.997 1195.5595 1195.5595 Loop time of 63.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.560 hours/ns, 15.818 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.688 | 62.688 | 62.688 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12507 | 0.12507 | 0.12507 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36099 | 0.36099 | 0.36099 | 0.0 | 0.57 Other | | 0.04295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10606 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03995e+06 ave 1.03995e+06 max 1.03995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039952 Ave neighs/atom = 259.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.762075034187, Press = -249.693161384897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -19203.855 -19203.855 -19351.556 -19351.556 285.73843 285.73843 43806.997 43806.997 1195.5595 1195.5595 6000 -19198.44 -19198.44 -19350.109 -19350.109 293.41423 293.41423 43800.408 43800.408 1563.1664 1563.1664 Loop time of 64.9673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.046 hours/ns, 15.392 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.21 | 64.21 | 64.21 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1974 | 0.1974 | 0.1974 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47609 | 0.47609 | 0.47609 | 0.0 | 0.73 Other | | 0.08331 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10680 ave 10680 max 10680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03858e+06 ave 1.03858e+06 max 1.03858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038580 Ave neighs/atom = 259.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.665047178929, Press = -27.7512128015374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -19198.44 -19198.44 -19350.109 -19350.109 293.41423 293.41423 43800.408 43800.408 1563.1664 1563.1664 7000 -19204.141 -19204.141 -19353.665 -19353.665 289.26471 289.26471 43781.998 43781.998 2061.0829 2061.0829 Loop time of 60.3934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.776 hours/ns, 16.558 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.787 | 59.787 | 59.787 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41616 | 0.41616 | 0.41616 | 0.0 | 0.69 Other | | 0.06322 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03938e+06 ave 1.03938e+06 max 1.03938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039380 Ave neighs/atom = 259.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010831585737, Press = -23.4701830272137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -19204.141 -19204.141 -19353.665 -19353.665 289.26471 289.26471 43781.998 43781.998 2061.0829 2061.0829 8000 -19200.282 -19200.282 -19348.394 -19348.394 286.53301 286.53301 43792.348 43792.348 1998.2381 1998.2381 Loop time of 67.1151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.643 hours/ns, 14.900 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.344 | 66.344 | 66.344 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22713 | 0.22713 | 0.22713 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50029 | 0.50029 | 0.50029 | 0.0 | 0.75 Other | | 0.04316 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03947e+06 ave 1.03947e+06 max 1.03947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039474 Ave neighs/atom = 259.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.827542255641, Press = -17.0429577825251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -19200.282 -19200.282 -19348.394 -19348.394 286.53301 286.53301 43792.348 43792.348 1998.2381 1998.2381 9000 -19203.133 -19203.133 -19352.22 -19352.22 288.41851 288.41851 43816.837 43816.837 799.01115 799.01115 Loop time of 70.6019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.612 hours/ns, 14.164 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.814 | 69.814 | 69.814 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.147 | 0.147 | 0.147 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57613 | 0.57613 | 0.57613 | 0.0 | 0.82 Other | | 0.06476 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04031e+06 ave 1.04031e+06 max 1.04031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040314 Ave neighs/atom = 260.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.479290497635, Press = -8.83339148086525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -19203.133 -19203.133 -19352.22 -19352.22 288.41851 288.41851 43816.837 43816.837 799.01115 799.01115 10000 -19201.051 -19201.051 -19352.278 -19352.278 292.56013 292.56013 43831.344 43831.344 280.53249 280.53249 Loop time of 70.1255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.479 hours/ns, 14.260 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.379 | 69.379 | 69.379 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47757 | 0.47757 | 0.47757 | 0.0 | 0.68 Other | | 0.08275 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10539 ave 10539 max 10539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03883e+06 ave 1.03883e+06 max 1.03883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038834 Ave neighs/atom = 259.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.426087418792, Press = -6.84114388705466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -19201.051 -19201.051 -19352.278 -19352.278 292.56013 292.56013 43831.344 43831.344 280.53249 280.53249 11000 -19196.868 -19196.868 -19352.643 -19352.643 301.35654 301.35654 43828.559 43828.559 361.39555 361.39555 Loop time of 72.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.093 hours/ns, 13.824 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.646 | 71.646 | 71.646 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1527 | 0.1527 | 0.1527 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47441 | 0.47441 | 0.47441 | 0.0 | 0.66 Other | | 0.0633 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03668e+06 ave 1.03668e+06 max 1.03668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036676 Ave neighs/atom = 259.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.47494858802, Press = -4.80427797272561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -19196.868 -19196.868 -19352.643 -19352.643 301.35654 301.35654 43828.559 43828.559 361.39555 361.39555 12000 -19199.221 -19199.221 -19351.884 -19351.884 295.33734 295.33734 43816.562 43816.562 813.73368 813.73368 Loop time of 71.3163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.810 hours/ns, 14.022 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.619 | 70.619 | 70.619 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46705 | 0.46705 | 0.46705 | 0.0 | 0.65 Other | | 0.04298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10521 ave 10521 max 10521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03763e+06 ave 1.03763e+06 max 1.03763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037628 Ave neighs/atom = 259.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.61143385179, Press = -3.49617537537392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -19199.221 -19199.221 -19351.884 -19351.884 295.33734 295.33734 43816.562 43816.562 813.73368 813.73368 13000 -19202.691 -19202.691 -19351.127 -19351.127 287.16058 287.16058 43798.703 43798.703 1606.4685 1606.4685 Loop time of 71.0115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.725 hours/ns, 14.082 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.385 | 70.385 | 70.385 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45619 | 0.45619 | 0.45619 | 0.0 | 0.64 Other | | 0.02311 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03768e+06 ave 1.03768e+06 max 1.03768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037684 Ave neighs/atom = 259.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.898467839144, Press = -3.3337038736396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -19202.691 -19202.691 -19351.127 -19351.127 287.16058 287.16058 43798.703 43798.703 1606.4685 1606.4685 14000 -19197.263 -19197.263 -19351.065 -19351.065 297.54028 297.54028 43788.498 43788.498 2127.7434 2127.7434 Loop time of 72.4658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.129 hours/ns, 13.800 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.83 | 71.83 | 71.83 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2676 | 0.2676 | 0.2676 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32588 | 0.32588 | 0.32588 | 0.0 | 0.45 Other | | 0.04272 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03817e+06 ave 1.03817e+06 max 1.03817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038168 Ave neighs/atom = 259.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.026641803766, Press = -3.37868434020878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -19197.263 -19197.263 -19351.065 -19351.065 297.54028 297.54028 43788.498 43788.498 2127.7434 2127.7434 15000 -19198.314 -19198.314 -19351.73 -19351.73 296.79467 296.79467 43787.047 43787.047 2196.125 2196.125 Loop time of 70.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.702 hours/ns, 14.099 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.282 | 70.282 | 70.282 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39592 | 0.39592 | 0.39592 | 0.0 | 0.56 Other | | 0.04278 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03948e+06 ave 1.03948e+06 max 1.03948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039484 Ave neighs/atom = 259.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.001968997957, Press = -3.40286218432121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -19198.314 -19198.314 -19351.73 -19351.73 296.79467 296.79467 43787.047 43787.047 2196.125 2196.125 16000 -19206.219 -19206.219 -19357.611 -19357.611 292.87811 292.87811 43788.665 43788.665 1671.028 1671.028 Loop time of 80.1917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.275 hours/ns, 12.470 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.481 | 79.481 | 79.481 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17828 | 0.17828 | 0.17828 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39383 | 0.39383 | 0.39383 | 0.0 | 0.49 Other | | 0.139 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03986e+06 ave 1.03986e+06 max 1.03986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039856 Ave neighs/atom = 259.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878867682135, Press = -2.60439321910397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -19206.219 -19206.219 -19357.611 -19357.611 292.87811 292.87811 43788.665 43788.665 1671.028 1671.028 17000 -19199.788 -19199.788 -19352.641 -19352.641 295.70462 295.70462 43798.237 43798.237 1563.1927 1563.1927 Loop time of 81.6447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.679 hours/ns, 12.248 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.88 | 80.88 | 80.88 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22626 | 0.22626 | 0.22626 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49588 | 0.49588 | 0.49588 | 0.0 | 0.61 Other | | 0.04296 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0382e+06 ave 1.0382e+06 max 1.0382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038202 Ave neighs/atom = 259.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829603224329, Press = -3.17338079765044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -19199.788 -19199.788 -19352.641 -19352.641 295.70462 295.70462 43798.237 43798.237 1563.1927 1563.1927 18000 -19202.476 -19202.476 -19354.133 -19354.133 293.39149 293.39149 43803.498 43803.498 1199.9155 1199.9155 Loop time of 80.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.459 hours/ns, 12.368 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.972 | 79.972 | 79.972 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.66681 | 0.66681 | 0.66681 | 0.0 | 0.82 Other | | 0.05299 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10672 ave 10672 max 10672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03848e+06 ave 1.03848e+06 max 1.03848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038480 Ave neighs/atom = 259.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.755781724128, Press = -2.81104252615469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -19202.476 -19202.476 -19354.133 -19354.133 293.39149 293.39149 43803.498 43803.498 1199.9155 1199.9155 19000 -19197.331 -19197.331 -19350.804 -19350.804 296.90502 296.90502 43826.407 43826.407 508.59418 508.59418 Loop time of 76.2539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.182 hours/ns, 13.114 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.639 | 75.639 | 75.639 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1065 | 0.1065 | 0.1065 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46522 | 0.46522 | 0.46522 | 0.0 | 0.61 Other | | 0.04275 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10598 ave 10598 max 10598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03834e+06 ave 1.03834e+06 max 1.03834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038336 Ave neighs/atom = 259.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.803942192983, Press = -2.27938616658425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -19197.331 -19197.331 -19350.804 -19350.804 296.90502 296.90502 43826.407 43826.407 508.59418 508.59418 20000 -19207.365 -19207.365 -19355.118 -19355.118 285.83798 285.83798 43816.935 43816.935 508.54986 508.54986 Loop time of 76.6377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.288 hours/ns, 13.048 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.961 | 75.961 | 75.961 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18682 | 0.18682 | 0.18682 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44673 | 0.44673 | 0.44673 | 0.0 | 0.58 Other | | 0.04302 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03842e+06 ave 1.03842e+06 max 1.03842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038422 Ave neighs/atom = 259.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.792444523656, Press = -2.10803337172195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -19207.365 -19207.365 -19355.118 -19355.118 285.83798 285.83798 43816.935 43816.935 508.54986 508.54986 21000 -19197.632 -19197.632 -19351.365 -19351.365 297.40704 297.40704 43827.378 43827.378 524.72728 524.72728 Loop time of 76.9043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.362 hours/ns, 13.003 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.006 | 76.006 | 76.006 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36833 | 0.36833 | 0.36833 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48711 | 0.48711 | 0.48711 | 0.0 | 0.63 Other | | 0.0431 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03715e+06 ave 1.03715e+06 max 1.03715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037154 Ave neighs/atom = 259.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.735262270863, Press = -1.98252346024862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -19197.632 -19197.632 -19351.365 -19351.365 297.40704 297.40704 43827.378 43827.378 524.72728 524.72728 22000 -19201.878 -19201.878 -19351.488 -19351.488 289.42954 289.42954 43808.134 43808.134 1227.4177 1227.4177 Loop time of 75.9438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.096 hours/ns, 13.168 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.026 | 75.026 | 75.026 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.74735 | 0.74735 | 0.74735 | 0.0 | 0.98 Other | | 0.04186 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03757e+06 ave 1.03757e+06 max 1.03757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037574 Ave neighs/atom = 259.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822482289443, Press = -3.10828491429102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -19201.878 -19201.878 -19351.488 -19351.488 289.42954 289.42954 43808.134 43808.134 1227.4177 1227.4177 23000 -19198.711 -19198.711 -19349.781 -19349.781 292.25466 292.25466 43811.511 43811.511 1230.6347 1230.6347 Loop time of 73.4239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.396 hours/ns, 13.620 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.767 | 72.767 | 72.767 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14748 | 0.14748 | 0.14748 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48687 | 0.48687 | 0.48687 | 0.0 | 0.66 Other | | 0.02302 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10672 ave 10672 max 10672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03955e+06 ave 1.03955e+06 max 1.03955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039546 Ave neighs/atom = 259.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.883928959201, Press = -3.61740229533708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -19198.711 -19198.711 -19349.781 -19349.781 292.25466 292.25466 43811.511 43811.511 1230.6347 1230.6347 24000 -19202.101 -19202.101 -19353.688 -19353.688 293.25352 293.25352 43800.572 43800.572 1381.6845 1381.6845 Loop time of 71.1438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.762 hours/ns, 14.056 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.528 | 70.528 | 70.528 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18791 | 0.18791 | 0.18791 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38516 | 0.38516 | 0.38516 | 0.0 | 0.54 Other | | 0.04291 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03869e+06 ave 1.03869e+06 max 1.03869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038692 Ave neighs/atom = 259.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.796978766531, Press = -3.32748764424499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -19202.101 -19202.101 -19353.688 -19353.688 293.25352 293.25352 43800.572 43800.572 1381.6845 1381.6845 25000 -19203.177 -19203.177 -19353.179 -19353.179 290.18879 290.18879 43811.479 43811.479 909.45375 909.45375 Loop time of 70.7682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.658 hours/ns, 14.131 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.09 | 70.09 | 70.09 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44663 | 0.44663 | 0.44663 | 0.0 | 0.63 Other | | 0.1034 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10746 ave 10746 max 10746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03844e+06 ave 1.03844e+06 max 1.03844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038444 Ave neighs/atom = 259.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.796132507824, Press = -2.89202711597359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -19203.177 -19203.177 -19353.179 -19353.179 290.18879 290.18879 43811.479 43811.479 909.45375 909.45375 26000 -19202.804 -19202.804 -19355.179 -19355.179 294.78093 294.78093 43818.435 43818.435 573.20097 573.20097 Loop time of 70.3416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.539 hours/ns, 14.216 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.552 | 69.552 | 69.552 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55912 | 0.55912 | 0.55912 | 0.0 | 0.79 Other | | 0.04307 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10597 ave 10597 max 10597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03865e+06 ave 1.03865e+06 max 1.03865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038648 Ave neighs/atom = 259.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.688726241317, Press = -1.81508078984478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -19202.804 -19202.804 -19355.179 -19355.179 294.78093 294.78093 43818.435 43818.435 573.20097 573.20097 27000 -19202.033 -19202.033 -19353.161 -19353.161 292.3672 292.3672 43820.009 43820.009 492.74081 492.74081 Loop time of 67.7663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.824 hours/ns, 14.757 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.15 | 67.15 | 67.15 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.16 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.44631 | 0.44631 | 0.44631 | 0.0 | 0.66 Other | | 0.06317 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03683e+06 ave 1.03683e+06 max 1.03683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036826 Ave neighs/atom = 259.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.758659944419, Press = -1.61202699838614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -19202.033 -19202.033 -19353.161 -19353.161 292.3672 292.3672 43820.009 43820.009 492.74081 492.74081 28000 -19198.584 -19198.584 -19354.126 -19354.126 300.90543 300.90543 43832.832 43832.832 137.26867 137.26867 Loop time of 64.2322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.842 hours/ns, 15.569 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.517 | 63.517 | 63.517 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15678 | 0.15678 | 0.15678 | 0.0 | 0.24 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.47479 | 0.47479 | 0.47479 | 0.0 | 0.74 Other | | 0.08319 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03779e+06 ave 1.03779e+06 max 1.03779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037788 Ave neighs/atom = 259.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769263027519, Press = -1.36096114582176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -19198.584 -19198.584 -19354.126 -19354.126 300.90543 300.90543 43832.832 43832.832 137.26867 137.26867 29000 -19201.343 -19201.343 -19352.542 -19352.542 292.50482 292.50482 43829.739 43829.739 270.87163 270.87163 Loop time of 61.8611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.184 hours/ns, 16.165 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.306 | 61.306 | 61.306 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36593 | 0.36593 | 0.36593 | 0.0 | 0.59 Other | | 0.04293 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10556 ave 10556 max 10556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03637e+06 ave 1.03637e+06 max 1.03637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036366 Ave neighs/atom = 259.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800918960913, Press = -1.75345831140119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -19201.343 -19201.343 -19352.542 -19352.542 292.50482 292.50482 43829.739 43829.739 270.87163 270.87163 30000 -19194.693 -19194.693 -19348.274 -19348.274 297.11284 297.11284 43837.846 43837.846 279.29503 279.29503 Loop time of 66.5628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.490 hours/ns, 15.023 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.882 | 65.882 | 65.882 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40623 | 0.40623 | 0.40623 | 0.0 | 0.61 Other | | 0.1067 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10685 ave 10685 max 10685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03668e+06 ave 1.03668e+06 max 1.03668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036684 Ave neighs/atom = 259.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.861109551067, Press = -2.16340263485277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -19194.693 -19194.693 -19348.274 -19348.274 297.11284 297.11284 43837.846 43837.846 279.29503 279.29503 31000 -19203.198 -19203.198 -19355.336 -19355.336 294.32143 294.32143 43823.131 43823.131 432.06059 432.06059 Loop time of 67.7982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.833 hours/ns, 14.750 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.13 | 67.13 | 67.13 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18793 | 0.18793 | 0.18793 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39714 | 0.39714 | 0.39714 | 0.0 | 0.59 Other | | 0.0834 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03752e+06 ave 1.03752e+06 max 1.03752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037524 Ave neighs/atom = 259.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.922704135504, Press = -3.23125235972677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -19203.198 -19203.198 -19355.336 -19355.336 294.32143 294.32143 43823.131 43823.131 432.06059 432.06059 32000 -19198.039 -19198.039 -19349.18 -19349.18 292.39192 292.39192 43828.347 43828.347 522.17804 522.17804 Loop time of 66.8205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.561 hours/ns, 14.965 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.192 | 66.192 | 66.192 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41757 | 0.41757 | 0.41757 | 0.0 | 0.62 Other | | 0.04329 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10601 ave 10601 max 10601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03689e+06 ave 1.03689e+06 max 1.03689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036886 Ave neighs/atom = 259.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.91044479635, Press = -3.52028495880161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -19198.039 -19198.039 -19349.18 -19349.18 292.39192 292.39192 43828.347 43828.347 522.17804 522.17804 33000 -19205.396 -19205.396 -19353.165 -19353.165 285.8687 285.8687 43829.07 43829.07 195.93992 195.93992 Loop time of 65.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.122 hours/ns, 15.328 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.622 | 64.622 | 64.622 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26803 | 0.26803 | 0.26803 | 0.0 | 0.41 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30494 | 0.30494 | 0.30494 | 0.0 | 0.47 Other | | 0.04314 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03812e+06 ave 1.03812e+06 max 1.03812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038122 Ave neighs/atom = 259.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.883619651878, Press = -2.40377906174638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -19205.396 -19205.396 -19353.165 -19353.165 285.8687 285.8687 43829.07 43829.07 195.93992 195.93992 34000 -19200.332 -19200.332 -19352.136 -19352.136 293.67358 293.67358 43837.317 43837.317 -19.318601 -19.318601 Loop time of 64.7119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.976 hours/ns, 15.453 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.005 | 64.005 | 64.005 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18732 | 0.18732 | 0.18732 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45573 | 0.45573 | 0.45573 | 0.0 | 0.70 Other | | 0.06349 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03723e+06 ave 1.03723e+06 max 1.03723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037232 Ave neighs/atom = 259.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831585114613, Press = -1.58635198080871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -19200.332 -19200.332 -19352.136 -19352.136 293.67358 293.67358 43837.317 43837.317 -19.318601 -19.318601 35000 -19203.261 -19203.261 -19353.968 -19353.968 291.5534 291.5534 43839.504 43839.504 -183.59526 -183.59526 Loop time of 62.4153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.338 hours/ns, 16.022 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.838 | 61.838 | 61.838 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088145 | 0.088145 | 0.088145 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46604 | 0.46604 | 0.46604 | 0.0 | 0.75 Other | | 0.02337 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03727e+06 ave 1.03727e+06 max 1.03727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037266 Ave neighs/atom = 259.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.827085656973, Press = -1.67986022889872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -19203.261 -19203.261 -19353.968 -19353.968 291.5534 291.5534 43839.504 43839.504 -183.59526 -183.59526 36000 -19198.105 -19198.105 -19351.767 -19351.767 297.26914 297.26914 43848.842 43848.842 -364.66259 -364.66259 Loop time of 60.5234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.812 hours/ns, 16.523 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.908 | 59.908 | 59.908 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33544 | 0.33544 | 0.33544 | 0.0 | 0.55 Other | | 0.1037 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10618 ave 10618 max 10618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03591e+06 ave 1.03591e+06 max 1.03591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035906 Ave neighs/atom = 258.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.893465581394, Press = -1.80488089810287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -19198.105 -19198.105 -19351.767 -19351.767 297.26914 297.26914 43848.842 43848.842 -364.66259 -364.66259 37000 -19197.748 -19197.748 -19348.921 -19348.921 292.45377 292.45377 43862.694 43862.694 -736.23687 -736.23687 Loop time of 62.0649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.240 hours/ns, 16.112 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.45 | 61.45 | 61.45 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18846 | 0.18846 | 0.18846 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38341 | 0.38341 | 0.38341 | 0.0 | 0.62 Other | | 0.04348 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10692 ave 10692 max 10692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03652e+06 ave 1.03652e+06 max 1.03652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036524 Ave neighs/atom = 259.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915001810786, Press = -3.38717904406728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -19197.748 -19197.748 -19348.921 -19348.921 292.45377 292.45377 43862.694 43862.694 -736.23687 -736.23687 38000 -19200.954 -19200.954 -19351.353 -19351.353 290.95663 290.95663 43861 43861 -787.49472 -787.49472 Loop time of 59.2481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.458 hours/ns, 16.878 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.675 | 58.675 | 58.675 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067209 | 0.067209 | 0.067209 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44314 | 0.44314 | 0.44314 | 0.0 | 0.75 Other | | 0.06316 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03575e+06 ave 1.03575e+06 max 1.03575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035754 Ave neighs/atom = 258.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914086729303, Press = -3.03435073590303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -19200.954 -19200.954 -19351.353 -19351.353 290.95663 290.95663 43861 43861 -787.49472 -787.49472 39000 -19208.446 -19208.446 -19356.325 -19356.325 286.08304 286.08304 43840.496 43840.496 -480.39624 -480.39624 Loop time of 59.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.423 hours/ns, 16.914 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.447 | 58.447 | 58.447 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17902 | 0.17902 | 0.17902 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39512 | 0.39512 | 0.39512 | 0.0 | 0.67 Other | | 0.1033 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10671 ave 10671 max 10671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0363e+06 ave 1.0363e+06 max 1.0363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036304 Ave neighs/atom = 259.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.893373607372, Press = -1.9033955701474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -19208.446 -19208.446 -19356.325 -19356.325 286.08304 286.08304 43840.496 43840.496 -480.39624 -480.39624 40000 -19197.764 -19197.764 -19348.483 -19348.483 291.57516 291.57516 43850.465 43850.465 -295.96055 -295.96055 Loop time of 56.0735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.576 hours/ns, 17.834 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.477 | 55.477 | 55.477 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23765 | 0.23765 | 0.23765 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33591 | 0.33591 | 0.33591 | 0.0 | 0.60 Other | | 0.02327 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10587 ave 10587 max 10587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03538e+06 ave 1.03538e+06 max 1.03538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035378 Ave neighs/atom = 258.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865720676878, Press = -1.39562400980407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -19197.764 -19197.764 -19348.483 -19348.483 291.57516 291.57516 43850.465 43850.465 -295.96055 -295.96055 41000 -19201.327 -19201.327 -19352.622 -19352.622 292.69086 292.69086 43847.892 43847.892 -362.62166 -362.62166 Loop time of 56.494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.693 hours/ns, 17.701 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.016 | 56.016 | 56.016 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088092 | 0.088092 | 0.088092 | 0.0 | 0.16 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.36645 | 0.36645 | 0.36645 | 0.0 | 0.65 Other | | 0.02312 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03694e+06 ave 1.03694e+06 max 1.03694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036938 Ave neighs/atom = 259.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855545703501, Press = -1.33578779133864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -19201.327 -19201.327 -19352.622 -19352.622 292.69086 292.69086 43847.892 43847.892 -362.62166 -362.62166 42000 -19203.936 -19203.936 -19354.648 -19354.648 291.56225 291.56225 43847.929 43847.929 -521.76049 -521.76049 Loop time of 54.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.276 hours/ns, 18.184 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.5 | 54.5 | 54.5 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3051 | 0.3051 | 0.3051 | 0.0 | 0.55 Other | | 0.06193 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03606e+06 ave 1.03606e+06 max 1.03606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036062 Ave neighs/atom = 259.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829529750874, Press = -1.42586062347189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -19203.936 -19203.936 -19354.648 -19354.648 291.56225 291.56225 43847.929 43847.929 -521.76049 -521.76049 43000 -19195.123 -19195.123 -19349.902 -19349.902 299.43049 299.43049 43877.536 43877.536 -1272.3166 -1272.3166 Loop time of 56.507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.696 hours/ns, 17.697 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.956 | 55.956 | 55.956 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3771 | 0.3771 | 0.3771 | 0.0 | 0.67 Other | | 0.02342 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03528e+06 ave 1.03528e+06 max 1.03528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035278 Ave neighs/atom = 258.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.871144718, Press = -2.04701768468799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -19195.123 -19195.123 -19349.902 -19349.902 299.43049 299.43049 43877.536 43877.536 -1272.3166 -1272.3166 44000 -19201.683 -19201.683 -19353.971 -19353.971 294.61228 294.61228 43872.178 43872.178 -1487.1355 -1487.1355 Loop time of 55.5592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.433 hours/ns, 17.999 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.841 | 54.841 | 54.841 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2983 | 0.2983 | 0.2983 | 0.0 | 0.54 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39702 | 0.39702 | 0.39702 | 0.0 | 0.71 Other | | 0.02309 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03519e+06 ave 1.03519e+06 max 1.03519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035194 Ave neighs/atom = 258.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.89864325553, Press = -1.96129449844674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -19201.683 -19201.683 -19353.971 -19353.971 294.61228 294.61228 43872.178 43872.178 -1487.1355 -1487.1355 45000 -19204.495 -19204.495 -19352.095 -19352.095 285.5414 285.5414 43864.141 43864.141 -1067.6548 -1067.6548 Loop time of 57.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.850 hours/ns, 17.525 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.428 | 56.428 | 56.428 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39042 | 0.39042 | 0.39042 | 0.0 | 0.68 Other | | 0.0442 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10546 ave 10546 max 10546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03469e+06 ave 1.03469e+06 max 1.03469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034688 Ave neighs/atom = 258.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.932559014104, Press = -1.61600508309079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -19204.495 -19204.495 -19352.095 -19352.095 285.5414 285.5414 43864.141 43864.141 -1067.6548 -1067.6548 46000 -19196.706 -19196.706 -19348.753 -19348.753 294.14547 294.14547 43858.01 43858.01 -561.37124 -561.37124 Loop time of 57.4138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.948 hours/ns, 17.417 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.916 | 56.916 | 56.916 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088201 | 0.088201 | 0.088201 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30626 | 0.30626 | 0.30626 | 0.0 | 0.53 Other | | 0.1034 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10612 ave 10612 max 10612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03565e+06 ave 1.03565e+06 max 1.03565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035652 Ave neighs/atom = 258.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.947824576875, Press = -0.991206854757439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -19196.706 -19196.706 -19348.753 -19348.753 294.14547 294.14547 43858.01 43858.01 -561.37124 -561.37124 47000 -19203.62 -19203.62 -19351.797 -19351.797 286.65916 286.65916 43842.778 43842.778 -215.59227 -215.59227 Loop time of 55.3351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.371 hours/ns, 18.072 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.762 | 54.762 | 54.762 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10772 | 0.10772 | 0.10772 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40198 | 0.40198 | 0.40198 | 0.0 | 0.73 Other | | 0.06321 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10597 ave 10597 max 10597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0361e+06 ave 1.0361e+06 max 1.0361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036098 Ave neighs/atom = 259.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.949140684544, Press = -0.83802942408631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -19203.62 -19203.62 -19351.797 -19351.797 286.65916 286.65916 43842.778 43842.778 -215.59227 -215.59227 48000 -19194.2 -19194.2 -19348.903 -19348.903 299.28321 299.28321 43852.823 43852.823 -246.20495 -246.20495 Loop time of 56.9004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.806 hours/ns, 17.575 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.464 | 56.464 | 56.464 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28996 | 0.28996 | 0.28996 | 0.0 | 0.51 Other | | 0.03788 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10612 ave 10612 max 10612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0365e+06 ave 1.0365e+06 max 1.0365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036498 Ave neighs/atom = 259.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.973044001449, Press = -0.775151094316857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -19194.2 -19194.2 -19348.903 -19348.903 299.28321 299.28321 43852.823 43852.823 -246.20495 -246.20495 49000 -19201.858 -19201.858 -19352.912 -19352.912 292.22375 292.22375 43844.075 43844.075 -353.26377 -353.26377 Loop time of 57.5476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.985 hours/ns, 17.377 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.881 | 56.881 | 56.881 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23798 | 0.23798 | 0.23798 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38523 | 0.38523 | 0.38523 | 0.0 | 0.67 Other | | 0.04369 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03695e+06 ave 1.03695e+06 max 1.03695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036946 Ave neighs/atom = 259.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.999502338704, Press = -1.21424381808761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -19201.858 -19201.858 -19352.912 -19352.912 292.22375 292.22375 43844.075 43844.075 -353.26377 -353.26377 50000 -19200.6 -19200.6 -19352.145 -19352.145 293.17261 293.17261 43874.879 43874.879 -1449.853 -1449.853 Loop time of 57.6065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.002 hours/ns, 17.359 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.095 | 57.095 | 57.095 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31997 | 0.31997 | 0.31997 | 0.0 | 0.56 Other | | 0.06342 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03712e+06 ave 1.03712e+06 max 1.03712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037118 Ave neighs/atom = 259.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.006368359882, Press = -2.30786023090824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -19200.6 -19200.6 -19352.145 -19352.145 293.17261 293.17261 43874.879 43874.879 -1449.853 -1449.853 51000 -19201.507 -19201.507 -19350.559 -19350.559 288.35132 288.35132 43860.138 43860.138 -831.59738 -831.59738 Loop time of 55.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.453 hours/ns, 17.976 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.091 | 55.091 | 55.091 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36662 | 0.36662 | 0.36662 | 0.0 | 0.66 Other | | 0.04321 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03564e+06 ave 1.03564e+06 max 1.03564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035642 Ave neighs/atom = 258.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.006369619391, Press = -1.51409539715062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -19201.507 -19201.507 -19350.559 -19350.559 288.35132 288.35132 43860.138 43860.138 -831.59738 -831.59738 52000 -19198.789 -19198.789 -19352.043 -19352.043 296.47941 296.47941 43857.73 43857.73 -811.5023 -811.5023 Loop time of 55.449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.402 hours/ns, 18.035 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.822 | 54.822 | 54.822 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1881 | 0.1881 | 0.1881 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39583 | 0.39583 | 0.39583 | 0.0 | 0.71 Other | | 0.04327 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10493 ave 10493 max 10493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03658e+06 ave 1.03658e+06 max 1.03658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036584 Ave neighs/atom = 259.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032020019176, Press = -1.18425131841113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -19198.789 -19198.789 -19352.043 -19352.043 296.47941 296.47941 43857.73 43857.73 -811.5023 -811.5023 53000 -19199.933 -19199.933 -19352.151 -19352.151 294.47614 294.47614 43855.83 43855.83 -708.57613 -708.57613 Loop time of 53.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.935 hours/ns, 18.599 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.253 | 53.253 | 53.253 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068724 | 0.068724 | 0.068724 | 0.0 | 0.13 Output | 0.00666 | 0.00666 | 0.00666 | 0.0 | 0.01 Modify | 0.37355 | 0.37355 | 0.37355 | 0.0 | 0.69 Other | | 0.06331 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03643e+06 ave 1.03643e+06 max 1.03643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036430 Ave neighs/atom = 259.108 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.007677690087, Press = -0.882002462162349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -19199.933 -19199.933 -19352.151 -19352.151 294.47614 294.47614 43855.83 43855.83 -708.57613 -708.57613 54000 -19207.686 -19207.686 -19355.426 -19355.426 285.81202 285.81202 43845.891 43845.891 -723.63438 -723.63438 Loop time of 57.7862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.052 hours/ns, 17.305 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.277 | 57.277 | 57.277 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098083 | 0.098083 | 0.098083 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32723 | 0.32723 | 0.32723 | 0.0 | 0.57 Other | | 0.08342 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03567e+06 ave 1.03567e+06 max 1.03567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035668 Ave neighs/atom = 258.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.990096184042, Press = -1.09699383315122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -19207.686 -19207.686 -19355.426 -19355.426 285.81202 285.81202 43845.891 43845.891 -723.63438 -723.63438 55000 -19198.79 -19198.79 -19349.256 -19349.256 291.08825 291.08825 43903.199 43903.199 -2436.2252 -2436.2252 Loop time of 67.0421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.623 hours/ns, 14.916 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.276 | 66.276 | 66.276 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22816 | 0.22816 | 0.22816 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45398 | 0.45398 | 0.45398 | 0.0 | 0.68 Other | | 0.08369 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10626 ave 10626 max 10626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03574e+06 ave 1.03574e+06 max 1.03574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035736 Ave neighs/atom = 258.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.968618834167, Press = -1.88587264393048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -19198.79 -19198.79 -19349.256 -19349.256 291.08825 291.08825 43903.199 43903.199 -2436.2252 -2436.2252 56000 -19200.708 -19200.708 -19353.327 -19353.327 295.25068 295.25068 43890.694 43890.694 -2191.1947 -2191.1947 Loop time of 65.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.321 hours/ns, 15.162 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.397 | 65.397 | 65.397 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34749 | 0.34749 | 0.34749 | 0.0 | 0.53 Other | | 0.08335 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10571 ave 10571 max 10571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03448e+06 ave 1.03448e+06 max 1.03448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034478 Ave neighs/atom = 258.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.949641813848, Press = -1.50209006565726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -19200.708 -19200.708 -19353.327 -19353.327 295.25068 295.25068 43890.694 43890.694 -2191.1947 -2191.1947 57000 -19196.981 -19196.981 -19351.037 -19351.037 298.0318 298.0318 43873.873 43873.873 -1312.5424 -1312.5424 Loop time of 66.452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.459 hours/ns, 15.048 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.879 | 65.879 | 65.879 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32283 | 0.32283 | 0.32283 | 0.0 | 0.49 Other | | 0.08292 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10585 ave 10585 max 10585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03444e+06 ave 1.03444e+06 max 1.03444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034440 Ave neighs/atom = 258.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931137275636, Press = -0.971225236819124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -19196.981 -19196.981 -19351.037 -19351.037 298.0318 298.0318 43873.873 43873.873 -1312.5424 -1312.5424 58000 -19203.664 -19203.664 -19356.109 -19356.109 294.91679 294.91679 43861.1 43861.1 -1227.1219 -1227.1219 Loop time of 66.9754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.604 hours/ns, 14.931 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.341 | 66.341 | 66.341 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18698 | 0.18698 | 0.18698 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36466 | 0.36466 | 0.36466 | 0.0 | 0.54 Other | | 0.08292 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03633e+06 ave 1.03633e+06 max 1.03633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036334 Ave neighs/atom = 259.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941088122143, Press = -0.747512425480836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -19203.664 -19203.664 -19356.109 -19356.109 294.91679 294.91679 43861.1 43861.1 -1227.1219 -1227.1219 59000 -19200.61 -19200.61 -19351.543 -19351.543 291.99077 291.99077 43867.225 43867.225 -1129.6199 -1129.6199 Loop time of 64.9642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.046 hours/ns, 15.393 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.335 | 64.335 | 64.335 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12684 | 0.12684 | 0.12684 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4189 | 0.4189 | 0.4189 | 0.0 | 0.64 Other | | 0.08312 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10548 ave 10548 max 10548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03528e+06 ave 1.03528e+06 max 1.03528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035278 Ave neighs/atom = 258.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942488331914, Press = -0.798939786977292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -19200.61 -19200.61 -19351.543 -19351.543 291.99077 291.99077 43867.225 43867.225 -1129.6199 -1129.6199 60000 -19201.213 -19201.213 -19354.203 -19354.203 295.9685 295.9685 43900.111 43900.111 -2623.578 -2623.578 Loop time of 67.7006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.806 hours/ns, 14.771 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.885 | 66.885 | 66.885 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.52434 | 0.52434 | 0.52434 | 0.0 | 0.77 Other | | 0.1633 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10695 ave 10695 max 10695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03597e+06 ave 1.03597e+06 max 1.03597e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035972 Ave neighs/atom = 258.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.93675087547, Press = -1.36909074306146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -19201.213 -19201.213 -19354.203 -19354.203 295.9685 295.9685 43900.111 43900.111 -2623.578 -2623.578 61000 -19200.519 -19200.519 -19352.354 -19352.354 293.73534 293.73534 43921.327 43921.327 -3403.5453 -3403.5453 Loop time of 64.3102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.864 hours/ns, 15.550 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.737 | 63.737 | 63.737 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15625 | 0.15625 | 0.15625 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39377 | 0.39377 | 0.39377 | 0.0 | 0.61 Other | | 0.02282 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10575 ave 10575 max 10575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03388e+06 ave 1.03388e+06 max 1.03388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1033884 Ave neighs/atom = 258.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.951102228672, Press = -1.48627804811386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -19200.519 -19200.519 -19352.354 -19352.354 293.73534 293.73534 43921.327 43921.327 -3403.5453 -3403.5453 62000 -19194.415 -19194.415 -19348.359 -19348.359 297.81429 297.81429 43878.352 43878.352 -1352.205 -1352.205 Loop time of 61.4799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.078 hours/ns, 16.265 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.766 | 60.766 | 60.766 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1673 | 0.1673 | 0.1673 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46341 | 0.46341 | 0.46341 | 0.0 | 0.75 Other | | 0.0829 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10581 ave 10581 max 10581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03339e+06 ave 1.03339e+06 max 1.03339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1033388 Ave neighs/atom = 258.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.95505997715, Press = -0.602999715484349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -19194.415 -19194.415 -19348.359 -19348.359 297.81429 297.81429 43878.352 43878.352 -1352.205 -1352.205 63000 -19203.242 -19203.242 -19355.306 -19355.306 294.17819 294.17819 43853.579 43853.579 -953.28349 -953.28349 Loop time of 62.4448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.346 hours/ns, 16.014 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.725 | 61.725 | 61.725 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52316 | 0.52316 | 0.52316 | 0.0 | 0.84 Other | | 0.04284 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10582 ave 10582 max 10582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03618e+06 ave 1.03618e+06 max 1.03618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036184 Ave neighs/atom = 259.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.984365052839, Press = -0.63982070440288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -19203.242 -19203.242 -19355.306 -19355.306 294.17819 294.17819 43853.579 43853.579 -953.28349 -953.28349 64000 -19202.346 -19202.346 -19351.16 -19351.16 287.89088 287.89088 43862.554 43862.554 -1026.5175 -1026.5175 Loop time of 62.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.396 hours/ns, 15.968 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.97 | 61.97 | 61.97 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48448 | 0.48448 | 0.48448 | 0.0 | 0.77 Other | | 0.02294 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10575 ave 10575 max 10575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03645e+06 ave 1.03645e+06 max 1.03645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036448 Ave neighs/atom = 259.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010970377276, Press = -0.583228015045139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -19202.346 -19202.346 -19351.16 -19351.16 287.89088 287.89088 43862.554 43862.554 -1026.5175 -1026.5175 65000 -19195.443 -19195.443 -19352.522 -19352.522 303.87958 303.87958 43887.548 43887.548 -1947.383 -1947.383 Loop time of 61.5483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.097 hours/ns, 16.247 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.058 | 61.058 | 61.058 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14282 | 0.14282 | 0.14282 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31326 | 0.31326 | 0.31326 | 0.0 | 0.51 Other | | 0.03381 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03721e+06 ave 1.03721e+06 max 1.03721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037214 Ave neighs/atom = 259.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042872923812, Press = -0.713084624658519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -19195.443 -19195.443 -19352.522 -19352.522 303.87958 303.87958 43887.548 43887.548 -1947.383 -1947.383 66000 -19200.496 -19200.496 -19354.323 -19354.323 297.58812 297.58812 43902.099 43902.099 -2660.9528 -2660.9528 Loop time of 62.1448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.262 hours/ns, 16.091 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.54 | 61.54 | 61.54 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37449 | 0.37449 | 0.37449 | 0.0 | 0.60 Other | | 0.06339 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10523 ave 10523 max 10523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03508e+06 ave 1.03508e+06 max 1.03508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035080 Ave neighs/atom = 258.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.053302218653, Press = -0.749478404530501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -19200.496 -19200.496 -19354.323 -19354.323 297.58812 297.58812 43902.099 43902.099 -2660.9528 -2660.9528 67000 -19205.941 -19205.941 -19353.935 -19353.935 286.30583 286.30583 43893.043 43893.043 -2351.8354 -2351.8354 Loop time of 63.7156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.695 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.212 | 63.212 | 63.212 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19714 | 0.19714 | 0.19714 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28384 | 0.28384 | 0.28384 | 0.0 | 0.45 Other | | 0.02295 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03355e+06 ave 1.03355e+06 max 1.03355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1033554 Ave neighs/atom = 258.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.055521698138, Press = -0.379746414191306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -19205.941 -19205.941 -19353.935 -19353.935 286.30583 286.30583 43893.043 43893.043 -2351.8354 -2351.8354 68000 -19200.295 -19200.295 -19351.488 -19351.488 292.49365 292.49365 43873.13 43873.13 -1450.1669 -1450.1669 Loop time of 64.2281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.841 hours/ns, 15.570 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.516 | 63.516 | 63.516 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26678 | 0.26678 | 0.26678 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40287 | 0.40287 | 0.40287 | 0.0 | 0.63 Other | | 0.04277 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10577 ave 10577 max 10577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03405e+06 ave 1.03405e+06 max 1.03405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034054 Ave neighs/atom = 258.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.043225889455, Press = -0.436690595031633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -19200.295 -19200.295 -19351.488 -19351.488 292.49365 292.49365 43873.13 43873.13 -1450.1669 -1450.1669 69000 -19201.909 -19201.909 -19351.482 -19351.482 289.35932 289.35932 43865.933 43865.933 -1018.2711 -1018.2711 Loop time of 61.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.030 hours/ns, 16.311 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.671 | 60.671 | 60.671 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24671 | 0.24671 | 0.24671 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3069 | 0.3069 | 0.3069 | 0.0 | 0.50 Other | | 0.08299 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10523 ave 10523 max 10523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03585e+06 ave 1.03585e+06 max 1.03585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035854 Ave neighs/atom = 258.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.012868350723, Press = -0.404007297843649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -19201.909 -19201.909 -19351.482 -19351.482 289.35932 289.35932 43865.933 43865.933 -1018.2711 -1018.2711 70000 -19204.273 -19204.273 -19352.162 -19352.162 286.10083 286.10083 43866.461 43866.461 -1187.9936 -1187.9936 Loop time of 60.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.730 hours/ns, 16.603 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.559 | 59.559 | 59.559 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43296 | 0.43296 | 0.43296 | 0.0 | 0.72 Other | | 0.0829 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03565e+06 ave 1.03565e+06 max 1.03565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035654 Ave neighs/atom = 258.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.011807906082, Press = -0.397911784034371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -19204.273 -19204.273 -19352.162 -19352.162 286.10083 286.10083 43866.461 43866.461 -1187.9936 -1187.9936 71000 -19197.059 -19197.059 -19352.356 -19352.356 300.43179 300.43179 43890.874 43890.874 -2018.6475 -2018.6475 Loop time of 59.8715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.631 hours/ns, 16.702 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.151 | 59.151 | 59.151 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2061 | 0.2061 | 0.2061 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44193 | 0.44193 | 0.44193 | 0.0 | 0.74 Other | | 0.07279 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10532 ave 10532 max 10532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03559e+06 ave 1.03559e+06 max 1.03559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035592 Ave neighs/atom = 258.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.007104593433, Press = -0.60560573327339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -19197.059 -19197.059 -19352.356 -19352.356 300.43179 300.43179 43890.874 43890.874 -2018.6475 -2018.6475 72000 -19200.402 -19200.402 -19355.057 -19355.057 299.18923 299.18923 43892.561 43892.561 -2304.4377 -2304.4377 Loop time of 59.9155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.643 hours/ns, 16.690 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.243 | 59.243 | 59.243 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20644 | 0.20644 | 0.20644 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42267 | 0.42267 | 0.42267 | 0.0 | 0.71 Other | | 0.0429 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03386e+06 ave 1.03386e+06 max 1.03386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1033860 Ave neighs/atom = 258.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.002722961604, Press = -0.602024406923097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -19200.402 -19200.402 -19355.057 -19355.057 299.18923 299.18923 43892.561 43892.561 -2304.4377 -2304.4377 73000 -19201.726 -19201.726 -19354.08 -19354.08 294.73806 294.73806 43871.376 43871.376 -1484.5712 -1484.5712 Loop time of 59.734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.593 hours/ns, 16.741 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.221 | 59.221 | 59.221 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086385 | 0.086385 | 0.086385 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34322 | 0.34322 | 0.34322 | 0.0 | 0.57 Other | | 0.08309 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10532 ave 10532 max 10532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03458e+06 ave 1.03458e+06 max 1.03458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034578 Ave neighs/atom = 258.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032464572787, Press = -0.586577058394915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -19201.726 -19201.726 -19354.08 -19354.08 294.73806 294.73806 43871.376 43871.376 -1484.5712 -1484.5712 74000 -19200.288 -19200.288 -19352.483 -19352.483 294.43192 294.43192 43860.827 43860.827 -959.84157 -959.84157 Loop time of 61.1828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.995 hours/ns, 16.344 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.55 | 60.55 | 60.55 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26692 | 0.26692 | 0.26692 | 0.0 | 0.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3031 | 0.3031 | 0.3031 | 0.0 | 0.50 Other | | 0.06307 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03539e+06 ave 1.03539e+06 max 1.03539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035394 Ave neighs/atom = 258.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.045268242202, Press = -0.48943974465101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -19200.288 -19200.288 -19352.483 -19352.483 294.43192 294.43192 43860.827 43860.827 -959.84157 -959.84157 75000 -19203.772 -19203.772 -19355.099 -19355.099 292.75199 292.75199 43845.932 43845.932 -581.85291 -581.85291 Loop time of 60.7745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.882 hours/ns, 16.454 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.211 | 60.211 | 60.211 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17768 | 0.17768 | 0.17768 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34311 | 0.34311 | 0.34311 | 0.0 | 0.56 Other | | 0.04275 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10606 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03665e+06 ave 1.03665e+06 max 1.03665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036654 Ave neighs/atom = 259.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.043419629868, Press = -0.488345565175333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -19203.772 -19203.772 -19355.099 -19355.099 292.75199 292.75199 43845.932 43845.932 -581.85291 -581.85291 76000 -19200.478 -19200.478 -19352.261 -19352.261 293.63583 293.63583 43843.896 43843.896 -268.27278 -268.27278 Loop time of 61.3926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.053 hours/ns, 16.289 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.798 | 60.798 | 60.798 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18668 | 0.18668 | 0.18668 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36464 | 0.36464 | 0.36464 | 0.0 | 0.59 Other | | 0.04297 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03613e+06 ave 1.03613e+06 max 1.03613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036126 Ave neighs/atom = 259.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.022856666663, Press = -0.425718680794864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -19200.478 -19200.478 -19352.261 -19352.261 293.63583 293.63583 43843.896 43843.896 -268.27278 -268.27278 77000 -19199.252 -19199.252 -19349.43 -19349.43 290.5297 290.5297 43839.014 43839.014 84.127842 84.127842 Loop time of 60.4129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.781 hours/ns, 16.553 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.688 | 59.688 | 59.688 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20775 | 0.20775 | 0.20775 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45379 | 0.45379 | 0.45379 | 0.0 | 0.75 Other | | 0.06308 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03722e+06 ave 1.03722e+06 max 1.03722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037222 Ave neighs/atom = 259.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.007106103832, Press = -0.421056363061315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -19199.252 -19199.252 -19349.43 -19349.43 290.5297 290.5297 43839.014 43839.014 84.127842 84.127842 78000 -19207.323 -19207.323 -19355.063 -19355.063 285.81176 285.81176 43825.863 43825.863 201.17561 201.17561 Loop time of 61.6979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.138 hours/ns, 16.208 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.028 | 61.028 | 61.028 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4399 | 0.4399 | 0.4399 | 0.0 | 0.71 Other | | 0.1032 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10549 ave 10549 max 10549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03852e+06 ave 1.03852e+06 max 1.03852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038520 Ave neighs/atom = 259.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.98647388527, Press = -0.394838386208428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -19207.323 -19207.323 -19355.063 -19355.063 285.81176 285.81176 43825.863 43825.863 201.17561 201.17561 79000 -19198.31 -19198.31 -19350.441 -19350.441 294.30936 294.30936 43841.286 43841.286 15.009384 15.009384 Loop time of 58.0493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.125 hours/ns, 17.227 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.502 | 57.502 | 57.502 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.40188 | 0.40188 | 0.40188 | 0.0 | 0.69 Other | | 0.0429 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10689 ave 10689 max 10689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03728e+06 ave 1.03728e+06 max 1.03728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037280 Ave neighs/atom = 259.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.981800328579, Press = -0.521712396950917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -19198.31 -19198.31 -19350.441 -19350.441 294.30936 294.30936 43841.286 43841.286 15.009384 15.009384 80000 -19195.731 -19195.731 -19349.885 -19349.885 298.22141 298.22141 43852.996 43852.996 -378.8645 -378.8645 Loop time of 59.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.596 hours/ns, 16.738 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.258 | 59.258 | 59.258 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29669 | 0.29669 | 0.29669 | 0.0 | 0.50 Other | | 0.04287 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03831e+06 ave 1.03831e+06 max 1.03831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038312 Ave neighs/atom = 259.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.987270659763, Press = -0.576609017221764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -19195.731 -19195.731 -19349.885 -19349.885 298.22141 298.22141 43852.996 43852.996 -378.8645 -378.8645 81000 -19201.314 -19201.314 -19353.146 -19353.146 293.72864 293.72864 43860.598 43860.598 -1062.6182 -1062.6182 Loop time of 61.7564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.155 hours/ns, 16.193 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.124 | 61.124 | 61.124 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38285 | 0.38285 | 0.38285 | 0.0 | 0.62 Other | | 0.06299 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0367e+06 ave 1.0367e+06 max 1.0367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036698 Ave neighs/atom = 259.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.016724818552, Press = -0.880864076746438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -19201.314 -19201.314 -19353.146 -19353.146 293.72864 293.72864 43860.598 43860.598 -1062.6182 -1062.6182 82000 -19199.325 -19199.325 -19353.5 -19353.5 298.26202 298.26202 43885.781 43885.781 -1858.992 -1858.992 Loop time of 60.5758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.827 hours/ns, 16.508 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.966 | 59.966 | 59.966 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086394 | 0.086394 | 0.086394 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46003 | 0.46003 | 0.46003 | 0.0 | 0.76 Other | | 0.06297 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0356e+06 ave 1.0356e+06 max 1.0356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035600 Ave neighs/atom = 258.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.013486111859, Press = -1.23007923776592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -19199.325 -19199.325 -19353.5 -19353.5 298.26202 298.26202 43885.781 43885.781 -1858.992 -1858.992 83000 -19202.372 -19202.372 -19352.683 -19352.683 290.78738 290.78738 43861.658 43861.658 -1043.1608 -1043.1608 Loop time of 59.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.645 hours/ns, 16.689 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.323 | 59.323 | 59.323 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37484 | 0.37484 | 0.37484 | 0.0 | 0.63 Other | | 0.077 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10584 ave 10584 max 10584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03432e+06 ave 1.03432e+06 max 1.03432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034320 Ave neighs/atom = 258.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.022775132496, Press = -0.896841401285478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -19202.372 -19202.372 -19352.683 -19352.683 290.78738 290.78738 43861.658 43861.658 -1043.1608 -1043.1608 84000 -19198.907 -19198.907 -19353.45 -19353.45 298.97499 298.97499 43852.829 43852.829 -619.25327 -619.25327 Loop time of 60.1341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.704 hours/ns, 16.629 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.537 | 59.537 | 59.537 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13704 | 0.13704 | 0.13704 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43727 | 0.43727 | 0.43727 | 0.0 | 0.73 Other | | 0.02263 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03599e+06 ave 1.03599e+06 max 1.03599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035988 Ave neighs/atom = 258.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.022334538995, Press = -0.565522442297792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -19198.907 -19198.907 -19353.45 -19353.45 298.97499 298.97499 43852.829 43852.829 -619.25327 -619.25327 85000 -19196.768 -19196.768 -19349.33 -19349.33 295.14039 295.14039 43841.776 43841.776 9.4303697 9.4303697 Loop time of 60.6348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.843 hours/ns, 16.492 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.059 | 60.059 | 60.059 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3053 | 0.3053 | 0.3053 | 0.0 | 0.50 Other | | 0.1032 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10542 ave 10542 max 10542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03647e+06 ave 1.03647e+06 max 1.03647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036468 Ave neighs/atom = 259.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.021402126786, Press = -0.536330922658831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -19196.768 -19196.768 -19349.33 -19349.33 295.14039 295.14039 43841.776 43841.776 9.4303697 9.4303697 86000 -19202.812 -19202.812 -19352.787 -19352.787 290.13631 290.13631 43816.064 43816.064 753.23769 753.23769 Loop time of 61.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.053 hours/ns, 16.289 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.841 | 60.841 | 60.841 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086814 | 0.086814 | 0.086814 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44185 | 0.44185 | 0.44185 | 0.0 | 0.72 Other | | 0.02304 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0381e+06 ave 1.0381e+06 max 1.0381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038096 Ave neighs/atom = 259.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032396854464, Press = -0.536856906780636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -19202.812 -19202.812 -19352.787 -19352.787 290.13631 290.13631 43816.064 43816.064 753.23769 753.23769 87000 -19199.822 -19199.822 -19352.077 -19352.077 294.5483 294.5483 43816.321 43816.321 771.77932 771.77932 Loop time of 59.6819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.578 hours/ns, 16.756 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.029 | 59.029 | 59.029 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18665 | 0.18665 | 0.18665 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39267 | 0.39267 | 0.39267 | 0.0 | 0.66 Other | | 0.07322 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10543 ave 10543 max 10543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03832e+06 ave 1.03832e+06 max 1.03832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038322 Ave neighs/atom = 259.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.056912444778, Press = -0.694550593966567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -19199.822 -19199.822 -19352.077 -19352.077 294.5483 294.5483 43816.321 43816.321 771.77932 771.77932 88000 -19199.767 -19199.767 -19351.747 -19351.747 294.0163 294.0163 43820.725 43820.725 788.93013 788.93013 Loop time of 58.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.318 hours/ns, 17.023 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.161 | 58.161 | 58.161 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34348 | 0.34348 | 0.34348 | 0.0 | 0.58 Other | | 0.04297 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03871e+06 ave 1.03871e+06 max 1.03871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038714 Ave neighs/atom = 259.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.059376585977, Press = -0.897049346437924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -19199.767 -19199.767 -19351.747 -19351.747 294.0163 294.0163 43820.725 43820.725 788.93013 788.93013 89000 -19206.123 -19206.123 -19356.188 -19356.188 290.31175 290.31175 43816.829 43816.829 411.97937 411.97937 Loop time of 59.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.411 hours/ns, 16.927 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.607 | 58.607 | 58.607 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28201 | 0.28201 | 0.28201 | 0.0 | 0.48 Other | | 0.02285 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03807e+06 ave 1.03807e+06 max 1.03807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038072 Ave neighs/atom = 259.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.055642475417, Press = -0.918061724449684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -19206.123 -19206.123 -19356.188 -19356.188 290.31175 290.31175 43816.829 43816.829 411.97937 411.97937 90000 -19200.306 -19200.306 -19350.756 -19350.756 291.05519 291.05519 43838.098 43838.098 159.22365 159.22365 Loop time of 59.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.433 hours/ns, 16.904 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.705 | 58.705 | 58.705 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086369 | 0.086369 | 0.086369 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32308 | 0.32308 | 0.32308 | 0.0 | 0.55 Other | | 0.04291 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10574 ave 10574 max 10574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03859e+06 ave 1.03859e+06 max 1.03859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038588 Ave neighs/atom = 259.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.046385368632, Press = -0.762608507393017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -19200.306 -19200.306 -19350.756 -19350.756 291.05519 291.05519 43838.098 43838.098 159.22365 159.22365 91000 -19206.017 -19206.017 -19356.512 -19356.512 291.14257 291.14257 43831.034 43831.034 -70.145755 -70.145755 Loop time of 60.0085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.669 hours/ns, 16.664 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.186 | 59.186 | 59.186 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.307 | 0.307 | 0.307 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4526 | 0.4526 | 0.4526 | 0.0 | 0.75 Other | | 0.06305 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03677e+06 ave 1.03677e+06 max 1.03677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036770 Ave neighs/atom = 259.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.022114277388, Press = -0.567644652346445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -19206.017 -19206.017 -19356.512 -19356.512 291.14257 291.14257 43831.034 43831.034 -70.145755 -70.145755 92000 -19202.984 -19202.984 -19353.551 -19353.551 291.28296 291.28296 43840.688 43840.688 -286.70605 -286.70605 Loop time of 60.24 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.733 hours/ns, 16.600 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.352 | 59.352 | 59.352 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23767 | 0.23767 | 0.23767 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58758 | 0.58758 | 0.58758 | 0.0 | 0.98 Other | | 0.06305 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0372e+06 ave 1.0372e+06 max 1.0372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037200 Ave neighs/atom = 259.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.025491779902, Press = -0.409540537629973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -19202.984 -19202.984 -19353.551 -19353.551 291.28296 291.28296 43840.688 43840.688 -286.70605 -286.70605 93000 -19199.908 -19199.908 -19353.393 -19353.393 296.9264 296.9264 43855.966 43855.966 -759.58649 -759.58649 Loop time of 59.582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.551 hours/ns, 16.784 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.003 | 59.003 | 59.003 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42803 | 0.42803 | 0.42803 | 0.0 | 0.72 Other | | 0.02311 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10684 ave 10684 max 10684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03748e+06 ave 1.03748e+06 max 1.03748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037476 Ave neighs/atom = 259.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042991154419, Press = -0.512642704907181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -19199.908 -19199.908 -19353.393 -19353.393 296.9264 296.9264 43855.966 43855.966 -759.58649 -759.58649 94000 -19201.054 -19201.054 -19353.521 -19353.521 294.95827 294.95827 43868.942 43868.942 -1378.3163 -1378.3163 Loop time of 60.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.697 hours/ns, 16.636 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.452 | 59.452 | 59.452 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18599 | 0.18599 | 0.18599 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38692 | 0.38692 | 0.38692 | 0.0 | 0.64 Other | | 0.08482 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10543 ave 10543 max 10543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03589e+06 ave 1.03589e+06 max 1.03589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035890 Ave neighs/atom = 258.973 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.065521482637, Press = -0.902165565752127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -19201.054 -19201.054 -19353.521 -19353.521 294.95827 294.95827 43868.942 43868.942 -1378.3163 -1378.3163 95000 -19196.422 -19196.422 -19347.742 -19347.742 292.73793 292.73793 43879.617 43879.617 -1283.897 -1283.897 Loop time of 61.3987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.055 hours/ns, 16.287 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.807 | 60.807 | 60.807 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34235 | 0.34235 | 0.34235 | 0.0 | 0.56 Other | | 0.08277 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10560 ave 10560 max 10560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03539e+06 ave 1.03539e+06 max 1.03539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035394 Ave neighs/atom = 258.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.077306016539, Press = -0.895188641284523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -19196.422 -19196.422 -19347.742 -19347.742 292.73793 292.73793 43879.617 43879.617 -1283.897 -1283.897 96000 -19202.807 -19202.807 -19352.153 -19352.153 288.92045 288.92045 43862.297 43862.297 -1064.8371 -1064.8371 Loop time of 59.9786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.661 hours/ns, 16.673 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.415 | 59.415 | 59.415 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17941 | 0.17941 | 0.17941 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34303 | 0.34303 | 0.34303 | 0.0 | 0.57 Other | | 0.04068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03511e+06 ave 1.03511e+06 max 1.03511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035114 Ave neighs/atom = 258.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.081517576583, Press = -0.704152321651598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -19202.807 -19202.807 -19352.153 -19352.153 288.92045 288.92045 43862.297 43862.297 -1064.8371 -1064.8371 97000 -19201.222 -19201.222 -19348.431 -19348.431 284.78608 284.78608 43859.538 43859.538 -670.2962 -670.2962 Loop time of 61.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.117 hours/ns, 16.228 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.865 | 60.865 | 60.865 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16676 | 0.16676 | 0.16676 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48564 | 0.48564 | 0.48564 | 0.0 | 0.79 Other | | 0.1031 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03623e+06 ave 1.03623e+06 max 1.03623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036234 Ave neighs/atom = 259.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.075948994574, Press = -0.513886530287599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -19201.222 -19201.222 -19348.431 -19348.431 284.78608 284.78608 43859.538 43859.538 -670.2962 -670.2962 98000 -19199.495 -19199.495 -19351.687 -19351.687 294.42602 294.42602 43857.569 43857.569 -755.9136 -755.9136 Loop time of 59.697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.583 hours/ns, 16.751 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.114 | 59.114 | 59.114 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12687 | 0.12687 | 0.12687 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41339 | 0.41339 | 0.41339 | 0.0 | 0.69 Other | | 0.04286 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03708e+06 ave 1.03708e+06 max 1.03708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037084 Ave neighs/atom = 259.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.075578153058, Press = -0.3966258096588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -19199.495 -19199.495 -19351.687 -19351.687 294.42602 294.42602 43857.569 43857.569 -755.9136 -755.9136 99000 -19203.327 -19203.327 -19356.218 -19356.218 295.77731 295.77731 43842.276 43842.276 -473.70813 -473.70813 Loop time of 59.0538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.404 hours/ns, 16.934 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.572 | 58.572 | 58.572 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10621 | 0.10621 | 0.10621 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33305 | 0.33305 | 0.33305 | 0.0 | 0.56 Other | | 0.04297 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10559 ave 10559 max 10559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0364e+06 ave 1.0364e+06 max 1.0364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036402 Ave neighs/atom = 259.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.08172655827, Press = -0.330621882843406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -19203.327 -19203.327 -19356.218 -19356.218 295.77731 295.77731 43842.276 43842.276 -473.70813 -473.70813 100000 -19200.825 -19200.825 -19354.004 -19354.004 296.33622 296.33622 43845.351 43845.351 -492.86302 -492.86302 Loop time of 59.1687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.436 hours/ns, 16.901 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.504 | 58.504 | 58.504 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18789 | 0.18789 | 0.18789 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45424 | 0.45424 | 0.45424 | 0.0 | 0.77 Other | | 0.02298 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10697 ave 10697 max 10697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03634e+06 ave 1.03634e+06 max 1.03634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036338 Ave neighs/atom = 259.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.091730521812, Press = -0.357864549262715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -19200.825 -19200.825 -19354.004 -19354.004 296.33622 296.33622 43845.351 43845.351 -492.86302 -492.86302 101000 -19205.317 -19205.317 -19353.68 -19353.68 287.017 287.017 43850.804 43850.804 -777.58379 -777.58379 Loop time of 59.085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.413 hours/ns, 16.925 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.642 | 58.642 | 58.642 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11626 | 0.11626 | 0.11626 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.303 | 0.303 | 0.303 | 0.0 | 0.51 Other | | 0.0241 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03636e+06 ave 1.03636e+06 max 1.03636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036356 Ave neighs/atom = 259.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.093283305188, Press = -0.310689924755427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -19205.317 -19205.317 -19353.68 -19353.68 287.017 287.017 43850.804 43850.804 -777.58379 -777.58379 102000 -19201.191 -19201.191 -19351.607 -19351.607 290.99018 290.99018 43867.795 43867.795 -1169.699 -1169.699 Loop time of 60.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.758 hours/ns, 16.575 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.627 | 59.627 | 59.627 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24659 | 0.24659 | 0.24659 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41333 | 0.41333 | 0.41333 | 0.0 | 0.69 Other | | 0.0429 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03685e+06 ave 1.03685e+06 max 1.03685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036852 Ave neighs/atom = 259.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.085797031778, Press = -0.303204751432725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -19201.191 -19201.191 -19351.607 -19351.607 290.99018 290.99018 43867.795 43867.795 -1169.699 -1169.699 103000 -19197.777 -19197.777 -19349.279 -19349.279 293.09065 293.09065 43888.291 43888.291 -1744.332 -1744.332 Loop time of 59.8751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.632 hours/ns, 16.701 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.348 | 59.348 | 59.348 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.25 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.35742 | 0.35742 | 0.35742 | 0.0 | 0.60 Other | | 0.02295 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0358e+06 ave 1.0358e+06 max 1.0358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035800 Ave neighs/atom = 258.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 43837.5245289474 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0