# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.866007231175899*${_u_distance} variable latticeconst_converted equal 2.866007231175899*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8660072311759 Lattice spacing in x,y,z = 2.86601 2.86601 2.86601 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000226021 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Cr pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23541.3760861316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23541.3760861316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23541.3760861316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8126.7241 -8126.7241 -8202.4715 -8202.4715 293.15 293.15 23541.376 23541.376 3436.7931 3436.7931 1000 -8051.1538 -8051.1538 -8128.6152 -8128.6152 299.78362 299.78362 23590.104 23590.104 791.85353 791.85353 Loop time of 8.82264 on 1 procs for 1000 steps with 2000 atoms Performance: 9.793 ns/day, 2.451 hours/ns, 113.345 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6946 | 8.6946 | 8.6946 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 0.37 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.082834 | 0.082834 | 0.082834 | 0.0 | 0.94 Other | | 0.01255 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8051.1538 -8051.1538 -8128.6152 -8128.6152 299.78362 299.78362 23590.104 23590.104 791.85353 791.85353 2000 -8048.3387 -8048.3387 -8128.6536 -8128.6536 310.827 310.827 23614.544 23614.544 -878.73305 -878.73305 Loop time of 8.74747 on 1 procs for 1000 steps with 2000 atoms Performance: 9.877 ns/day, 2.430 hours/ns, 114.319 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5972 | 8.5972 | 8.5972 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.10374 | 0.10374 | 0.10374 | 0.0 | 1.19 Other | | 0.01307 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137097 ave 137097 max 137097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137097 Ave neighs/atom = 68.5485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8048.3387 -8048.3387 -8128.6536 -8128.6536 310.827 310.827 23614.544 23614.544 -878.73305 -878.73305 3000 -8052.7522 -8052.7522 -8120.5357 -8120.5357 262.32914 262.32914 23651.52 23651.52 -4801.8955 -4801.8955 Loop time of 8.83594 on 1 procs for 1000 steps with 2000 atoms Performance: 9.778 ns/day, 2.454 hours/ns, 113.174 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7058 | 8.7058 | 8.7058 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032846 | 0.032846 | 0.032846 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0844 | 0.0844 | 0.0844 | 0.0 | 0.96 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 68.4355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8052.7522 -8052.7522 -8120.5357 -8120.5357 262.32914 262.32914 23651.52 23651.52 -4801.8955 -4801.8955 4000 -8048.4971 -8048.4971 -8123.7116 -8123.7116 291.08802 291.08802 23630.245 23630.245 -2481.3641 -2481.3641 Loop time of 9.4782 on 1 procs for 1000 steps with 2000 atoms Performance: 9.116 ns/day, 2.633 hours/ns, 105.505 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3483 | 9.3483 | 9.3483 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.084181 | 0.084181 | 0.084181 | 0.0 | 0.89 Other | | 0.01292 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137172 ave 137172 max 137172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137172 Ave neighs/atom = 68.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8048.4971 -8048.4971 -8123.7116 -8123.7116 291.08802 291.08802 23630.245 23630.245 -2481.3641 -2481.3641 5000 -8052.034 -8052.034 -8127.1142 -8127.1142 290.5679 290.5679 23606.299 23606.299 -285.84611 -285.84611 Loop time of 8.96348 on 1 procs for 1000 steps with 2000 atoms Performance: 9.639 ns/day, 2.490 hours/ns, 111.564 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8346 | 8.8346 | 8.8346 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08344 | 0.08344 | 0.08344 | 0.0 | 0.93 Other | | 0.01284 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137183 ave 137183 max 137183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137183 Ave neighs/atom = 68.5915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 284.765911720685, Press = 888.771434421918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8052.034 -8052.034 -8127.1142 -8127.1142 290.5679 290.5679 23606.299 23606.299 -285.84611 -285.84611 6000 -8050.5389 -8050.5389 -8124.9365 -8124.9365 287.92649 287.92649 23594.642 23594.642 897.22009 897.22009 Loop time of 10.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 8.470 ns/day, 2.833 hours/ns, 98.038 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032917 | 0.032917 | 0.032917 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10776 | 0.10776 | 0.10776 | 0.0 | 1.06 Other | | 0.01325 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 68.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.680398573352, Press = 67.2880903271447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8050.5389 -8050.5389 -8124.9365 -8124.9365 287.92649 287.92649 23594.642 23594.642 897.22009 897.22009 7000 -8050.6805 -8050.6805 -8130.5943 -8130.5943 309.27469 309.27469 23586.003 23586.003 1739.9889 1739.9889 Loop time of 10.1239 on 1 procs for 1000 steps with 2000 atoms Performance: 8.534 ns/day, 2.812 hours/ns, 98.776 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9705 | 9.9705 | 9.9705 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032814 | 0.032814 | 0.032814 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10801 | 0.10801 | 0.10801 | 0.0 | 1.07 Other | | 0.01256 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137068 ave 137068 max 137068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137068 Ave neighs/atom = 68.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.353451774497, Press = 37.4973494460406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8050.6805 -8050.6805 -8130.5943 -8130.5943 309.27469 309.27469 23586.003 23586.003 1739.9889 1739.9889 8000 -8051.6126 -8051.6126 -8128.5296 -8128.5296 297.67701 297.67701 23549.051 23549.051 4728.5279 4728.5279 Loop time of 10.4376 on 1 procs for 1000 steps with 2000 atoms Performance: 8.278 ns/day, 2.899 hours/ns, 95.807 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053342 | 0.053342 | 0.053342 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087708 | 0.087708 | 0.087708 | 0.0 | 0.84 Other | | 0.01284 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136866 ave 136866 max 136866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136866 Ave neighs/atom = 68.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.791248735982, Press = 10.8912159007334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8051.6126 -8051.6126 -8128.5296 -8128.5296 297.67701 297.67701 23549.051 23549.051 4728.5279 4728.5279 9000 -8046.5968 -8046.5968 -8125.4767 -8125.4767 305.2735 305.2735 23589.929 23589.929 1481.3252 1481.3252 Loop time of 9.30229 on 1 procs for 1000 steps with 2000 atoms Performance: 9.288 ns/day, 2.584 hours/ns, 107.500 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1493 | 9.1493 | 9.1493 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03278 | 0.03278 | 0.03278 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10748 | 0.10748 | 0.10748 | 0.0 | 1.16 Other | | 0.01268 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137157 ave 137157 max 137157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137157 Ave neighs/atom = 68.5785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.52626414703, Press = -6.59603507535566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8046.5968 -8046.5968 -8125.4767 -8125.4767 305.2735 305.2735 23589.929 23589.929 1481.3252 1481.3252 10000 -8051.096 -8051.096 -8123.2979 -8123.2979 279.42863 279.42863 23601.393 23601.393 95.602921 95.602921 Loop time of 8.84504 on 1 procs for 1000 steps with 2000 atoms Performance: 9.768 ns/day, 2.457 hours/ns, 113.058 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7134 | 8.7134 | 8.7134 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.086617 | 0.086617 | 0.086617 | 0.0 | 0.98 Other | | 0.01259 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.834803958609, Press = -5.72102506839848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8051.096 -8051.096 -8123.2979 -8123.2979 279.42863 279.42863 23601.393 23601.393 95.602921 95.602921 11000 -8050.7373 -8050.7373 -8130.3477 -8130.3477 308.10044 308.10044 23630.263 23630.263 -2274.6832 -2274.6832 Loop time of 9.61236 on 1 procs for 1000 steps with 2000 atoms Performance: 8.988 ns/day, 2.670 hours/ns, 104.033 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4386 | 9.4386 | 9.4386 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12833 | 0.12833 | 0.12833 | 0.0 | 1.34 Other | | 0.01283 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137183 ave 137183 max 137183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137183 Ave neighs/atom = 68.5915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.174508005328, Press = -1.10182706332101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8050.7373 -8050.7373 -8130.3477 -8130.3477 308.10044 308.10044 23630.263 23630.263 -2274.6832 -2274.6832 12000 -8048.6785 -8048.6785 -8123.052 -8123.052 287.83288 287.83288 23628.139 23628.139 -2409.9216 -2409.9216 Loop time of 10.7577 on 1 procs for 1000 steps with 2000 atoms Performance: 8.031 ns/day, 2.988 hours/ns, 92.956 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032765 | 0.032765 | 0.032765 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 1.19 Other | | 0.0127 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136876 ave 136876 max 136876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136876 Ave neighs/atom = 68.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.93886730588, Press = 4.93583936186779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8048.6785 -8048.6785 -8123.052 -8123.052 287.83288 287.83288 23628.139 23628.139 -2409.9216 -2409.9216 13000 -8053.4132 -8053.4132 -8127.484 -8127.484 286.66169 286.66169 23627.362 23627.362 -2243.4648 -2243.4648 Loop time of 9.97584 on 1 procs for 1000 steps with 2000 atoms Performance: 8.661 ns/day, 2.771 hours/ns, 100.242 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8235 | 9.8235 | 9.8235 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0325 | 0.0325 | 0.0325 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10744 | 0.10744 | 0.10744 | 0.0 | 1.08 Other | | 0.0124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865845626874, Press = 7.49827170325066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8053.4132 -8053.4132 -8127.484 -8127.484 286.66169 286.66169 23627.362 23627.362 -2243.4648 -2243.4648 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 Loop time of 9.69914 on 1 procs for 1000 steps with 2000 atoms Performance: 8.908 ns/day, 2.694 hours/ns, 103.102 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5457 | 9.5457 | 9.5457 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053114 | 0.053114 | 0.053114 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08759 | 0.08759 | 0.08759 | 0.0 | 0.90 Other | | 0.01273 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136916 ave 136916 max 136916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136916 Ave neighs/atom = 68.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.66544714777, Press = 16.1567282257708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78725 290.78725 23576.287 23576.287 2553.4298 2553.4298 Loop time of 9.64559 on 1 procs for 1000 steps with 2000 atoms Performance: 8.957 ns/day, 2.679 hours/ns, 103.674 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4926 | 9.4926 | 9.4926 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032602 | 0.032602 | 0.032602 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 1.12 Other | | 0.01275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137068 ave 137068 max 137068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137068 Ave neighs/atom = 68.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.643831026132, Press = 10.8511223927325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78725 290.78725 23576.287 23576.287 2553.4298 2553.4298 16000 -8050.9965 -8050.9965 -8126.2588 -8126.2588 291.27298 291.27298 23580.519 23580.519 2298.8476 2298.8476 Loop time of 9.53132 on 1 procs for 1000 steps with 2000 atoms Performance: 9.065 ns/day, 2.648 hours/ns, 104.917 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3781 | 9.3781 | 9.3781 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052601 | 0.052601 | 0.052601 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087832 | 0.087832 | 0.087832 | 0.0 | 0.92 Other | | 0.01276 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 68.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.738501554467, Press = 4.99082611213018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8050.9965 -8050.9965 -8126.2588 -8126.2588 291.27298 291.27298 23580.519 23580.519 2298.8476 2298.8476 17000 -8048.6783 -8048.6783 -8124.4174 -8124.4174 293.11779 293.11779 23588.296 23588.296 1373.8883 1373.8883 Loop time of 9.9061 on 1 procs for 1000 steps with 2000 atoms Performance: 8.722 ns/day, 2.752 hours/ns, 100.948 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7324 | 9.7324 | 9.7324 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 1.09 Other | | 0.03273 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 68.5095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.725946068856, Press = 1.18159300681479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8048.6783 -8048.6783 -8124.4174 -8124.4174 293.11779 293.11779 23588.296 23588.296 1373.8883 1373.8883 18000 -8048.8783 -8048.8783 -8129.1599 -8129.1599 310.69774 310.69774 23605.488 23605.488 -164.11929 -164.11929 Loop time of 9.47363 on 1 procs for 1000 steps with 2000 atoms Performance: 9.120 ns/day, 2.632 hours/ns, 105.556 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3394 | 9.3394 | 9.3394 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032772 | 0.032772 | 0.032772 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088712 | 0.088712 | 0.088712 | 0.0 | 0.94 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 68.5945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919591686223, Press = 0.194437186117241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8048.8783 -8048.8783 -8129.1599 -8129.1599 310.69774 310.69774 23605.488 23605.488 -164.11929 -164.11929 19000 -8048.8205 -8048.8205 -8129.5132 -8129.5132 312.28896 312.28896 23620.714 23620.714 -1577.2584 -1577.2584 Loop time of 9.54362 on 1 procs for 1000 steps with 2000 atoms Performance: 9.053 ns/day, 2.651 hours/ns, 104.782 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3686 | 9.3686 | 9.3686 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033001 | 0.033001 | 0.033001 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12925 | 0.12925 | 0.12925 | 0.0 | 1.35 Other | | 0.01275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136893 ave 136893 max 136893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136893 Ave neighs/atom = 68.4465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.963885651311, Press = -3.3294187751211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8048.8205 -8048.8205 -8129.5132 -8129.5132 312.28896 312.28896 23620.714 23620.714 -1577.2584 -1577.2584 20000 -8053.2378 -8053.2378 -8126.7042 -8126.7042 284.32268 284.32268 23661.158 23661.158 -5327.3271 -5327.3271 Loop time of 9.50456 on 1 procs for 1000 steps with 2000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.213 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3519 | 9.3519 | 9.3519 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052589 | 0.052589 | 0.052589 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087464 | 0.087464 | 0.087464 | 0.0 | 0.92 Other | | 0.01255 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136995 ave 136995 max 136995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136995 Ave neighs/atom = 68.4975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902671335459, Press = -0.706498909915445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8053.2378 -8053.2378 -8126.7042 -8126.7042 284.32268 284.32268 23661.158 23661.158 -5327.3271 -5327.3271 21000 -8048.4737 -8048.4737 -8122.8436 -8122.8436 287.81913 287.81913 23631.004 23631.004 -2654.7234 -2654.7234 Loop time of 9.79085 on 1 procs for 1000 steps with 2000 atoms Performance: 8.825 ns/day, 2.720 hours/ns, 102.136 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6539 | 9.6539 | 9.6539 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032766 | 0.032766 | 0.032766 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.087696 | 0.087696 | 0.087696 | 0.0 | 0.90 Other | | 0.01647 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136809 ave 136809 max 136809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136809 Ave neighs/atom = 68.4045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83998731717, Press = 3.87477214365198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8048.4737 -8048.4737 -8122.8436 -8122.8436 287.81913 287.81913 23631.004 23631.004 -2654.7234 -2654.7234 22000 -8051.9221 -8051.9221 -8125.2655 -8125.2655 283.84649 283.84649 23616.661 23616.661 -1382.5954 -1382.5954 Loop time of 8.7825 on 1 procs for 1000 steps with 2000 atoms Performance: 9.838 ns/day, 2.440 hours/ns, 113.863 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6511 | 8.6511 | 8.6511 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032618 | 0.032618 | 0.032618 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086333 | 0.086333 | 0.086333 | 0.0 | 0.98 Other | | 0.01242 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137136 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 68.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.89049542184, Press = 5.30754762851048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8051.9221 -8051.9221 -8125.2655 -8125.2655 283.84649 283.84649 23616.661 23616.661 -1382.5954 -1382.5954 23000 -8050.7182 -8050.7182 -8124.5471 -8124.5471 285.7257 285.7257 23594.831 23594.831 890.40623 890.40623 Loop time of 9.27474 on 1 procs for 1000 steps with 2000 atoms Performance: 9.316 ns/day, 2.576 hours/ns, 107.820 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1023 | 9.1023 | 9.1023 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12693 | 0.12693 | 0.12693 | 0.0 | 1.37 Other | | 0.01274 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137009 ave 137009 max 137009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137009 Ave neighs/atom = 68.5045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.700952675076, Press = 5.84553601418246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8050.7182 -8050.7182 -8124.5471 -8124.5471 285.7257 285.7257 23594.831 23594.831 890.40623 890.40623 24000 -8051.2801 -8051.2801 -8129.7766 -8129.7766 303.78987 303.78987 23587.259 23587.259 1581.081 1581.081 Loop time of 9.99835 on 1 procs for 1000 steps with 2000 atoms Performance: 8.641 ns/day, 2.777 hours/ns, 100.017 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8452 | 9.8452 | 9.8452 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033185 | 0.033185 | 0.033185 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10725 | 0.10725 | 0.10725 | 0.0 | 1.07 Other | | 0.01264 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.5585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.687194654863, Press = 3.16244131729675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8051.2801 -8051.2801 -8129.7766 -8129.7766 303.78987 303.78987 23587.259 23587.259 1581.081 1581.081 25000 -8049.2359 -8049.2359 -8124.6786 -8124.6786 291.97084 291.97084 23594.651 23594.651 945.01112 945.01112 Loop time of 9.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 9.574 ns/day, 2.507 hours/ns, 110.804 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8914 | 8.8914 | 8.8914 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032772 | 0.032772 | 0.032772 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088068 | 0.088068 | 0.088068 | 0.0 | 0.98 Other | | 0.01266 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136999 ave 136999 max 136999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136999 Ave neighs/atom = 68.4995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.645164387097, Press = 2.51525485996149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8049.2359 -8049.2359 -8124.6786 -8124.6786 291.97084 291.97084 23594.651 23594.651 945.01112 945.01112 26000 -8053.8026 -8053.8026 -8129.4663 -8129.4663 292.82623 292.82623 23597.951 23597.951 375.12588 375.12588 Loop time of 9.24077 on 1 procs for 1000 steps with 2000 atoms Performance: 9.350 ns/day, 2.567 hours/ns, 108.216 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1077 | 9.1077 | 9.1077 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032499 | 0.032499 | 0.032499 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.087241 | 0.087241 | 0.087241 | 0.0 | 0.94 Other | | 0.01329 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137025 ave 137025 max 137025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137025 Ave neighs/atom = 68.5125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.559194685246, Press = 1.17315961802392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8053.8026 -8053.8026 -8129.4663 -8129.4663 292.82623 292.82623 23597.951 23597.951 375.12588 375.12588 27000 -8049.5693 -8049.5693 -8124.8223 -8124.8223 291.23697 291.23697 23609.16 23609.16 -299.1583 -299.1583 Loop time of 10.4699 on 1 procs for 1000 steps with 2000 atoms Performance: 8.252 ns/day, 2.908 hours/ns, 95.512 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032737 | 0.032737 | 0.032737 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12914 | 0.12914 | 0.12914 | 0.0 | 1.23 Other | | 0.01327 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136948 ave 136948 max 136948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136948 Ave neighs/atom = 68.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.555784859576, Press = 1.88348840366511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8049.5693 -8049.5693 -8124.8223 -8124.8223 291.23697 291.23697 23609.16 23609.16 -299.1583 -299.1583 28000 -8053.5495 -8053.5495 -8123.9649 -8123.9649 272.51478 272.51478 23611.907 23611.907 -1082.7801 -1082.7801 Loop time of 9.24136 on 1 procs for 1000 steps with 2000 atoms Performance: 9.349 ns/day, 2.567 hours/ns, 108.209 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1074 | 9.1074 | 9.1074 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032936 | 0.032936 | 0.032936 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088261 | 0.088261 | 0.088261 | 0.0 | 0.96 Other | | 0.01278 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.433137201305, Press = 1.1693920751748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8053.5495 -8053.5495 -8123.9649 -8123.9649 272.51478 272.51478 23611.907 23611.907 -1082.7801 -1082.7801 29000 -8049.0429 -8049.0429 -8125.5768 -8125.5768 296.1939 296.1939 23625.478 23625.478 -2083.109 -2083.109 Loop time of 9.15745 on 1 procs for 1000 steps with 2000 atoms Performance: 9.435 ns/day, 2.544 hours/ns, 109.201 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0126 | 9.0126 | 9.0126 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.098932 | 0.098932 | 0.098932 | 0.0 | 1.08 Other | | 0.01321 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137118 ave 137118 max 137118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137118 Ave neighs/atom = 68.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.381761866262, Press = 2.53303532325618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8049.0429 -8049.0429 -8125.5768 -8125.5768 296.1939 296.1939 23625.478 23625.478 -2083.109 -2083.109 30000 -8053.9236 -8053.9236 -8125.0618 -8125.0618 275.31209 275.31209 23607.262 23607.262 -474.09832 -474.09832 Loop time of 10.0146 on 1 procs for 1000 steps with 2000 atoms Performance: 8.627 ns/day, 2.782 hours/ns, 99.854 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8475 | 9.8475 | 9.8475 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033667 | 0.033667 | 0.033667 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10037 | 0.10037 | 0.10037 | 0.0 | 1.00 Other | | 0.03309 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136989 ave 136989 max 136989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136989 Ave neighs/atom = 68.4945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.321319997484, Press = 3.99288125893329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8053.9236 -8053.9236 -8125.0618 -8125.0618 275.31209 275.31209 23607.262 23607.262 -474.09832 -474.09832 31000 -8051.7565 -8051.7565 -8126.7075 -8126.7075 290.06813 290.06813 23581.043 23581.043 1874.3409 1874.3409 Loop time of 11.4795 on 1 procs for 1000 steps with 2000 atoms Performance: 7.526 ns/day, 3.189 hours/ns, 87.112 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.348 | 11.348 | 11.348 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032516 | 0.032516 | 0.032516 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.086682 | 0.086682 | 0.086682 | 0.0 | 0.76 Other | | 0.0127 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 68.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.297599091096, Press = 4.73600744502793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8051.7565 -8051.7565 -8126.7075 -8126.7075 290.06813 290.06813 23581.043 23581.043 1874.3409 1874.3409 32000 -8052.5381 -8052.5381 -8125.4333 -8125.4333 282.11184 282.11184 23562.995 23562.995 3745.6185 3745.6185 Loop time of 9.51881 on 1 procs for 1000 steps with 2000 atoms Performance: 9.077 ns/day, 2.644 hours/ns, 105.055 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3847 | 9.3847 | 9.3847 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032901 | 0.032901 | 0.032901 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.088277 | 0.088277 | 0.088277 | 0.0 | 0.93 Other | | 0.01286 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 68.5575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.328093387807, Press = 2.62283169110534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8052.5381 -8052.5381 -8125.4333 -8125.4333 282.11184 282.11184 23562.995 23562.995 3745.6185 3745.6185 33000 -8051.7183 -8051.7183 -8126.4226 -8126.4226 289.11319 289.11319 23592.468 23592.468 918.97606 918.97606 Loop time of 9.25834 on 1 procs for 1000 steps with 2000 atoms Performance: 9.332 ns/day, 2.572 hours/ns, 108.011 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.125 | 9.125 | 9.125 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03273 | 0.03273 | 0.03273 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.088017 | 0.088017 | 0.088017 | 0.0 | 0.95 Other | | 0.01259 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.5585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.248922800193, Press = 1.05734607462712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8051.7183 -8051.7183 -8126.4226 -8126.4226 289.11319 289.11319 23592.468 23592.468 918.97606 918.97606 34000 -8049.9907 -8049.9907 -8123.5838 -8123.5838 284.81321 284.81321 23599.593 23599.593 434.20497 434.20497 Loop time of 9.04096 on 1 procs for 1000 steps with 2000 atoms Performance: 9.557 ns/day, 2.511 hours/ns, 110.608 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9077 | 8.9077 | 8.9077 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032765 | 0.032765 | 0.032765 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087654 | 0.087654 | 0.087654 | 0.0 | 0.97 Other | | 0.01278 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.254115674938, Press = 0.79160773313177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8049.9907 -8049.9907 -8123.5838 -8123.5838 284.81321 284.81321 23599.593 23599.593 434.20497 434.20497 35000 -8050.6882 -8050.6882 -8123.5289 -8123.5289 281.90089 281.90089 23610.601 23610.601 -609.60899 -609.60899 Loop time of 10.9684 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.171 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033336 | 0.033336 | 0.033336 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088262 | 0.088262 | 0.088262 | 0.0 | 0.80 Other | | 0.01279 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 68.5575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.283175327608, Press = 0.414712571291425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8050.6882 -8050.6882 -8123.5289 -8123.5289 281.90089 281.90089 23610.601 23610.601 -609.60899 -609.60899 36000 -8051.6412 -8051.6412 -8125.6715 -8125.6715 286.50487 286.50487 23628.476 23628.476 -2057.8709 -2057.8709 Loop time of 9.89489 on 1 procs for 1000 steps with 2000 atoms Performance: 8.732 ns/day, 2.749 hours/ns, 101.062 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7405 | 9.7405 | 9.7405 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032922 | 0.032922 | 0.032922 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 1.10 Other | | 0.01281 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 68.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.329164846493, Press = 0.715021421702065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8051.6412 -8051.6412 -8125.6715 -8125.6715 286.50487 286.50487 23628.476 23628.476 -2057.8709 -2057.8709 37000 -8044.5919 -8044.5919 -8124.0736 -8124.0736 307.60255 307.60255 23636.839 23636.839 -2765.3689 -2765.3689 Loop time of 9.64352 on 1 procs for 1000 steps with 2000 atoms Performance: 8.959 ns/day, 2.679 hours/ns, 103.697 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4904 | 9.4904 | 9.4904 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10742 | 0.10742 | 0.10742 | 0.0 | 1.11 Other | | 0.01271 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 68.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.393141089214, Press = 2.57978093219497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8044.5919 -8044.5919 -8124.0736 -8124.0736 307.60255 307.60255 23636.839 23636.839 -2765.3689 -2765.3689 38000 -8051.8001 -8051.8001 -8125.8929 -8125.8929 286.74658 286.74658 23605.955 23605.955 -65.585295 -65.585295 Loop time of 9.61832 on 1 procs for 1000 steps with 2000 atoms Performance: 8.983 ns/day, 2.672 hours/ns, 103.968 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4848 | 9.4848 | 9.4848 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033182 | 0.033182 | 0.033182 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087671 | 0.087671 | 0.087671 | 0.0 | 0.91 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.456063611966, Press = 3.34430777467369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8051.8001 -8051.8001 -8125.8929 -8125.8929 286.74658 286.74658 23605.955 23605.955 -65.585295 -65.585295 39000 -8046.6902 -8046.6902 -8123.6712 -8123.6712 297.92422 297.92422 23588.571 23588.571 1572.9771 1572.9771 Loop time of 9.38953 on 1 procs for 1000 steps with 2000 atoms Performance: 9.202 ns/day, 2.608 hours/ns, 106.502 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2561 | 9.2561 | 9.2561 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032913 | 0.032913 | 0.032913 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087808 | 0.087808 | 0.087808 | 0.0 | 0.94 Other | | 0.01263 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136978 ave 136978 max 136978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136978 Ave neighs/atom = 68.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.540636572745, Press = 2.37197464495421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8046.6902 -8046.6902 -8123.6712 -8123.6712 297.92422 297.92422 23588.571 23588.571 1572.9771 1572.9771 40000 -8049.6841 -8049.6841 -8124.4299 -8124.4299 289.27408 289.27408 23589.098 23589.098 1376.3537 1376.3537 Loop time of 9.99684 on 1 procs for 1000 steps with 2000 atoms Performance: 8.643 ns/day, 2.777 hours/ns, 100.032 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8642 | 9.8642 | 9.8642 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032923 | 0.032923 | 0.032923 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.08693 | 0.08693 | 0.08693 | 0.0 | 0.87 Other | | 0.01271 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 68.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.568145246135, Press = 1.0534486683276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8049.6841 -8049.6841 -8124.4299 -8124.4299 289.27408 289.27408 23589.098 23589.098 1376.3537 1376.3537 41000 -8053.6728 -8053.6728 -8126.3616 -8126.3616 281.31304 281.31304 23596.93 23596.93 543.98368 543.98368 Loop time of 9.06896 on 1 procs for 1000 steps with 2000 atoms Performance: 9.527 ns/day, 2.519 hours/ns, 110.266 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9255 | 8.9255 | 8.9255 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032937 | 0.032937 | 0.032937 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087592 | 0.087592 | 0.087592 | 0.0 | 0.97 Other | | 0.02288 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137134 ave 137134 max 137134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137134 Ave neighs/atom = 68.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.552860079604, Press = 0.654473686559045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8053.6728 -8053.6728 -8126.3616 -8126.3616 281.31304 281.31304 23596.93 23596.93 543.98368 543.98368 42000 -8049.3013 -8049.3013 -8125.5589 -8125.5589 295.12479 295.12479 23605.628 23605.628 -104.17089 -104.17089 Loop time of 8.62705 on 1 procs for 1000 steps with 2000 atoms Performance: 10.015 ns/day, 2.396 hours/ns, 115.914 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4943 | 8.4943 | 8.4943 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032804 | 0.032804 | 0.032804 | 0.0 | 0.38 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0871 | 0.0871 | 0.0871 | 0.0 | 1.01 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137024 ave 137024 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137024 Ave neighs/atom = 68.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.524340348971, Press = 0.674923588920305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8049.3013 -8049.3013 -8125.5589 -8125.5589 295.12479 295.12479 23605.628 23605.628 -104.17089 -104.17089 43000 -8052.9746 -8052.9746 -8128.0151 -8128.0151 290.41438 290.41438 23603.802 23603.802 4.3067634 4.3067634 Loop time of 8.53896 on 1 procs for 1000 steps with 2000 atoms Performance: 10.118 ns/day, 2.372 hours/ns, 117.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4061 | 8.4061 | 8.4061 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03289 | 0.03289 | 0.03289 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087303 | 0.087303 | 0.087303 | 0.0 | 1.02 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137077 ave 137077 max 137077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137077 Ave neighs/atom = 68.5385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.490024828485, Press = 0.848782819633167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8052.9746 -8052.9746 -8128.0151 -8128.0151 290.41438 290.41438 23603.802 23603.802 4.3067634 4.3067634 44000 -8048.4741 -8048.4741 -8123.2764 -8123.2764 289.49278 289.49278 23612.455 23612.455 -816.74477 -816.74477 Loop time of 8.65602 on 1 procs for 1000 steps with 2000 atoms Performance: 9.981 ns/day, 2.404 hours/ns, 115.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5225 | 8.5225 | 8.5225 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032931 | 0.032931 | 0.032931 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087672 | 0.087672 | 0.087672 | 0.0 | 1.01 Other | | 0.01286 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136999 ave 136999 max 136999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136999 Ave neighs/atom = 68.4995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.4980743872, Press = 0.592936319770167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8048.4741 -8048.4741 -8123.2764 -8123.2764 289.49278 289.49278 23612.455 23612.455 -816.74477 -816.74477 45000 -8054.1896 -8054.1896 -8129.6215 -8129.6215 291.92926 291.92926 23608.004 23608.004 -449.09872 -449.09872 Loop time of 8.55203 on 1 procs for 1000 steps with 2000 atoms Performance: 10.103 ns/day, 2.376 hours/ns, 116.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4192 | 8.4192 | 8.4192 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032445 | 0.032445 | 0.032445 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087538 | 0.087538 | 0.087538 | 0.0 | 1.02 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 68.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.472904615654, Press = 0.944983239868053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8054.1896 -8054.1896 -8129.6215 -8129.6215 291.92926 291.92926 23608.004 23608.004 -449.09872 -449.09872 46000 -8048.9957 -8048.9957 -8125.3287 -8125.3287 295.41675 295.41675 23608.011 23608.011 -327.6763 -327.6763 Loop time of 8.62636 on 1 procs for 1000 steps with 2000 atoms Performance: 10.016 ns/day, 2.396 hours/ns, 115.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4934 | 8.4934 | 8.4934 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032832 | 0.032832 | 0.032832 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087391 | 0.087391 | 0.087391 | 0.0 | 1.01 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.461171028083, Press = 1.32403955073585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8048.9957 -8048.9957 -8125.3287 -8125.3287 295.41675 295.41675 23608.011 23608.011 -327.6763 -327.6763 47000 -8052.5255 -8052.5255 -8125.5018 -8125.5018 282.42579 282.42579 23590.828 23590.828 1021.6471 1021.6471 Loop time of 8.61783 on 1 procs for 1000 steps with 2000 atoms Performance: 10.026 ns/day, 2.394 hours/ns, 116.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4849 | 8.4849 | 8.4849 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032678 | 0.032678 | 0.032678 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087341 | 0.087341 | 0.087341 | 0.0 | 1.01 Other | | 0.01284 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137046 ave 137046 max 137046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137046 Ave neighs/atom = 68.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.464681929238, Press = 1.80632543060795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8052.5255 -8052.5255 -8125.5018 -8125.5018 282.42579 282.42579 23590.828 23590.828 1021.6471 1021.6471 48000 -8049.1601 -8049.1601 -8123.3824 -8123.3824 287.24783 287.24783 23565.486 23565.486 3515.2876 3515.2876 Loop time of 8.66435 on 1 procs for 1000 steps with 2000 atoms Performance: 9.972 ns/day, 2.407 hours/ns, 115.415 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5315 | 8.5315 | 8.5315 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032587 | 0.032587 | 0.032587 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087563 | 0.087563 | 0.087563 | 0.0 | 1.01 Other | | 0.01265 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 68.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.477862676941, Press = 1.30805255205526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8049.1601 -8049.1601 -8123.3824 -8123.3824 287.24783 287.24783 23565.486 23565.486 3515.2876 3515.2876 49000 -8050.807 -8050.807 -8124.9832 -8124.9832 287.06952 287.06952 23568.87 23568.87 3135.07 3135.07 Loop time of 8.67815 on 1 procs for 1000 steps with 2000 atoms Performance: 9.956 ns/day, 2.411 hours/ns, 115.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5455 | 8.5455 | 8.5455 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032718 | 0.032718 | 0.032718 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087268 | 0.087268 | 0.087268 | 0.0 | 1.01 Other | | 0.01268 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 68.6165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.502759389511, Press = -0.0206856318311086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8050.807 -8050.807 -8124.9832 -8124.9832 287.06952 287.06952 23568.87 23568.87 3135.07 3135.07 50000 -8047.0784 -8047.0784 -8126.1925 -8126.1925 306.17964 306.17964 23600.119 23600.119 478.26358 478.26358 Loop time of 8.61411 on 1 procs for 1000 steps with 2000 atoms Performance: 10.030 ns/day, 2.393 hours/ns, 116.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.481 | 8.481 | 8.481 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032749 | 0.032749 | 0.032749 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087478 | 0.087478 | 0.087478 | 0.0 | 1.02 Other | | 0.01284 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137225 ave 137225 max 137225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137225 Ave neighs/atom = 68.6125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.559454709006, Press = -0.23130693418264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8047.0784 -8047.0784 -8126.1925 -8126.1925 306.17964 306.17964 23600.119 23600.119 478.26358 478.26358 51000 -8049.4687 -8049.4687 -8127.0788 -8127.0788 300.35906 300.35906 23609.749 23609.749 -479.14077 -479.14077 Loop time of 8.68241 on 1 procs for 1000 steps with 2000 atoms Performance: 9.951 ns/day, 2.412 hours/ns, 115.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5491 | 8.5491 | 8.5491 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.087752 | 0.087752 | 0.087752 | 0.0 | 1.01 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.5075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.556677464182, Press = 0.408554403134039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8049.4687 -8049.4687 -8127.0788 -8127.0788 300.35906 300.35906 23609.749 23609.749 -479.14077 -479.14077 52000 -8053.1855 -8053.1855 -8127.6842 -8127.6842 288.31751 288.31751 23608.381 23608.381 -469.62002 -469.62002 Loop time of 8.65755 on 1 procs for 1000 steps with 2000 atoms Performance: 9.980 ns/day, 2.405 hours/ns, 115.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.524 | 8.524 | 8.524 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032877 | 0.032877 | 0.032877 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087767 | 0.087767 | 0.087767 | 0.0 | 1.01 Other | | 0.01285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137017 ave 137017 max 137017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137017 Ave neighs/atom = 68.5085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.564685911066, Press = 0.391599398204185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8053.1855 -8053.1855 -8127.6842 -8127.6842 288.31751 288.31751 23608.381 23608.381 -469.62002 -469.62002 53000 -8049.7984 -8049.7984 -8125.413 -8125.413 292.63627 292.63627 23612.171 23612.171 -713.95359 -713.95359 Loop time of 8.46345 on 1 procs for 1000 steps with 2000 atoms Performance: 10.209 ns/day, 2.351 hours/ns, 118.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3309 | 8.3309 | 8.3309 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032637 | 0.032637 | 0.032637 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087259 | 0.087259 | 0.087259 | 0.0 | 1.03 Other | | 0.01262 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136952 ave 136952 max 136952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136952 Ave neighs/atom = 68.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.554248900409, Press = 0.643721516410451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8049.7984 -8049.7984 -8125.413 -8125.413 292.63627 292.63627 23612.171 23612.171 -713.95359 -713.95359 54000 -8052.6524 -8052.6524 -8125.0594 -8125.0594 280.22234 280.22234 23608.246 23608.246 -473.10323 -473.10323 Loop time of 8.61216 on 1 procs for 1000 steps with 2000 atoms Performance: 10.032 ns/day, 2.392 hours/ns, 116.115 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.48 | 8.48 | 8.48 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032501 | 0.032501 | 0.032501 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087011 | 0.087011 | 0.087011 | 0.0 | 1.01 Other | | 0.01265 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137002 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 68.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.502003171483, Press = 1.02407048330957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8052.6524 -8052.6524 -8125.0594 -8125.0594 280.22234 280.22234 23608.246 23608.246 -473.10323 -473.10323 55000 -8049.6607 -8049.6607 -8123.7528 -8123.7528 286.74416 286.74416 23593.592 23593.592 872.22109 872.22109 Loop time of 8.54351 on 1 procs for 1000 steps with 2000 atoms Performance: 10.113 ns/day, 2.373 hours/ns, 117.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4082 | 8.4082 | 8.4082 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033292 | 0.033292 | 0.033292 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.089263 | 0.089263 | 0.089263 | 0.0 | 1.04 Other | | 0.01269 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 68.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.475586655688, Press = 1.31852962850148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8049.6607 -8049.6607 -8123.7528 -8123.7528 286.74416 286.74416 23593.592 23593.592 872.22109 872.22109 56000 -8053.6058 -8053.6058 -8125.1815 -8125.1815 277.00532 277.00532 23571.413 23571.413 2873.6615 2873.6615 Loop time of 8.61128 on 1 procs for 1000 steps with 2000 atoms Performance: 10.033 ns/day, 2.392 hours/ns, 116.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4779 | 8.4779 | 8.4779 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032721 | 0.032721 | 0.032721 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087693 | 0.087693 | 0.087693 | 0.0 | 1.02 Other | | 0.0129 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137076 ave 137076 max 137076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137076 Ave neighs/atom = 68.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.475826963238, Press = 0.996087546417656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8053.6058 -8053.6058 -8125.1815 -8125.1815 277.00532 277.00532 23571.413 23571.413 2873.6615 2873.6615 57000 -8049.2147 -8049.2147 -8124.0273 -8124.0273 289.53246 289.53246 23566.667 23566.667 3456.9657 3456.9657 Loop time of 8.68124 on 1 procs for 1000 steps with 2000 atoms Performance: 9.952 ns/day, 2.411 hours/ns, 115.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5477 | 8.5477 | 8.5477 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032835 | 0.032835 | 0.032835 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.087869 | 0.087869 | 0.087869 | 0.0 | 1.01 Other | | 0.01278 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137178 ave 137178 max 137178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137178 Ave neighs/atom = 68.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.451239587944, Press = -0.123443590922385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8049.2147 -8049.2147 -8124.0273 -8124.0273 289.53246 289.53246 23566.667 23566.667 3456.9657 3456.9657 58000 -8050.6025 -8050.6025 -8127.6814 -8127.6814 298.30336 298.30336 23592.828 23592.828 1023.5557 1023.5557 Loop time of 8.67094 on 1 procs for 1000 steps with 2000 atoms Performance: 9.964 ns/day, 2.409 hours/ns, 115.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5384 | 8.5384 | 8.5384 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032452 | 0.032452 | 0.032452 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.087324 | 0.087324 | 0.087324 | 0.0 | 1.01 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137201 ave 137201 max 137201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137201 Ave neighs/atom = 68.6005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.459731703078, Press = -0.794719269565123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8050.6025 -8050.6025 -8127.6814 -8127.6814 298.30336 298.30336 23592.828 23592.828 1023.5557 1023.5557 59000 -8049.9375 -8049.9375 -8126.2835 -8126.2835 295.46702 295.46702 23610.885 23610.885 -655.57656 -655.57656 Loop time of 8.63768 on 1 procs for 1000 steps with 2000 atoms Performance: 10.003 ns/day, 2.399 hours/ns, 115.772 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5051 | 8.5051 | 8.5051 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087135 | 0.087135 | 0.087135 | 0.0 | 1.01 Other | | 0.01283 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 68.5265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.485139365459, Press = -0.207632928993803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8049.9375 -8049.9375 -8126.2835 -8126.2835 295.46702 295.46702 23610.885 23610.885 -655.57656 -655.57656 60000 -8052.4063 -8052.4063 -8127.7632 -8127.7632 291.63896 291.63896 23611.47 23611.47 -814.13004 -814.13004 Loop time of 8.69008 on 1 procs for 1000 steps with 2000 atoms Performance: 9.942 ns/day, 2.414 hours/ns, 115.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5571 | 8.5571 | 8.5571 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032913 | 0.032913 | 0.032913 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.087217 | 0.087217 | 0.087217 | 0.0 | 1.00 Other | | 0.01281 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136955 ave 136955 max 136955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136955 Ave neighs/atom = 68.4775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.489153970681, Press = 0.25460790385982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8052.4063 -8052.4063 -8127.7632 -8127.7632 291.63896 291.63896 23611.47 23611.47 -814.13004 -814.13004 61000 -8050.3791 -8050.3791 -8126.69 -8126.69 295.3311 295.3311 23611.637 23611.637 -724.60533 -724.60533 Loop time of 8.61193 on 1 procs for 1000 steps with 2000 atoms Performance: 10.033 ns/day, 2.392 hours/ns, 116.118 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4777 | 8.4777 | 8.4777 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03318 | 0.03318 | 0.03318 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088001 | 0.088001 | 0.088001 | 0.0 | 1.02 Other | | 0.01306 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 68.4825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.510476955881, Press = 0.56964298783271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8050.3791 -8050.3791 -8126.69 -8126.69 295.3311 295.3311 23611.637 23611.637 -724.60533 -724.60533 62000 -8050.0389 -8050.0389 -8125.0021 -8125.0021 290.11545 290.11545 23608.658 23608.658 -311.22633 -311.22633 Loop time of 8.57897 on 1 procs for 1000 steps with 2000 atoms Performance: 10.071 ns/day, 2.383 hours/ns, 116.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4407 | 8.4407 | 8.4407 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.090693 | 0.090693 | 0.090693 | 0.0 | 1.06 Other | | 0.01292 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136972 ave 136972 max 136972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136972 Ave neighs/atom = 68.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.479961535688, Press = 1.0553762170352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8050.0389 -8050.0389 -8125.0021 -8125.0021 290.11545 290.11545 23608.658 23608.658 -311.22633 -311.22633 63000 -8054.6365 -8054.6365 -8128.9594 -8128.9594 287.63734 287.63734 23583.826 23583.826 1592.9384 1592.9384 Loop time of 8.68898 on 1 procs for 1000 steps with 2000 atoms Performance: 9.944 ns/day, 2.414 hours/ns, 115.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5562 | 8.5562 | 8.5562 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03286 | 0.03286 | 0.03286 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087145 | 0.087145 | 0.087145 | 0.0 | 1.00 Other | | 0.0127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137087 ave 137087 max 137087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137087 Ave neighs/atom = 68.5435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.465450677666, Press = 1.46519538039839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8054.6365 -8054.6365 -8128.9594 -8128.9594 287.63734 287.63734 23583.826 23583.826 1592.9384 1592.9384 64000 -8049.2391 -8049.2391 -8123.9253 -8123.9253 289.04298 289.04298 23568.183 23568.183 3386.1405 3386.1405 Loop time of 8.57806 on 1 procs for 1000 steps with 2000 atoms Performance: 10.072 ns/day, 2.383 hours/ns, 116.577 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4456 | 8.4456 | 8.4456 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032638 | 0.032638 | 0.032638 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08699 | 0.08699 | 0.08699 | 0.0 | 1.01 Other | | 0.0128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137014 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 68.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.45546069198, Press = 0.797543896624794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8049.2391 -8049.2391 -8123.9253 -8123.9253 289.04298 289.04298 23568.183 23568.183 3386.1405 3386.1405 65000 -8050.5725 -8050.5725 -8125.7232 -8125.7232 290.84096 290.84096 23577.245 23577.245 2299.2367 2299.2367 Loop time of 8.64388 on 1 procs for 1000 steps with 2000 atoms Performance: 9.996 ns/day, 2.401 hours/ns, 115.689 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5108 | 8.5108 | 8.5108 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03274 | 0.03274 | 0.03274 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.087667 | 0.087667 | 0.087667 | 0.0 | 1.01 Other | | 0.01268 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 68.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.45173246569, Press = 0.0193096003000795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8050.5725 -8050.5725 -8125.7232 -8125.7232 290.84096 290.84096 23577.245 23577.245 2299.2367 2299.2367 66000 -8053.2798 -8053.2798 -8126.9493 -8126.9493 285.10826 285.10826 23599.683 23599.683 108.04721 108.04721 Loop time of 8.65243 on 1 procs for 1000 steps with 2000 atoms Performance: 9.986 ns/day, 2.403 hours/ns, 115.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5181 | 8.5181 | 8.5181 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088425 | 0.088425 | 0.088425 | 0.0 | 1.02 Other | | 0.01286 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137102 ave 137102 max 137102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137102 Ave neighs/atom = 68.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.444058108104, Press = -0.293887104205115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8053.2798 -8053.2798 -8126.9493 -8126.9493 285.10826 285.10826 23599.683 23599.683 108.04721 108.04721 67000 -8048.0704 -8048.0704 -8124.6071 -8124.6071 296.20472 296.20472 23608.89 23608.89 -283.1949 -283.1949 Loop time of 8.73513 on 1 procs for 1000 steps with 2000 atoms Performance: 9.891 ns/day, 2.426 hours/ns, 114.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6014 | 8.6014 | 8.6014 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033079 | 0.033079 | 0.033079 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088078 | 0.088078 | 0.088078 | 0.0 | 1.01 Other | | 0.01259 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137047 ave 137047 max 137047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137047 Ave neighs/atom = 68.5235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.449761975688, Press = 0.0479039027085911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8048.0704 -8048.0704 -8124.6071 -8124.6071 296.20472 296.20472 23608.89 23608.89 -283.1949 -283.1949 68000 -8049.95 -8049.95 -8124.9185 -8124.9185 290.13599 290.13599 23609.806 23609.806 -589.02224 -589.02224 Loop time of 8.54412 on 1 procs for 1000 steps with 2000 atoms Performance: 10.112 ns/day, 2.373 hours/ns, 117.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4122 | 8.4122 | 8.4122 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032514 | 0.032514 | 0.032514 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.086699 | 0.086699 | 0.086699 | 0.0 | 1.01 Other | | 0.01265 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 68.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.480785709443, Press = 0.251948597473859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8049.95 -8049.95 -8124.9185 -8124.9185 290.13599 290.13599 23609.806 23609.806 -589.02224 -589.02224 69000 -8051.4512 -8051.4512 -8127.5005 -8127.5005 294.31875 294.31875 23613.104 23613.104 -934.62601 -934.62601 Loop time of 8.57642 on 1 procs for 1000 steps with 2000 atoms Performance: 10.074 ns/day, 2.382 hours/ns, 116.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4438 | 8.4438 | 8.4438 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032906 | 0.032906 | 0.032906 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087106 | 0.087106 | 0.087106 | 0.0 | 1.02 Other | | 0.01258 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.533305312576, Press = 0.391041197464871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8051.4512 -8051.4512 -8127.5005 -8127.5005 294.31875 294.31875 23613.104 23613.104 -934.62601 -934.62601 70000 -8049.2101 -8049.2101 -8124.0474 -8124.0474 289.62811 289.62811 23612.647 23612.647 -760.65414 -760.65414 Loop time of 8.56517 on 1 procs for 1000 steps with 2000 atoms Performance: 10.087 ns/day, 2.379 hours/ns, 116.752 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4318 | 8.4318 | 8.4318 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032813 | 0.032813 | 0.032813 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087833 | 0.087833 | 0.087833 | 0.0 | 1.03 Other | | 0.01268 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136990 ave 136990 max 136990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136990 Ave neighs/atom = 68.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.548732240687, Press = 0.999157966931001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8049.2101 -8049.2101 -8124.0474 -8124.0474 289.62811 289.62811 23612.647 23612.647 -760.65414 -760.65414 71000 -8049.7652 -8049.7652 -8124.8027 -8124.8027 290.40296 290.40296 23586.639 23586.639 1601.746 1601.746 Loop time of 8.59997 on 1 procs for 1000 steps with 2000 atoms Performance: 10.047 ns/day, 2.389 hours/ns, 116.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4677 | 8.4677 | 8.4677 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032371 | 0.032371 | 0.032371 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087038 | 0.087038 | 0.087038 | 0.0 | 1.01 Other | | 0.01285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.558191632655, Press = 1.34868957560079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8049.7652 -8049.7652 -8124.8027 -8124.8027 290.40296 290.40296 23586.639 23586.639 1601.746 1601.746 72000 -8050.605 -8050.605 -8126.4223 -8126.4223 293.42091 293.42091 23562.674 23562.674 3626.5966 3626.5966 Loop time of 8.59115 on 1 procs for 1000 steps with 2000 atoms Performance: 10.057 ns/day, 2.386 hours/ns, 116.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.458 | 8.458 | 8.458 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032787 | 0.032787 | 0.032787 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08743 | 0.08743 | 0.08743 | 0.0 | 1.02 Other | | 0.01293 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137105 ave 137105 max 137105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137105 Ave neighs/atom = 68.5525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.577706273102, Press = 0.680859617617668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8050.605 -8050.605 -8126.4223 -8126.4223 293.42091 293.42091 23562.674 23562.674 3626.5966 3626.5966 73000 -8051.5802 -8051.5802 -8128.3428 -8128.3428 297.07944 297.07944 23581.179 23581.179 1880.9542 1880.9542 Loop time of 8.48025 on 1 procs for 1000 steps with 2000 atoms Performance: 10.188 ns/day, 2.356 hours/ns, 117.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3482 | 8.3482 | 8.3482 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032415 | 0.032415 | 0.032415 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.087004 | 0.087004 | 0.087004 | 0.0 | 1.03 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137202 ave 137202 max 137202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137202 Ave neighs/atom = 68.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.57231024784, Press = -0.0641960978937658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8051.5802 -8051.5802 -8128.3428 -8128.3428 297.07944 297.07944 23581.179 23581.179 1880.9542 1880.9542 74000 -8054.5565 -8054.5565 -8128.7756 -8128.7756 287.23584 287.23584 23592.992 23592.992 869.26045 869.26045 Loop time of 8.64845 on 1 procs for 1000 steps with 2000 atoms Performance: 9.990 ns/day, 2.402 hours/ns, 115.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.515 | 8.515 | 8.515 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032904 | 0.032904 | 0.032904 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.087903 | 0.087903 | 0.087903 | 0.0 | 1.02 Other | | 0.0126 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137122 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.575047505929, Press = -0.225232803285618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8054.5565 -8054.5565 -8128.7756 -8128.7756 287.23584 287.23584 23592.992 23592.992 869.26045 869.26045 75000 -8050.1047 -8050.1047 -8124.5061 -8124.5061 287.94126 287.94126 23608.927 23608.927 -550.67 -550.67 Loop time of 8.57216 on 1 procs for 1000 steps with 2000 atoms Performance: 10.079 ns/day, 2.381 hours/ns, 116.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4399 | 8.4399 | 8.4399 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032536 | 0.032536 | 0.032536 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086965 | 0.086965 | 0.086965 | 0.0 | 1.01 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137026 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.543770351169, Press = -0.0458681435596354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8050.1047 -8050.1047 -8124.5061 -8124.5061 287.94126 287.94126 23608.927 23608.927 -550.67 -550.67 76000 -8051.3489 -8051.3489 -8124.2528 -8124.2528 282.14572 282.14572 23613.731 23613.731 -853.22073 -853.22073 Loop time of 8.61776 on 1 procs for 1000 steps with 2000 atoms Performance: 10.026 ns/day, 2.394 hours/ns, 116.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4848 | 8.4848 | 8.4848 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032706 | 0.032706 | 0.032706 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08753 | 0.08753 | 0.08753 | 0.0 | 1.02 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137127 ave 137127 max 137127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137127 Ave neighs/atom = 68.5635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.560389843751, Press = 0.0128575881773792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8051.3489 -8051.3489 -8124.2528 -8124.2528 282.14572 282.14572 23613.731 23613.731 -853.22073 -853.22073 77000 -8047.7837 -8047.7837 -8125.8201 -8125.8201 302.0092 302.0092 23631.281 23631.281 -2251.9536 -2251.9536 Loop time of 8.68939 on 1 procs for 1000 steps with 2000 atoms Performance: 9.943 ns/day, 2.414 hours/ns, 115.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5558 | 8.5558 | 8.5558 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032822 | 0.032822 | 0.032822 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087926 | 0.087926 | 0.087926 | 0.0 | 1.01 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137012 ave 137012 max 137012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137012 Ave neighs/atom = 68.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592749802809, Press = 0.556261217470348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8047.7837 -8047.7837 -8125.8201 -8125.8201 302.0092 302.0092 23631.281 23631.281 -2251.9536 -2251.9536 78000 -8052.3911 -8052.3911 -8128.2334 -8128.2334 293.51757 293.51757 23615.942 23615.942 -1157.294 -1157.294 Loop time of 8.55991 on 1 procs for 1000 steps with 2000 atoms Performance: 10.094 ns/day, 2.378 hours/ns, 116.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4253 | 8.4253 | 8.4253 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032532 | 0.032532 | 0.032532 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.089334 | 0.089334 | 0.089334 | 0.0 | 1.04 Other | | 0.01275 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 68.4605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.602097988085, Press = 1.42813066289929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8052.3911 -8052.3911 -8128.2334 -8128.2334 293.51757 293.51757 23615.942 23615.942 -1157.294 -1157.294 79000 -8050.5983 -8050.5983 -8126.8165 -8126.8165 294.97213 294.97213 23586.079 23586.079 1573.1551 1573.1551 Loop time of 8.67364 on 1 procs for 1000 steps with 2000 atoms Performance: 9.961 ns/day, 2.409 hours/ns, 115.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5404 | 8.5404 | 8.5404 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032737 | 0.032737 | 0.032737 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087658 | 0.087658 | 0.087658 | 0.0 | 1.01 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.59582230381, Press = 1.06840030022173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8050.5983 -8050.5983 -8126.8165 -8126.8165 294.97213 294.97213 23586.079 23586.079 1573.1551 1573.1551 80000 -8051.2931 -8051.2931 -8127.4918 -8127.4918 294.89674 294.89674 23586.459 23586.459 1528.1817 1528.1817 Loop time of 8.64411 on 1 procs for 1000 steps with 2000 atoms Performance: 9.995 ns/day, 2.401 hours/ns, 115.686 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5111 | 8.5111 | 8.5111 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032915 | 0.032915 | 0.032915 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087359 | 0.087359 | 0.087359 | 0.0 | 1.01 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137001 ave 137001 max 137001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137001 Ave neighs/atom = 68.5005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.586498169336, Press = 0.410467350357461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8051.2931 -8051.2931 -8127.4918 -8127.4918 294.89674 294.89674 23586.459 23586.459 1528.1817 1528.1817 81000 -8048.9863 -8048.9863 -8125.1479 -8125.1479 294.75331 294.75331 23594.842 23594.842 936.61165 936.61165 Loop time of 8.69827 on 1 procs for 1000 steps with 2000 atoms Performance: 9.933 ns/day, 2.416 hours/ns, 114.965 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5652 | 8.5652 | 8.5652 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.087582 | 0.087582 | 0.087582 | 0.0 | 1.01 Other | | 0.01273 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137073 ave 137073 max 137073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137073 Ave neighs/atom = 68.5365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.560725428106, Press = 0.124910203254678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8048.9863 -8048.9863 -8125.1479 -8125.1479 294.75331 294.75331 23594.842 23594.842 936.61165 936.61165 82000 -8051.6208 -8051.6208 -8126.5339 -8126.5339 289.92133 289.92133 23596.448 23596.448 671.61987 671.61987 Loop time of 8.6595 on 1 procs for 1000 steps with 2000 atoms Performance: 9.977 ns/day, 2.405 hours/ns, 115.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5274 | 8.5274 | 8.5274 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032565 | 0.032565 | 0.032565 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086805 | 0.086805 | 0.086805 | 0.0 | 1.00 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137079 ave 137079 max 137079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137079 Ave neighs/atom = 68.5395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.55640334112, Press = -0.23777984456193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8051.6208 -8051.6208 -8126.5339 -8126.5339 289.92133 289.92133 23596.448 23596.448 671.61987 671.61987 83000 -8050.2724 -8050.2724 -8123.8644 -8123.8644 284.80839 284.80839 23627.642 23627.642 -2086.0807 -2086.0807 Loop time of 8.75361 on 1 procs for 1000 steps with 2000 atoms Performance: 9.870 ns/day, 2.432 hours/ns, 114.239 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6203 | 8.6203 | 8.6203 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033077 | 0.033077 | 0.033077 | 0.0 | 0.38 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.08735 | 0.08735 | 0.08735 | 0.0 | 1.00 Other | | 0.01286 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137000 ave 137000 max 137000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137000 Ave neighs/atom = 68.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.598049428254, Press = -1.22732251704287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8050.2724 -8050.2724 -8123.8644 -8123.8644 284.80839 284.80839 23627.642 23627.642 -2086.0807 -2086.0807 84000 -8046.3811 -8046.3811 -8124.5726 -8124.5726 302.6089 302.6089 23644.774 23644.774 -3516.2075 -3516.2075 Loop time of 8.66575 on 1 procs for 1000 steps with 2000 atoms Performance: 9.970 ns/day, 2.407 hours/ns, 115.397 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5332 | 8.5332 | 8.5332 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087509 | 0.087509 | 0.087509 | 0.0 | 1.01 Other | | 0.01265 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.624212508273, Press = -0.221151510902187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8046.3811 -8046.3811 -8124.5726 -8124.5726 302.6089 302.6089 23644.774 23644.774 -3516.2075 -3516.2075 85000 -8051.8034 -8051.8034 -8126.0577 -8126.0577 287.37186 287.37186 23624.82 23624.82 -1822.4632 -1822.4632 Loop time of 8.14208 on 1 procs for 1000 steps with 2000 atoms Performance: 10.612 ns/day, 2.262 hours/ns, 122.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0148 | 8.0148 | 8.0148 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03119 | 0.03119 | 0.03119 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.083805 | 0.083805 | 0.083805 | 0.0 | 1.03 Other | | 0.01225 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.652629389085, Press = 0.339057490285381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8051.8034 -8051.8034 -8126.0577 -8126.0577 287.37186 287.37186 23624.82 23624.82 -1822.4632 -1822.4632 86000 -8049.4071 -8049.4071 -8124.2954 -8124.2954 289.82539 289.82539 23612.632 23612.632 -745.92179 -745.92179 Loop time of 8.32682 on 1 procs for 1000 steps with 2000 atoms Performance: 10.376 ns/day, 2.313 hours/ns, 120.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1975 | 8.1975 | 8.1975 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031546 | 0.031546 | 0.031546 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085307 | 0.085307 | 0.085307 | 0.0 | 1.02 Other | | 0.01245 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.674933561016, Press = 0.559022195151032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8049.4071 -8049.4071 -8124.2954 -8124.2954 289.82539 289.82539 23612.632 23612.632 -745.92179 -745.92179 87000 -8049.8468 -8049.8468 -8126.1943 -8126.1943 295.47296 295.47296 23594.959 23594.959 718.32125 718.32125 Loop time of 8.24119 on 1 procs for 1000 steps with 2000 atoms Performance: 10.484 ns/day, 2.289 hours/ns, 121.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1131 | 8.1131 | 8.1131 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031534 | 0.031534 | 0.031534 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084137 | 0.084137 | 0.084137 | 0.0 | 1.02 Other | | 0.01235 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137049 ave 137049 max 137049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137049 Ave neighs/atom = 68.5245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.693300327346, Press = 0.69494173219872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8049.8468 -8049.8468 -8126.1943 -8126.1943 295.47296 295.47296 23594.959 23594.959 718.32125 718.32125 88000 -8050.254 -8050.254 -8125.8671 -8125.8671 292.63084 292.63084 23568.435 23568.435 3143.3638 3143.3638 Loop time of 8.41798 on 1 procs for 1000 steps with 2000 atoms Performance: 10.264 ns/day, 2.338 hours/ns, 118.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2868 | 8.2868 | 8.2868 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032366 | 0.032366 | 0.032366 | 0.0 | 0.38 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.086081 | 0.086081 | 0.086081 | 0.0 | 1.02 Other | | 0.01271 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.728971093069, Press = 0.610886518363775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8050.254 -8050.254 -8125.8671 -8125.8671 292.63084 292.63084 23568.435 23568.435 3143.3638 3143.3638 89000 -8052.7531 -8052.7531 -8128.2272 -8128.2272 292.09248 292.09248 23551.873 23551.873 4569.6983 4569.6983 Loop time of 8.26623 on 1 procs for 1000 steps with 2000 atoms Performance: 10.452 ns/day, 2.296 hours/ns, 120.974 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1376 | 8.1376 | 8.1376 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031612 | 0.031612 | 0.031612 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084641 | 0.084641 | 0.084641 | 0.0 | 1.02 Other | | 0.01232 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137241 ave 137241 max 137241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137241 Ave neighs/atom = 68.6205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.72010449085, Press = -0.124086466692918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8052.7531 -8052.7531 -8128.2272 -8128.2272 292.09248 292.09248 23551.873 23551.873 4569.6983 4569.6983 90000 -8051.1361 -8051.1361 -8127.9277 -8127.9277 297.19158 297.19158 23596.629 23596.629 581.06989 581.06989 Loop time of 8.3129 on 1 procs for 1000 steps with 2000 atoms Performance: 10.393 ns/day, 2.309 hours/ns, 120.295 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1828 | 8.1828 | 8.1828 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031837 | 0.031837 | 0.031837 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085711 | 0.085711 | 0.085711 | 0.0 | 1.03 Other | | 0.01255 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137143 ave 137143 max 137143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137143 Ave neighs/atom = 68.5715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.726660585298, Press = -0.42312931501413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8051.1361 -8051.1361 -8127.9277 -8127.9277 297.19158 297.19158 23596.629 23596.629 581.06989 581.06989 91000 -8046.7805 -8046.7805 -8124.8412 -8124.8412 302.10288 302.10288 23611.756 23611.756 -572.31623 -572.31623 Loop time of 8.28569 on 1 procs for 1000 steps with 2000 atoms Performance: 10.428 ns/day, 2.302 hours/ns, 120.690 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1561 | 8.1561 | 8.1561 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031577 | 0.031577 | 0.031577 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.085434 | 0.085434 | 0.085434 | 0.0 | 1.03 Other | | 0.01253 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136974 ave 136974 max 136974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136974 Ave neighs/atom = 68.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.744130177274, Press = -0.17522730897157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8046.7805 -8046.7805 -8124.8412 -8124.8412 302.10288 302.10288 23611.756 23611.756 -572.31623 -572.31623 92000 -8051.227 -8051.227 -8125.1378 -8125.1378 286.04241 286.04241 23622.211 23622.211 -1775.8326 -1775.8326 Loop time of 8.43705 on 1 procs for 1000 steps with 2000 atoms Performance: 10.241 ns/day, 2.344 hours/ns, 118.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3072 | 8.3072 | 8.3072 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085802 | 0.085802 | 0.085802 | 0.0 | 1.02 Other | | 0.01232 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 68.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76979752419, Press = -0.0990539803194391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8051.227 -8051.227 -8125.1378 -8125.1378 286.04241 286.04241 23622.211 23622.211 -1775.8326 -1775.8326 93000 -8047.6755 -8047.6755 -8123.507 -8123.507 293.47565 293.47565 23642.914 23642.914 -3434.3707 -3434.3707 Loop time of 8.30738 on 1 procs for 1000 steps with 2000 atoms Performance: 10.400 ns/day, 2.308 hours/ns, 120.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1779 | 8.1779 | 8.1779 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.085394 | 0.085394 | 0.085394 | 0.0 | 1.03 Other | | 0.01245 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 68.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.802675227111, Press = 0.247862976460022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8047.6755 -8047.6755 -8123.507 -8123.507 293.47565 293.47565 23642.914 23642.914 -3434.3707 -3434.3707 94000 -8048.2528 -8048.2528 -8125.1019 -8125.1019 297.41414 297.41414 23633.56 23633.56 -2421.7138 -2421.7138 Loop time of 8.28346 on 1 procs for 1000 steps with 2000 atoms Performance: 10.430 ns/day, 2.301 hours/ns, 120.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1543 | 8.1543 | 8.1543 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031653 | 0.031653 | 0.031653 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085068 | 0.085068 | 0.085068 | 0.0 | 1.03 Other | | 0.01244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136980 ave 136980 max 136980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136980 Ave neighs/atom = 68.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.815345904396, Press = 1.63294991674222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8048.2528 -8048.2528 -8125.1019 -8125.1019 297.41414 297.41414 23633.56 23633.56 -2421.7138 -2421.7138 95000 -8051.6295 -8051.6295 -8125.23 -8125.23 284.8414 284.8414 23593.441 23593.441 718.91793 718.91793 Loop time of 8.35883 on 1 procs for 1000 steps with 2000 atoms Performance: 10.336 ns/day, 2.322 hours/ns, 119.634 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.229 | 8.229 | 8.229 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031773 | 0.031773 | 0.031773 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.085471 | 0.085471 | 0.085471 | 0.0 | 1.02 Other | | 0.01258 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136955 ave 136955 max 136955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136955 Ave neighs/atom = 68.4775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805263346577, Press = 1.10682732130697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8051.6295 -8051.6295 -8125.23 -8125.23 284.8414 284.8414 23593.441 23593.441 718.91793 718.91793 96000 -8049.8045 -8049.8045 -8127.3654 -8127.3654 300.16895 300.16895 23580.643 23580.643 2009.8787 2009.8787 Loop time of 8.42192 on 1 procs for 1000 steps with 2000 atoms Performance: 10.259 ns/day, 2.339 hours/ns, 118.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2917 | 8.2917 | 8.2917 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032129 | 0.032129 | 0.032129 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085671 | 0.085671 | 0.085671 | 0.0 | 1.02 Other | | 0.01242 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137070 ave 137070 max 137070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137070 Ave neighs/atom = 68.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.791304723543, Press = 0.606148324406627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8049.8045 -8049.8045 -8127.3654 -8127.3654 300.16895 300.16895 23580.643 23580.643 2009.8787 2009.8787 97000 -8055.4846 -8055.4846 -8130.214 -8130.214 289.21018 289.21018 23576.557 23576.557 2168.5782 2168.5782 Loop time of 8.29882 on 1 procs for 1000 steps with 2000 atoms Performance: 10.411 ns/day, 2.305 hours/ns, 120.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.168 | 8.168 | 8.168 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086101 | 0.086101 | 0.086101 | 0.0 | 1.04 Other | | 0.01267 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137184 ave 137184 max 137184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137184 Ave neighs/atom = 68.592 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.771784387066, Press = 0.252098030616891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8055.4846 -8055.4846 -8130.214 -8130.214 289.21018 289.21018 23576.557 23576.557 2168.5782 2168.5782 98000 -8049.3516 -8049.3516 -8126.3124 -8126.3124 297.84626 297.84626 23594.653 23594.653 699.65802 699.65802 Loop time of 8.33897 on 1 procs for 1000 steps with 2000 atoms Performance: 10.361 ns/day, 2.316 hours/ns, 119.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2091 | 8.2091 | 8.2091 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08498 | 0.08498 | 0.08498 | 0.0 | 1.02 Other | | 0.01244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 68.5095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.765886925494, Press = -0.214398563682606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8049.3516 -8049.3516 -8126.3124 -8126.3124 297.84626 297.84626 23594.653 23594.653 699.65802 699.65802 99000 -8052.9415 -8052.9415 -8128.8969 -8128.8969 293.95525 293.95525 23615.459 23615.459 -1284.1334 -1284.1334 Loop time of 8.21107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.522 ns/day, 2.281 hours/ns, 121.787 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0828 | 8.0828 | 8.0828 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031507 | 0.031507 | 0.031507 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084307 | 0.084307 | 0.084307 | 0.0 | 1.03 Other | | 0.01243 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137085 ave 137085 max 137085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137085 Ave neighs/atom = 68.5425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.747535127753, Press = -0.388512052141878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8052.9415 -8052.9415 -8128.8969 -8128.8969 293.95525 293.95525 23615.459 23615.459 -1284.1334 -1284.1334 100000 -8051.2384 -8051.2384 -8126.3143 -8126.3143 290.55126 290.55126 23651.808 23651.808 -4457.7965 -4457.7965 Loop time of 8.20546 on 1 procs for 1000 steps with 2000 atoms Performance: 10.530 ns/day, 2.279 hours/ns, 121.870 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0778 | 8.0778 | 8.0778 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031306 | 0.031306 | 0.031306 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.083974 | 0.083974 | 0.083974 | 0.0 | 1.02 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 68.4605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.762399011398, Press = -0.314375574782121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8051.2384 -8051.2384 -8126.3143 -8126.3143 290.55126 290.55126 23651.808 23651.808 -4457.7965 -4457.7965 101000 -8046.8958 -8046.8958 -8124.0505 -8124.0505 298.59664 298.59664 23637.574 23637.574 -2889.05 -2889.05 Loop time of 8.23014 on 1 procs for 1000 steps with 2000 atoms Performance: 10.498 ns/day, 2.286 hours/ns, 121.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1012 | 8.1012 | 8.1012 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0848 | 0.0848 | 0.0848 | 0.0 | 1.03 Other | | 0.01242 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136866 ave 136866 max 136866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136866 Ave neighs/atom = 68.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.78874941333, Press = 0.556160082219229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8046.8958 -8046.8958 -8124.0505 -8124.0505 298.59664 298.59664 23637.574 23637.574 -2889.05 -2889.05 102000 -8051.7722 -8051.7722 -8128.0118 -8128.0118 295.05494 295.05494 23608.709 23608.709 -565.92306 -565.92306 Loop time of 8.45934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.214 ns/day, 2.350 hours/ns, 118.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3282 | 8.3282 | 8.3282 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.086346 | 0.086346 | 0.086346 | 0.0 | 1.02 Other | | 0.01262 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 68.4925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.809340878055, Press = 0.719819060258106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8051.7722 -8051.7722 -8128.0118 -8128.0118 295.05494 295.05494 23608.709 23608.709 -565.92306 -565.92306 103000 -8048.9243 -8048.9243 -8124.1837 -8124.1837 291.26149 291.26149 23594.972 23594.972 875.88074 875.88074 Loop time of 8.35001 on 1 procs for 1000 steps with 2000 atoms Performance: 10.347 ns/day, 2.319 hours/ns, 119.760 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2207 | 8.2207 | 8.2207 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031794 | 0.031794 | 0.031794 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084948 | 0.084948 | 0.084948 | 0.0 | 1.02 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137009 ave 137009 max 137009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137009 Ave neighs/atom = 68.5045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831932356056, Press = 0.671083209723349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8048.9243 -8048.9243 -8124.1837 -8124.1837 291.26149 291.26149 23594.972 23594.972 875.88074 875.88074 104000 -8049.878 -8049.878 -8125.9321 -8125.9321 294.33716 294.33716 23581.621 23581.621 1949.0005 1949.0005 Loop time of 8.09369 on 1 procs for 1000 steps with 2000 atoms Performance: 10.675 ns/day, 2.248 hours/ns, 123.553 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9664 | 7.9664 | 7.9664 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083814 | 0.083814 | 0.083814 | 0.0 | 1.04 Other | | 0.01214 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 68.5535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816326646516, Press = 0.573155339849387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8049.878 -8049.878 -8125.9321 -8125.9321 294.33716 294.33716 23581.621 23581.621 1949.0005 1949.0005 105000 -8054.1625 -8054.1625 -8128.313 -8128.313 286.97013 286.97013 23564.216 23564.216 3416.7563 3416.7563 Loop time of 8.1639 on 1 procs for 1000 steps with 2000 atoms Performance: 10.583 ns/day, 2.268 hours/ns, 122.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0361 | 8.0361 | 8.0361 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031461 | 0.031461 | 0.031461 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.08404 | 0.08404 | 0.08404 | 0.0 | 1.03 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137151 ave 137151 max 137151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137151 Ave neighs/atom = 68.5755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800056814682, Press = 0.15951562795286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8054.1625 -8054.1625 -8128.313 -8128.313 286.97013 286.97013 23564.216 23564.216 3416.7563 3416.7563 106000 -8050.151 -8050.151 -8125.2503 -8125.2503 290.64203 290.64203 23575.191 23575.191 2459.0299 2459.0299 Loop time of 8.26686 on 1 procs for 1000 steps with 2000 atoms Performance: 10.451 ns/day, 2.296 hours/ns, 120.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1376 | 8.1376 | 8.1376 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031626 | 0.031626 | 0.031626 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.08533 | 0.08533 | 0.08533 | 0.0 | 1.03 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.798547028336, Press = -0.898746534807335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8050.151 -8050.151 -8125.2503 -8125.2503 290.64203 290.64203 23575.191 23575.191 2459.0299 2459.0299 107000 -8051.8954 -8051.8954 -8125.9842 -8125.9842 286.73109 286.73109 23614.135 23614.135 -1023.4352 -1023.4352 Loop time of 8.38155 on 1 procs for 1000 steps with 2000 atoms Performance: 10.308 ns/day, 2.328 hours/ns, 119.310 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2508 | 8.2508 | 8.2508 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032105 | 0.032105 | 0.032105 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086063 | 0.086063 | 0.086063 | 0.0 | 1.03 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 68.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.794928526196, Press = -0.12554515031452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8051.8954 -8051.8954 -8125.9842 -8125.9842 286.73109 286.73109 23614.135 23614.135 -1023.4352 -1023.4352 108000 -8049.319 -8049.319 -8126.3286 -8126.3286 298.03519 298.03519 23616.852 23616.852 -1106.1782 -1106.1782 Loop time of 8.32042 on 1 procs for 1000 steps with 2000 atoms Performance: 10.384 ns/day, 2.311 hours/ns, 120.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1904 | 8.1904 | 8.1904 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031499 | 0.031499 | 0.031499 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086109 | 0.086109 | 0.086109 | 0.0 | 1.03 Other | | 0.01238 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823414531637, Press = 0.10861327721086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8049.319 -8049.319 -8126.3286 -8126.3286 298.03519 298.03519 23616.852 23616.852 -1106.1782 -1106.1782 109000 -8049.6195 -8049.6195 -8127.0592 -8127.0592 299.69944 299.69944 23621.59 23621.59 -1598.621 -1598.621 Loop time of 8.32586 on 1 procs for 1000 steps with 2000 atoms Performance: 10.377 ns/day, 2.313 hours/ns, 120.108 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1968 | 8.1968 | 8.1968 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031534 | 0.031534 | 0.031534 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085174 | 0.085174 | 0.085174 | 0.0 | 1.02 Other | | 0.01233 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 68.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841420626514, Press = 0.437300232931906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8049.6195 -8049.6195 -8127.0592 -8127.0592 299.69944 299.69944 23621.59 23621.59 -1598.621 -1598.621 110000 -8053.8555 -8053.8555 -8127.3946 -8127.3946 284.60387 284.60387 23618.145 23618.145 -1484.7338 -1484.7338 Loop time of 8.33902 on 1 procs for 1000 steps with 2000 atoms Performance: 10.361 ns/day, 2.316 hours/ns, 119.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2084 | 8.2084 | 8.2084 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031928 | 0.031928 | 0.031928 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086047 | 0.086047 | 0.086047 | 0.0 | 1.03 Other | | 0.01263 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8470176941, Press = 0.827583346089354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8053.8555 -8053.8555 -8127.3946 -8127.3946 284.60387 284.60387 23618.145 23618.145 -1484.7338 -1484.7338 111000 -8049.4597 -8049.4597 -8125.2861 -8125.2861 293.45592 293.45592 23587.199 23587.199 1532.3532 1532.3532 Loop time of 8.07162 on 1 procs for 1000 steps with 2000 atoms Performance: 10.704 ns/day, 2.242 hours/ns, 123.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9449 | 7.9449 | 7.9449 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030964 | 0.030964 | 0.030964 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083591 | 0.083591 | 0.083591 | 0.0 | 1.04 Other | | 0.0121 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136978 ave 136978 max 136978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136978 Ave neighs/atom = 68.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840912808623, Press = 1.41422103969282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8049.4597 -8049.4597 -8125.2861 -8125.2861 293.45592 293.45592 23587.199 23587.199 1532.3532 1532.3532 112000 -8050.9714 -8050.9714 -8125.7148 -8125.7148 289.26465 289.26465 23571.035 23571.035 2913.3306 2913.3306 Loop time of 8.29311 on 1 procs for 1000 steps with 2000 atoms Performance: 10.418 ns/day, 2.304 hours/ns, 120.582 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1637 | 8.1637 | 8.1637 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031803 | 0.031803 | 0.031803 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085224 | 0.085224 | 0.085224 | 0.0 | 1.03 Other | | 0.01238 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137135 ave 137135 max 137135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137135 Ave neighs/atom = 68.5675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.862710702998, Press = 0.719289382498414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8050.9714 -8050.9714 -8125.7148 -8125.7148 289.26465 289.26465 23571.035 23571.035 2913.3306 2913.3306 113000 -8048.6833 -8048.6833 -8125.1607 -8125.1607 295.97564 295.97564 23585.915 23585.915 1723.9654 1723.9654 Loop time of 8.23964 on 1 procs for 1000 steps with 2000 atoms Performance: 10.486 ns/day, 2.289 hours/ns, 121.365 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.111 | 8.111 | 8.111 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031454 | 0.031454 | 0.031454 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084836 | 0.084836 | 0.084836 | 0.0 | 1.03 Other | | 0.01234 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137156 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 68.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.87547790945, Press = 0.273879834726362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8048.6833 -8048.6833 -8125.1607 -8125.1607 295.97564 295.97564 23585.915 23585.915 1723.9654 1723.9654 114000 -8053.3828 -8053.3828 -8127.9671 -8127.9671 288.64894 288.64894 23599.861 23599.861 271.31976 271.31976 Loop time of 8.29206 on 1 procs for 1000 steps with 2000 atoms Performance: 10.420 ns/day, 2.303 hours/ns, 120.597 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1626 | 8.1626 | 8.1626 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031651 | 0.031651 | 0.031651 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085545 | 0.085545 | 0.085545 | 0.0 | 1.03 Other | | 0.01221 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137095 ave 137095 max 137095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137095 Ave neighs/atom = 68.5475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.87495403387, Press = 0.0581076074705912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8053.3828 -8053.3828 -8127.9671 -8127.9671 288.64894 288.64894 23599.861 23599.861 271.31976 271.31976 115000 -8049.4131 -8049.4131 -8124.7414 -8124.7414 291.52833 291.52833 23621.081 23621.081 -1392.4446 -1392.4446 Loop time of 8.28645 on 1 procs for 1000 steps with 2000 atoms Performance: 10.427 ns/day, 2.302 hours/ns, 120.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1579 | 8.1579 | 8.1579 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031709 | 0.031709 | 0.031709 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084457 | 0.084457 | 0.084457 | 0.0 | 1.02 Other | | 0.01236 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136991 ave 136991 max 136991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136991 Ave neighs/atom = 68.4955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857345461117, Press = -0.0146611284062382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8049.4131 -8049.4131 -8124.7414 -8124.7414 291.52833 291.52833 23621.081 23621.081 -1392.4446 -1392.4446 116000 -8050.2569 -8050.2569 -8126.4669 -8126.4669 294.94069 294.94069 23645.026 23645.026 -3606.6327 -3606.6327 Loop time of 8.24956 on 1 procs for 1000 steps with 2000 atoms Performance: 10.473 ns/day, 2.292 hours/ns, 121.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.121 | 8.121 | 8.121 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084842 | 0.084842 | 0.084842 | 0.0 | 1.03 Other | | 0.01227 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136991 ave 136991 max 136991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136991 Ave neighs/atom = 68.4955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85320812754, Press = 0.212991393129436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8050.2569 -8050.2569 -8126.4669 -8126.4669 294.94069 294.94069 23645.026 23645.026 -3606.6327 -3606.6327 117000 -8048.2848 -8048.2848 -8125.2899 -8125.2899 298.01736 298.01736 23641.938 23641.938 -3236.0041 -3236.0041 Loop time of 8.46651 on 1 procs for 1000 steps with 2000 atoms Performance: 10.205 ns/day, 2.352 hours/ns, 118.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3367 | 8.3367 | 8.3367 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03181 | 0.03181 | 0.03181 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085457 | 0.085457 | 0.085457 | 0.0 | 1.01 Other | | 0.01249 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136816 ave 136816 max 136816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136816 Ave neighs/atom = 68.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875856302312, Press = 0.899948385296054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8048.2848 -8048.2848 -8125.2899 -8125.2899 298.01736 298.01736 23641.938 23641.938 -3236.0041 -3236.0041 118000 -8050.6786 -8050.6786 -8125.9927 -8125.9927 291.47306 291.47306 23603.007 23603.007 94.449386 94.449386 Loop time of 8.29934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.410 ns/day, 2.305 hours/ns, 120.492 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1706 | 8.1706 | 8.1706 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031513 | 0.031513 | 0.031513 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084695 | 0.084695 | 0.084695 | 0.0 | 1.02 Other | | 0.01245 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136906 ave 136906 max 136906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136906 Ave neighs/atom = 68.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875765032369, Press = 0.705650044966358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8050.6786 -8050.6786 -8125.9927 -8125.9927 291.47306 291.47306 23603.007 23603.007 94.449386 94.449386 119000 -8054.0599 -8054.0599 -8129.3889 -8129.3889 291.53094 291.53094 23593.188 23593.188 946.3513 946.3513 Loop time of 8.33163 on 1 procs for 1000 steps with 2000 atoms Performance: 10.370 ns/day, 2.314 hours/ns, 120.025 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1994 | 8.1994 | 8.1994 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034399 | 0.034399 | 0.034399 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08549 | 0.08549 | 0.08549 | 0.0 | 1.03 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 68.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.868822710482, Press = 0.476261752239826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8054.0599 -8054.0599 -8129.3889 -8129.3889 291.53094 291.53094 23593.188 23593.188 946.3513 946.3513 120000 -8049.4167 -8049.4167 -8123.0189 -8123.0189 284.84806 284.84806 23591.327 23591.327 1288.653 1288.653 Loop time of 8.28149 on 1 procs for 1000 steps with 2000 atoms Performance: 10.433 ns/day, 2.300 hours/ns, 120.751 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1521 | 8.1521 | 8.1521 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031539 | 0.031539 | 0.031539 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.085302 | 0.085302 | 0.085302 | 0.0 | 1.03 Other | | 0.01251 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136907 ave 136907 max 136907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136907 Ave neighs/atom = 68.4535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854956032757, Press = 0.338071547306837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8049.4167 -8049.4167 -8123.0189 -8123.0189 284.84806 284.84806 23591.327 23591.327 1288.653 1288.653 121000 -8050.6119 -8050.6119 -8129.1411 -8129.1411 303.91614 303.91614 23579.914 23579.914 2219.6788 2219.6788 Loop time of 8.30562 on 1 procs for 1000 steps with 2000 atoms Performance: 10.403 ns/day, 2.307 hours/ns, 120.400 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1765 | 8.1765 | 8.1765 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031418 | 0.031418 | 0.031418 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085316 | 0.085316 | 0.085316 | 0.0 | 1.03 Other | | 0.01236 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137146 ave 137146 max 137146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137146 Ave neighs/atom = 68.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843922610897, Press = -0.071238886988638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8050.6119 -8050.6119 -8129.1411 -8129.1411 303.91614 303.91614 23579.914 23579.914 2219.6788 2219.6788 122000 -8051.1348 -8051.1348 -8125.4381 -8125.4381 287.56141 287.56141 23608.331 23608.331 -518.74605 -518.74605 Loop time of 8.4592 on 1 procs for 1000 steps with 2000 atoms Performance: 10.214 ns/day, 2.350 hours/ns, 118.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3275 | 8.3275 | 8.3275 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08668 | 0.08668 | 0.08668 | 0.0 | 1.02 Other | | 0.01259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 68.5055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816904104605, Press = -0.514741285045428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8051.1348 -8051.1348 -8125.4381 -8125.4381 287.56141 287.56141 23608.331 23608.331 -518.74605 -518.74605 123000 -8052.2604 -8052.2604 -8127.1624 -8127.1624 289.87839 289.87839 23627.308 23627.308 -2103.8159 -2103.8159 Loop time of 8.14224 on 1 procs for 1000 steps with 2000 atoms Performance: 10.611 ns/day, 2.262 hours/ns, 122.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0148 | 8.0148 | 8.0148 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 0.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.083935 | 0.083935 | 0.083935 | 0.0 | 1.03 Other | | 0.01217 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816876391467, Press = -0.0865251200581095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8052.2604 -8052.2604 -8127.1624 -8127.1624 289.87839 289.87839 23627.308 23627.308 -2103.8159 -2103.8159 124000 -8047.18 -8047.18 -8126.0141 -8126.0141 305.09621 305.09621 23627.11 23627.11 -1883.5925 -1883.5925 Loop time of 8.2996 on 1 procs for 1000 steps with 2000 atoms Performance: 10.410 ns/day, 2.305 hours/ns, 120.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1709 | 8.1709 | 8.1709 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031488 | 0.031488 | 0.031488 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.084888 | 0.084888 | 0.084888 | 0.0 | 1.02 Other | | 0.01232 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 68.4495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.832383100196, Press = 0.317292492701471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8047.18 -8047.18 -8126.0141 -8126.0141 305.09621 305.09621 23627.11 23627.11 -1883.5925 -1883.5925 125000 -8049.8911 -8049.8911 -8126.0455 -8126.0455 294.7253 294.7253 23609.386 23609.386 -465.81476 -465.81476 Loop time of 8.37826 on 1 procs for 1000 steps with 2000 atoms Performance: 10.312 ns/day, 2.327 hours/ns, 119.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2481 | 8.2481 | 8.2481 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0317 | 0.0317 | 0.0317 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085952 | 0.085952 | 0.085952 | 0.0 | 1.03 Other | | 0.01247 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842131732387, Press = 0.419755676156223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8049.8911 -8049.8911 -8126.0455 -8126.0455 294.7253 294.7253 23609.386 23609.386 -465.81476 -465.81476 126000 -8052.4168 -8052.4168 -8127.2199 -8127.2199 289.4956 289.4956 23600.488 23600.488 176.22752 176.22752 Loop time of 8.15399 on 1 procs for 1000 steps with 2000 atoms Performance: 10.596 ns/day, 2.265 hours/ns, 122.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0272 | 8.0272 | 8.0272 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083748 | 0.083748 | 0.083748 | 0.0 | 1.03 Other | | 0.01215 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137022 ave 137022 max 137022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137022 Ave neighs/atom = 68.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863196062476, Press = 0.40652140425873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8052.4168 -8052.4168 -8127.2199 -8127.2199 289.4956 289.4956 23600.488 23600.488 176.22752 176.22752 127000 -8050.3769 -8050.3769 -8126.2205 -8126.2205 293.52264 293.52264 23597.816 23597.816 463.46931 463.46931 Loop time of 8.12773 on 1 procs for 1000 steps with 2000 atoms Performance: 10.630 ns/day, 2.258 hours/ns, 123.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9995 | 7.9995 | 7.9995 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084654 | 0.084654 | 0.084654 | 0.0 | 1.04 Other | | 0.01223 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136972 ave 136972 max 136972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136972 Ave neighs/atom = 68.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.859962929756, Press = 0.378253132629391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8050.3769 -8050.3769 -8126.2205 -8126.2205 293.52264 293.52264 23597.816 23597.816 463.46931 463.46931 128000 -8050.0976 -8050.0976 -8127.7113 -8127.7113 300.3731 300.3731 23584.551 23584.551 1816.681 1816.681 Loop time of 8.26557 on 1 procs for 1000 steps with 2000 atoms Performance: 10.453 ns/day, 2.296 hours/ns, 120.984 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1356 | 8.1356 | 8.1356 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031834 | 0.031834 | 0.031834 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085687 | 0.085687 | 0.085687 | 0.0 | 1.04 Other | | 0.01244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137038 ave 137038 max 137038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137038 Ave neighs/atom = 68.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836950522033, Press = 0.256604697601595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8050.0976 -8050.0976 -8127.7113 -8127.7113 300.3731 300.3731 23584.551 23584.551 1816.681 1816.681 129000 -8052.9209 -8052.9209 -8129.622 -8129.622 296.84132 296.84132 23581.613 23581.613 1981.6738 1981.6738 Loop time of 8.18475 on 1 procs for 1000 steps with 2000 atoms Performance: 10.556 ns/day, 2.274 hours/ns, 122.178 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.056 | 8.056 | 8.056 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084899 | 0.084899 | 0.084899 | 0.0 | 1.04 Other | | 0.01231 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.834640030813, Press = -0.1034589294471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8052.9209 -8052.9209 -8129.622 -8129.622 296.84132 296.84132 23581.613 23581.613 1981.6738 1981.6738 130000 -8049.1371 -8049.1371 -8126.1463 -8126.1463 298.03339 298.03339 23610.17 23610.17 -545.29586 -545.29586 Loop time of 8.30507 on 1 procs for 1000 steps with 2000 atoms Performance: 10.403 ns/day, 2.307 hours/ns, 120.408 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1755 | 8.1755 | 8.1755 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031688 | 0.031688 | 0.031688 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.085481 | 0.085481 | 0.085481 | 0.0 | 1.03 Other | | 0.01237 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136926 ave 136926 max 136926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136926 Ave neighs/atom = 68.463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84549219691, Press = -0.39493593352269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8049.1371 -8049.1371 -8126.1463 -8126.1463 298.03339 298.03339 23610.17 23610.17 -545.29586 -545.29586 131000 -8050.6933 -8050.6933 -8124.9785 -8124.9785 287.49119 287.49119 23629.423 23629.423 -2368.8058 -2368.8058 Loop time of 8.24789 on 1 procs for 1000 steps with 2000 atoms Performance: 10.475 ns/day, 2.291 hours/ns, 121.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1194 | 8.1194 | 8.1194 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031569 | 0.031569 | 0.031569 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084523 | 0.084523 | 0.084523 | 0.0 | 1.02 Other | | 0.01238 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8453550434, Press = -0.086883960662375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8050.6933 -8050.6933 -8124.9785 -8124.9785 287.49119 287.49119 23629.423 23629.423 -2368.8058 -2368.8058 132000 -8054.168 -8054.168 -8128.9387 -8128.9387 289.37008 289.37008 23615.736 23615.736 -1096.6421 -1096.6421 Loop time of 8.13434 on 1 procs for 1000 steps with 2000 atoms Performance: 10.622 ns/day, 2.260 hours/ns, 122.936 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0065 | 8.0065 | 8.0065 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031252 | 0.031252 | 0.031252 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084125 | 0.084125 | 0.084125 | 0.0 | 1.03 Other | | 0.01239 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838626779011, Press = 0.281403828470703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8054.168 -8054.168 -8128.9387 -8128.9387 289.37008 289.37008 23615.736 23615.736 -1096.6421 -1096.6421 133000 -8049.2692 -8049.2692 -8124.6548 -8124.6548 291.75001 291.75001 23609.809 23609.809 -443.32647 -443.32647 Loop time of 8.17325 on 1 procs for 1000 steps with 2000 atoms Performance: 10.571 ns/day, 2.270 hours/ns, 122.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0451 | 8.0451 | 8.0451 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03159 | 0.03159 | 0.03159 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084366 | 0.084366 | 0.084366 | 0.0 | 1.03 Other | | 0.01217 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136896 ave 136896 max 136896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136896 Ave neighs/atom = 68.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828985699823, Press = 0.362727734564922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8049.2692 -8049.2692 -8124.6548 -8124.6548 291.75001 291.75001 23609.809 23609.809 -443.32647 -443.32647 134000 -8053.3762 -8053.3762 -8126.5066 -8126.5066 283.02224 283.02224 23602.973 23602.973 4.3848667 4.3848667 Loop time of 8.28315 on 1 procs for 1000 steps with 2000 atoms Performance: 10.431 ns/day, 2.301 hours/ns, 120.727 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1519 | 8.1519 | 8.1519 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034196 | 0.034196 | 0.034196 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.084888 | 0.084888 | 0.084888 | 0.0 | 1.02 Other | | 0.01216 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810907780378, Press = 0.46126364131822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8053.3762 -8053.3762 -8126.5066 -8126.5066 283.02224 283.02224 23602.973 23602.973 4.3848667 4.3848667 135000 -8050.2373 -8050.2373 -8126.3251 -8126.3251 294.46773 294.46773 23587.123 23587.123 1581.5655 1581.5655 Loop time of 8.37766 on 1 procs for 1000 steps with 2000 atoms Performance: 10.313 ns/day, 2.327 hours/ns, 119.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2481 | 8.2481 | 8.2481 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031905 | 0.031905 | 0.031905 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.085349 | 0.085349 | 0.085349 | 0.0 | 1.02 Other | | 0.01229 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.814123390871, Press = 0.513392043061749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8050.2373 -8050.2373 -8126.3251 -8126.3251 294.46773 294.46773 23587.123 23587.123 1581.5655 1581.5655 136000 -8048.461 -8048.461 -8124.6283 -8124.6283 294.77547 294.77547 23567.072 23567.072 3430.8284 3430.8284 Loop time of 8.21004 on 1 procs for 1000 steps with 2000 atoms Performance: 10.524 ns/day, 2.281 hours/ns, 121.802 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0805 | 8.0805 | 8.0805 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085548 | 0.085548 | 0.085548 | 0.0 | 1.04 Other | | 0.01246 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137046 ave 137046 max 137046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137046 Ave neighs/atom = 68.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.807436413263, Press = 0.278485071800714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8048.461 -8048.461 -8124.6283 -8124.6283 294.77547 294.77547 23567.072 23567.072 3430.8284 3430.8284 137000 -8052.4508 -8052.4508 -8126.4288 -8126.4288 286.30279 286.30279 23579.368 23579.368 2082.6277 2082.6277 Loop time of 8.22805 on 1 procs for 1000 steps with 2000 atoms Performance: 10.501 ns/day, 2.286 hours/ns, 121.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0988 | 8.0988 | 8.0988 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 0.38 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.085159 | 0.085159 | 0.085159 | 0.0 | 1.03 Other | | 0.0124 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 68.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81129785756, Press = -0.149299988898371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8052.4508 -8052.4508 -8126.4288 -8126.4288 286.30279 286.30279 23579.368 23579.368 2082.6277 2082.6277 138000 -8047.8779 -8047.8779 -8123.5132 -8123.5132 292.71617 292.71617 23606.9 23606.9 -99.449671 -99.449671 Loop time of 8.35014 on 1 procs for 1000 steps with 2000 atoms Performance: 10.347 ns/day, 2.319 hours/ns, 119.758 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2183 | 8.2183 | 8.2183 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033925 | 0.033925 | 0.033925 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.085426 | 0.085426 | 0.085426 | 0.0 | 1.02 Other | | 0.01241 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 68.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.811326663753, Press = -0.195967221918456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8047.8779 -8047.8779 -8123.5132 -8123.5132 292.71617 292.71617 23606.9 23606.9 -99.449671 -99.449671 139000 -8051.7974 -8051.7974 -8125.6649 -8125.6649 285.87477 285.87477 23616.593 23616.593 -1072.3269 -1072.3269 Loop time of 8.22571 on 1 procs for 1000 steps with 2000 atoms Performance: 10.504 ns/day, 2.285 hours/ns, 121.570 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0969 | 8.0969 | 8.0969 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031677 | 0.031677 | 0.031677 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.084663 | 0.084663 | 0.084663 | 0.0 | 1.03 Other | | 0.01241 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818433952936, Press = 0.00139331704881595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8051.7974 -8051.7974 -8125.6649 -8125.6649 285.87477 285.87477 23616.593 23616.593 -1072.3269 -1072.3269 140000 -8048.5365 -8048.5365 -8126.6885 -8126.6885 302.45638 302.45638 23617.446 23617.446 -1243.1346 -1243.1346 Loop time of 8.28034 on 1 procs for 1000 steps with 2000 atoms Performance: 10.434 ns/day, 2.300 hours/ns, 120.768 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1525 | 8.1525 | 8.1525 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031344 | 0.031344 | 0.031344 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084184 | 0.084184 | 0.084184 | 0.0 | 1.02 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136944 ave 136944 max 136944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136944 Ave neighs/atom = 68.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830058691366, Press = 0.233868578432389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8048.5365 -8048.5365 -8126.6885 -8126.6885 302.45638 302.45638 23617.446 23617.446 -1243.1346 -1243.1346 141000 -8052.7211 -8052.7211 -8127.4139 -8127.4139 289.06892 289.06892 23604.925 23604.925 -190.64213 -190.64213 Loop time of 8.36701 on 1 procs for 1000 steps with 2000 atoms Performance: 10.326 ns/day, 2.324 hours/ns, 119.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2364 | 8.2364 | 8.2364 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03182 | 0.03182 | 0.03182 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086354 | 0.086354 | 0.086354 | 0.0 | 1.03 Other | | 0.01238 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830799363171, Press = 0.313553738677953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8052.7211 -8052.7211 -8127.4139 -8127.4139 289.06892 289.06892 23604.925 23604.925 -190.64213 -190.64213 142000 -8049.6606 -8049.6606 -8124.7567 -8124.7567 290.62951 290.62951 23604.428 23604.428 -182.52796 -182.52796 Loop time of 8.15968 on 1 procs for 1000 steps with 2000 atoms Performance: 10.589 ns/day, 2.267 hours/ns, 122.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0317 | 8.0317 | 8.0317 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03132 | 0.03132 | 0.03132 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084291 | 0.084291 | 0.084291 | 0.0 | 1.03 Other | | 0.01233 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137027 ave 137027 max 137027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137027 Ave neighs/atom = 68.5135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818739056904, Press = 0.243521036970428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8049.6606 -8049.6606 -8124.7567 -8124.7567 290.62951 290.62951 23604.428 23604.428 -182.52796 -182.52796 143000 -8050.3129 -8050.3129 -8126.9096 -8126.9096 296.43707 296.43707 23598.982 23598.982 447.45124 447.45124 Loop time of 8.19407 on 1 procs for 1000 steps with 2000 atoms Performance: 10.544 ns/day, 2.276 hours/ns, 122.040 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0652 | 8.0652 | 8.0652 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031576 | 0.031576 | 0.031576 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.084751 | 0.084751 | 0.084751 | 0.0 | 1.03 Other | | 0.01247 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.5585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.819438760455, Press = 0.293449950994829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8050.3129 -8050.3129 -8126.9096 -8126.9096 296.43707 296.43707 23598.982 23598.982 447.45124 447.45124 144000 -8051.393 -8051.393 -8125.5372 -8125.5372 286.94574 286.94574 23587.295 23587.295 1422.7284 1422.7284 Loop time of 8.12693 on 1 procs for 1000 steps with 2000 atoms Performance: 10.631 ns/day, 2.257 hours/ns, 123.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9978 | 7.9978 | 7.9978 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031197 | 0.031197 | 0.031197 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085656 | 0.085656 | 0.085656 | 0.0 | 1.05 Other | | 0.01229 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137025 ave 137025 max 137025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137025 Ave neighs/atom = 68.5125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840523917895, Press = 0.338763598067257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8051.393 -8051.393 -8125.5372 -8125.5372 286.94574 286.94574 23587.295 23587.295 1422.7284 1422.7284 145000 -8049.3229 -8049.3229 -8126.4989 -8126.4989 298.67923 298.67923 23572.452 23572.452 2903.8117 2903.8117 Loop time of 8.28348 on 1 procs for 1000 steps with 2000 atoms Performance: 10.430 ns/day, 2.301 hours/ns, 120.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1549 | 8.1549 | 8.1549 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031403 | 0.031403 | 0.031403 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084919 | 0.084919 | 0.084919 | 0.0 | 1.03 Other | | 0.01226 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137026 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837765330903, Press = 0.0258043612166473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8049.3229 -8049.3229 -8126.4989 -8126.4989 298.67923 298.67923 23572.452 23572.452 2903.8117 2903.8117 146000 -8049.953 -8049.953 -8126.462 -8126.462 296.0978 296.0978 23589.703 23589.703 1319.991 1319.991 Loop time of 8.39718 on 1 procs for 1000 steps with 2000 atoms Performance: 10.289 ns/day, 2.333 hours/ns, 119.088 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2667 | 8.2667 | 8.2667 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032072 | 0.032072 | 0.032072 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.085842 | 0.085842 | 0.085842 | 0.0 | 1.02 Other | | 0.01253 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84131349708, Press = -0.367474380823371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8049.953 -8049.953 -8126.462 -8126.462 296.0978 296.0978 23589.703 23589.703 1319.991 1319.991 147000 -8052.2411 -8052.2411 -8128.186 -8128.186 293.91481 293.91481 23615.196 23615.196 -1213.0601 -1213.0601 Loop time of 8.25236 on 1 procs for 1000 steps with 2000 atoms Performance: 10.470 ns/day, 2.292 hours/ns, 121.177 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1235 | 8.1235 | 8.1235 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031454 | 0.031454 | 0.031454 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08511 | 0.08511 | 0.08511 | 0.0 | 1.03 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137042 ave 137042 max 137042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137042 Ave neighs/atom = 68.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843978242094, Press = -0.265892046601922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8052.2411 -8052.2411 -8128.186 -8128.186 293.91481 293.91481 23615.196 23615.196 -1213.0601 -1213.0601 148000 -8049.5211 -8049.5211 -8127.1884 -8127.1884 300.5804 300.5804 23617.981 23617.981 -1382.9918 -1382.9918 Loop time of 8.20761 on 1 procs for 1000 steps with 2000 atoms Performance: 10.527 ns/day, 2.280 hours/ns, 121.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.08 | 8.08 | 8.08 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031608 | 0.031608 | 0.031608 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083885 | 0.083885 | 0.083885 | 0.0 | 1.02 Other | | 0.01212 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.845505791389, Press = 0.0290936434336584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8049.5211 -8049.5211 -8127.1884 -8127.1884 300.5804 300.5804 23617.981 23617.981 -1382.9918 -1382.9918 149000 -8047.184 -8047.184 -8125.1636 -8125.1636 301.78939 301.78939 23612.675 23612.675 -736.40922 -736.40922 Loop time of 8.29777 on 1 procs for 1000 steps with 2000 atoms Performance: 10.412 ns/day, 2.305 hours/ns, 120.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1679 | 8.1679 | 8.1679 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031833 | 0.031833 | 0.031833 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085744 | 0.085744 | 0.085744 | 0.0 | 1.03 Other | | 0.01229 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136963 ave 136963 max 136963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136963 Ave neighs/atom = 68.4815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.848731114383, Press = 0.18726881623778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8047.184 -8047.184 -8125.1636 -8125.1636 301.78939 301.78939 23612.675 23612.675 -736.40922 -736.40922 150000 -8051.0481 -8051.0481 -8126.5876 -8126.5876 292.34553 292.34553 23609.03 23609.03 -556.8328 -556.8328 Loop time of 8.26526 on 1 procs for 1000 steps with 2000 atoms Performance: 10.453 ns/day, 2.296 hours/ns, 120.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1359 | 8.1359 | 8.1359 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031804 | 0.031804 | 0.031804 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085192 | 0.085192 | 0.085192 | 0.0 | 1.03 Other | | 0.01239 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 68.5225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867328874211, Press = 0.304604326646784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8051.0481 -8051.0481 -8126.5876 -8126.5876 292.34553 292.34553 23609.03 23609.03 -556.8328 -556.8328 151000 -8046.207 -8046.207 -8123.6298 -8123.6298 299.63421 299.63421 23600.612 23600.612 401.06588 401.06588 Loop time of 8.22099 on 1 procs for 1000 steps with 2000 atoms Performance: 10.510 ns/day, 2.284 hours/ns, 121.640 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0923 | 8.0923 | 8.0923 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08514 | 0.08514 | 0.08514 | 0.0 | 1.04 Other | | 0.0123 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885842871092, Press = 0.34945897293358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8046.207 -8046.207 -8123.6298 -8123.6298 299.63421 299.63421 23600.612 23600.612 401.06588 401.06588 152000 -8048.7939 -8048.7939 -8126.6486 -8126.6486 301.30568 301.30568 23584.695 23584.695 1817.6975 1817.6975 Loop time of 8.29404 on 1 procs for 1000 steps with 2000 atoms Performance: 10.417 ns/day, 2.304 hours/ns, 120.569 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1647 | 8.1647 | 8.1647 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031677 | 0.031677 | 0.031677 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085055 | 0.085055 | 0.085055 | 0.0 | 1.03 Other | | 0.01253 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137151 ave 137151 max 137151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137151 Ave neighs/atom = 68.5755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890765755317, Press = 0.296834890984396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8048.7939 -8048.7939 -8126.6486 -8126.6486 301.30568 301.30568 23584.695 23584.695 1817.6975 1817.6975 153000 -8053.9673 -8053.9673 -8127.721 -8127.721 285.43459 285.43459 23575.502 23575.502 2463.2822 2463.2822 Loop time of 8.26911 on 1 procs for 1000 steps with 2000 atoms Performance: 10.449 ns/day, 2.297 hours/ns, 120.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1402 | 8.1402 | 8.1402 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084799 | 0.084799 | 0.084799 | 0.0 | 1.03 Other | | 0.01237 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137026 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878177628824, Press = 0.0205418665542046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8053.9673 -8053.9673 -8127.721 -8127.721 285.43459 285.43459 23575.502 23575.502 2463.2822 2463.2822 154000 -8048.9424 -8048.9424 -8125.7462 -8125.7462 297.23863 297.23863 23590.515 23590.515 1227.9516 1227.9516 Loop time of 8.22218 on 1 procs for 1000 steps with 2000 atoms Performance: 10.508 ns/day, 2.284 hours/ns, 121.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0915 | 8.0915 | 8.0915 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032727 | 0.032727 | 0.032727 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085668 | 0.085668 | 0.085668 | 0.0 | 1.04 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 68.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.877218887607, Press = -0.288073111954396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8048.9424 -8048.9424 -8125.7462 -8125.7462 297.23863 297.23863 23590.515 23590.515 1227.9516 1227.9516 155000 -8053.7589 -8053.7589 -8129.0054 -8129.0054 291.21143 291.21143 23616.129 23616.129 -1235.3006 -1235.3006 Loop time of 8.36969 on 1 procs for 1000 steps with 2000 atoms Performance: 10.323 ns/day, 2.325 hours/ns, 119.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2398 | 8.2398 | 8.2398 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031821 | 0.031821 | 0.031821 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085568 | 0.085568 | 0.085568 | 0.0 | 1.02 Other | | 0.01245 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137087 ave 137087 max 137087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137087 Ave neighs/atom = 68.5435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864032845529, Press = -0.357740048791792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8053.7589 -8053.7589 -8129.0054 -8129.0054 291.21143 291.21143 23616.129 23616.129 -1235.3006 -1235.3006 156000 -8049.7928 -8049.7928 -8124.8031 -8124.8031 290.29759 290.29759 23631.193 23631.193 -2551.5691 -2551.5691 Loop time of 8.08978 on 1 procs for 1000 steps with 2000 atoms Performance: 10.680 ns/day, 2.247 hours/ns, 123.613 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9636 | 7.9636 | 7.9636 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030985 | 0.030985 | 0.030985 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083098 | 0.083098 | 0.083098 | 0.0 | 1.03 Other | | 0.01205 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 68.4495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.860941376221, Press = -0.0459569312092546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8049.7928 -8049.7928 -8124.8031 -8124.8031 290.29759 290.29759 23631.193 23631.193 -2551.5691 -2551.5691 157000 -8052.3138 -8052.3138 -8126.8335 -8126.8335 288.39877 288.39877 23607.899 23607.899 -444.77095 -444.77095 Loop time of 8.14764 on 1 procs for 1000 steps with 2000 atoms Performance: 10.604 ns/day, 2.263 hours/ns, 122.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0198 | 8.0198 | 8.0198 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031398 | 0.031398 | 0.031398 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084026 | 0.084026 | 0.084026 | 0.0 | 1.03 Other | | 0.01237 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136968 ave 136968 max 136968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136968 Ave neighs/atom = 68.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8632975233, Press = 0.153430406035462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8052.3138 -8052.3138 -8126.8335 -8126.8335 288.39877 288.39877 23607.899 23607.899 -444.77095 -444.77095 158000 -8047.4712 -8047.4712 -8125.7234 -8125.7234 302.84443 302.84443 23609.457 23609.457 -466.94122 -466.94122 Loop time of 8.27604 on 1 procs for 1000 steps with 2000 atoms Performance: 10.440 ns/day, 2.299 hours/ns, 120.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1462 | 8.1462 | 8.1462 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031663 | 0.031663 | 0.031663 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085747 | 0.085747 | 0.085747 | 0.0 | 1.04 Other | | 0.0124 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.871140357585, Press = 0.21844871782739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8047.4712 -8047.4712 -8125.7234 -8125.7234 302.84443 302.84443 23609.457 23609.457 -466.94122 -466.94122 159000 -8050.7505 -8050.7505 -8127.3831 -8127.3831 296.57615 296.57615 23596.344 23596.344 643.34037 643.34037 Loop time of 7.87541 on 1 procs for 1000 steps with 2000 atoms Performance: 10.971 ns/day, 2.188 hours/ns, 126.978 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7507 | 7.7507 | 7.7507 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030593 | 0.030593 | 0.030593 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08218 | 0.08218 | 0.08218 | 0.0 | 1.04 Other | | 0.01187 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137097 ave 137097 max 137097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137097 Ave neighs/atom = 68.5485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888408577384, Press = 0.249973475534323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8050.7505 -8050.7505 -8127.3831 -8127.3831 296.57615 296.57615 23596.344 23596.344 643.34037 643.34037 160000 -8048.3767 -8048.3767 -8125.7913 -8125.7913 299.60255 299.60255 23582.176 23582.176 2022.556 2022.556 Loop time of 8.10821 on 1 procs for 1000 steps with 2000 atoms Performance: 10.656 ns/day, 2.252 hours/ns, 123.332 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9809 | 7.9809 | 7.9809 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031068 | 0.031068 | 0.031068 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.083984 | 0.083984 | 0.083984 | 0.0 | 1.04 Other | | 0.01225 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137022 ave 137022 max 137022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137022 Ave neighs/atom = 68.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890428266613, Press = 0.205168974326101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8048.3767 -8048.3767 -8125.7913 -8125.7913 299.60255 299.60255 23582.176 23582.176 2022.556 2022.556 161000 -8050.6093 -8050.6093 -8126.6274 -8126.6274 294.19787 294.19787 23569.889 23569.889 3043.5064 3043.5064 Loop time of 7.96618 on 1 procs for 1000 steps with 2000 atoms Performance: 10.846 ns/day, 2.213 hours/ns, 125.531 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8396 | 7.8396 | 7.8396 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030676 | 0.030676 | 0.030676 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083771 | 0.083771 | 0.083771 | 0.0 | 1.05 Other | | 0.01215 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137150 ave 137150 max 137150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137150 Ave neighs/atom = 68.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891381777293, Press = -0.0667869602869462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8050.6093 -8050.6093 -8126.6274 -8126.6274 294.19787 294.19787 23569.889 23569.889 3043.5064 3043.5064 162000 -8046.0123 -8046.0123 -8122.732 -8122.732 296.91332 296.91332 23595.752 23595.752 816.57293 816.57293 Loop time of 7.88928 on 1 procs for 1000 steps with 2000 atoms Performance: 10.952 ns/day, 2.191 hours/ns, 126.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7644 | 7.7644 | 7.7644 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030375 | 0.030375 | 0.030375 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082505 | 0.082505 | 0.082505 | 0.0 | 1.05 Other | | 0.01202 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 68.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90009336332, Press = -0.342521845548733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8046.0123 -8046.0123 -8122.732 -8122.732 296.91332 296.91332 23595.752 23595.752 816.57293 816.57293 163000 -8050.5438 -8050.5438 -8127.5558 -8127.5558 298.04427 298.04427 23615.382 23615.382 -1172.0312 -1172.0312 Loop time of 7.74663 on 1 procs for 1000 steps with 2000 atoms Performance: 11.153 ns/day, 2.152 hours/ns, 129.088 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6228 | 7.6228 | 7.6228 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030188 | 0.030188 | 0.030188 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081795 | 0.081795 | 0.081795 | 0.0 | 1.06 Other | | 0.01186 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 68.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915694963196, Press = -0.224945697949195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8050.5438 -8050.5438 -8127.5558 -8127.5558 298.04427 298.04427 23615.382 23615.382 -1172.0312 -1172.0312 164000 -8049.4734 -8049.4734 -8126.5077 -8126.5077 298.13043 298.13043 23615.972 23615.972 -1131.6448 -1131.6448 Loop time of 8.04162 on 1 procs for 1000 steps with 2000 atoms Performance: 10.744 ns/day, 2.234 hours/ns, 124.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9139 | 7.9139 | 7.9139 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030996 | 0.030996 | 0.030996 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084448 | 0.084448 | 0.084448 | 0.0 | 1.05 Other | | 0.0122 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918549336118, Press = 0.0251149014664357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8049.4734 -8049.4734 -8126.5077 -8126.5077 298.13043 298.13043 23615.972 23615.972 -1131.6448 -1131.6448 165000 -8053.6278 -8053.6278 -8126.4859 -8126.4859 281.96862 281.96862 23609.791 23609.791 -695.87006 -695.87006 Loop time of 7.6335 on 1 procs for 1000 steps with 2000 atoms Performance: 11.319 ns/day, 2.120 hours/ns, 131.002 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5107 | 7.5107 | 7.5107 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.081123 | 0.081123 | 0.081123 | 0.0 | 1.06 Other | | 0.01181 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136977 ave 136977 max 136977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136977 Ave neighs/atom = 68.4885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.912084855127, Press = 0.115977105022048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8053.6278 -8053.6278 -8126.4859 -8126.4859 281.96862 281.96862 23609.791 23609.791 -695.87006 -695.87006 166000 -8050.2885 -8050.2885 -8126.0714 -8126.0714 293.28743 293.28743 23606.343 23606.343 -322.06363 -322.06363 Loop time of 7.85499 on 1 procs for 1000 steps with 2000 atoms Performance: 10.999 ns/day, 2.182 hours/ns, 127.308 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7297 | 7.7297 | 7.7297 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030291 | 0.030291 | 0.030291 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083058 | 0.083058 | 0.083058 | 0.0 | 1.06 Other | | 0.01191 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137031 ave 137031 max 137031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137031 Ave neighs/atom = 68.5155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921024295015, Press = 0.216722186801472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8050.2885 -8050.2885 -8126.0714 -8126.0714 293.28743 293.28743 23606.343 23606.343 -322.06363 -322.06363 167000 -8048.0042 -8048.0042 -8124.5881 -8124.5881 296.38735 296.38735 23593.415 23593.415 939.84577 939.84577 Loop time of 8.15104 on 1 procs for 1000 steps with 2000 atoms Performance: 10.600 ns/day, 2.264 hours/ns, 122.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.024 | 8.024 | 8.024 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030867 | 0.030867 | 0.030867 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084051 | 0.084051 | 0.084051 | 0.0 | 1.03 Other | | 0.01205 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137079 ave 137079 max 137079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137079 Ave neighs/atom = 68.5395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930661293625, Press = 0.218323405660237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8048.0042 -8048.0042 -8124.5881 -8124.5881 296.38735 296.38735 23593.415 23593.415 939.84577 939.84577 168000 -8051.522 -8051.522 -8126.5296 -8126.5296 290.28703 290.28703 23579.711 23579.711 2101.7522 2101.7522 Loop time of 8.02335 on 1 procs for 1000 steps with 2000 atoms Performance: 10.769 ns/day, 2.229 hours/ns, 124.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8976 | 7.8976 | 7.8976 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030493 | 0.030493 | 0.030493 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.083134 | 0.083134 | 0.083134 | 0.0 | 1.04 Other | | 0.01212 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137099 ave 137099 max 137099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137099 Ave neighs/atom = 68.5495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.948445610794, Press = 0.11181394320833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8051.522 -8051.522 -8126.5296 -8126.5296 290.28703 290.28703 23579.711 23579.711 2101.7522 2101.7522 169000 -8048.5193 -8048.5193 -8125.5053 -8125.5053 297.94362 297.94362 23585.448 23585.448 1663.2242 1663.2242 Loop time of 8.15052 on 1 procs for 1000 steps with 2000 atoms Performance: 10.601 ns/day, 2.264 hours/ns, 122.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0227 | 8.0227 | 8.0227 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030999 | 0.030999 | 0.030999 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.084437 | 0.084437 | 0.084437 | 0.0 | 1.04 Other | | 0.01232 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137078 ave 137078 max 137078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137078 Ave neighs/atom = 68.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23603.7724060864 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0