# 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 ${latticeconst_converted} lattice bcc 2.8660072311759 Lattice spacing in x,y,z = 2.86601 2.86601 2.86601 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000316858 secs variable mass_converted equal 51.9961*${_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_237089298463_000-files/b'FeCr_d.eam.alloy' Cr pair_coeff * * eam/fs ./SM_237089298463_000-files/b'FeCr_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 29.3443 on 1 procs for 1000 steps with 2000 atoms Performance: 2.944 ns/day, 8.151 hours/ns, 34.078 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.916 | 28.916 | 28.916 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.21706 | 0.21706 | 0.21706 | 0.0 | 0.74 Other | | 0.07325 | | | 0.25 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8051.1538 -8051.1538 -8128.6152 -8128.6152 299.78362 299.78362 23590.104 23590.104 791.85353 791.85353 2000 -8048.3387 -8048.3387 -8128.6536 -8128.6536 310.827 310.827 23614.544 23614.544 -878.73305 -878.73305 Loop time of 38.9885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.830 hours/ns, 25.649 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.482 | 38.482 | 38.482 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095964 | 0.095964 | 0.095964 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.36639 | 0.36639 | 0.36639 | 0.0 | 0.94 Other | | 0.04388 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137097 ave 137097 max 137097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137097 Ave neighs/atom = 68.5485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8048.3387 -8048.3387 -8128.6536 -8128.6536 310.827 310.827 23614.544 23614.544 -878.73305 -878.73305 3000 -8052.7522 -8052.7522 -8120.5357 -8120.5357 262.32914 262.32914 23651.52 23651.52 -4801.8955 -4801.8955 Loop time of 37.4596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.306 ns/day, 10.405 hours/ns, 26.695 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.075 | 37.075 | 37.075 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065472 | 0.065472 | 0.065472 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30549 | 0.30549 | 0.30549 | 0.0 | 0.82 Other | | 0.01333 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 68.4355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8052.7522 -8052.7522 -8120.5357 -8120.5357 262.32914 262.32914 23651.52 23651.52 -4801.8955 -4801.8955 4000 -8048.4971 -8048.4971 -8123.7116 -8123.7116 291.08802 291.08802 23630.245 23630.245 -2481.3641 -2481.3641 Loop time of 37.1992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.882 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.716 | 36.716 | 36.716 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064264 | 0.064264 | 0.064264 | 0.0 | 0.17 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31528 | 0.31528 | 0.31528 | 0.0 | 0.85 Other | | 0.1034 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137172 ave 137172 max 137172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137172 Ave neighs/atom = 68.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8048.4971 -8048.4971 -8123.7116 -8123.7116 291.08802 291.08802 23630.245 23630.245 -2481.3641 -2481.3641 5000 -8052.034 -8052.034 -8127.1142 -8127.1142 290.5679 290.5679 23606.299 23606.299 -285.84611 -285.84611 Loop time of 36.7247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.353 ns/day, 10.201 hours/ns, 27.230 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.279 | 36.279 | 36.279 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27725 | 0.27725 | 0.27725 | 0.0 | 0.75 Other | | 0.04348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137183 ave 137183 max 137183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137183 Ave neighs/atom = 68.5915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 284.765911720685, Press = 888.771434421918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8052.034 -8052.034 -8127.1142 -8127.1142 290.5679 290.5679 23606.299 23606.299 -285.84611 -285.84611 6000 -8050.5389 -8050.5389 -8124.9365 -8124.9365 287.92649 287.92649 23594.642 23594.642 897.22009 897.22009 Loop time of 36.4168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.373 ns/day, 10.116 hours/ns, 27.460 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.916 | 35.916 | 35.916 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3612 | 0.3612 | 0.3612 | 0.0 | 0.99 Other | | 0.0141 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 68.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.680398573352, Press = 67.2880903271447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8050.5389 -8050.5389 -8124.9365 -8124.9365 287.92649 287.92649 23594.642 23594.642 897.22009 897.22009 7000 -8050.6805 -8050.6805 -8130.5943 -8130.5943 309.27469 309.27469 23586.003 23586.003 1739.9889 1739.9889 Loop time of 33.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.092 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.775 | 32.775 | 32.775 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08381 | 0.08381 | 0.08381 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.75 Other | | 0.1229 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137068 ave 137068 max 137068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137068 Ave neighs/atom = 68.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.353451774497, Press = 37.4973494460406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8050.6805 -8050.6805 -8130.5943 -8130.5943 309.27469 309.27469 23586.003 23586.003 1739.9889 1739.9889 8000 -8051.6126 -8051.6126 -8128.5296 -8128.5296 297.67701 297.67701 23549.051 23549.051 4728.5279 4728.5279 Loop time of 33.955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.545 ns/day, 9.432 hours/ns, 29.451 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.544 | 33.544 | 33.544 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065168 | 0.065168 | 0.065168 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31243 | 0.31243 | 0.31243 | 0.0 | 0.92 Other | | 0.03307 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136866 ave 136866 max 136866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136866 Ave neighs/atom = 68.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.791248735982, Press = 10.8912159007334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8051.6126 -8051.6126 -8128.5296 -8128.5296 297.67701 297.67701 23549.051 23549.051 4728.5279 4728.5279 9000 -8046.5968 -8046.5968 -8125.4767 -8125.4767 305.2735 305.2735 23589.929 23589.929 1481.3252 1481.3252 Loop time of 37.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.326 ns/day, 10.320 hours/ns, 26.917 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.568 | 36.568 | 36.568 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1378 | 0.1378 | 0.1378 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43151 | 0.43151 | 0.43151 | 0.0 | 1.16 Other | | 0.01389 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137157 ave 137157 max 137157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137157 Ave neighs/atom = 68.5785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.52626414703, Press = -6.59603507535566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8046.5968 -8046.5968 -8125.4767 -8125.4767 305.2735 305.2735 23589.929 23589.929 1481.3252 1481.3252 10000 -8051.096 -8051.096 -8123.2979 -8123.2979 279.42863 279.42863 23601.393 23601.393 95.602921 95.602921 Loop time of 37.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.311 ns/day, 10.384 hours/ns, 26.750 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.851 | 36.851 | 36.851 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20581 | 0.20581 | 0.20581 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28209 | 0.28209 | 0.28209 | 0.0 | 0.75 Other | | 0.04375 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.834803958609, Press = -5.72102506839848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8051.096 -8051.096 -8123.2979 -8123.2979 279.42863 279.42863 23601.393 23601.393 95.602921 95.602921 11000 -8050.7373 -8050.7373 -8130.3477 -8130.3477 308.10044 308.10044 23630.263 23630.263 -2274.6832 -2274.6832 Loop time of 37.6081 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.447 hours/ns, 26.590 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.906 | 36.906 | 36.906 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16606 | 0.16606 | 0.16606 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46246 | 0.46246 | 0.46246 | 0.0 | 1.23 Other | | 0.07332 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137183 ave 137183 max 137183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137183 Ave neighs/atom = 68.5915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.174508005328, Press = -1.10182706332101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8050.7373 -8050.7373 -8130.3477 -8130.3477 308.10044 308.10044 23630.263 23630.263 -2274.6832 -2274.6832 12000 -8048.6785 -8048.6785 -8123.052 -8123.052 287.83288 287.83288 23628.139 23628.139 -2409.9216 -2409.9216 Loop time of 34.5269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.963 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.975 | 33.975 | 33.975 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32202 | 0.32202 | 0.32202 | 0.0 | 0.93 Other | | 0.1039 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136876 ave 136876 max 136876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136876 Ave neighs/atom = 68.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.93886730588, Press = 4.93583936186779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8048.6785 -8048.6785 -8123.052 -8123.052 287.83288 287.83288 23628.139 23628.139 -2409.9216 -2409.9216 13000 -8053.4132 -8053.4132 -8127.484 -8127.484 286.66169 286.66169 23627.362 23627.362 -2243.4648 -2243.4648 Loop time of 33.553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.575 ns/day, 9.320 hours/ns, 29.804 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.985 | 32.985 | 32.985 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12458 | 0.12458 | 0.12458 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43006 | 0.43006 | 0.43006 | 0.0 | 1.28 Other | | 0.01351 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865845626874, Press = 7.49827170325066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8053.4132 -8053.4132 -8127.484 -8127.484 286.66169 286.66169 23627.362 23627.362 -2243.4648 -2243.4648 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 Loop time of 34.5121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.503 ns/day, 9.587 hours/ns, 28.975 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.846 | 33.846 | 33.846 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.39741 | 0.39741 | 0.39741 | 0.0 | 1.15 Other | | 0.1536 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136916 ave 136916 max 136916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136916 Ave neighs/atom = 68.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.66544714777, Press = 16.1567282257708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78725 290.78725 23576.287 23576.287 2553.4298 2553.4298 Loop time of 38.0506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.271 ns/day, 10.570 hours/ns, 26.281 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.396 | 37.396 | 37.396 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17645 | 0.17645 | 0.17645 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37715 | 0.37715 | 0.37715 | 0.0 | 0.99 Other | | 0.1013 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137068 ave 137068 max 137068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137068 Ave neighs/atom = 68.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.643831026132, Press = 10.8511223927325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78725 290.78725 23576.287 23576.287 2553.4298 2553.4298 16000 -8050.9965 -8050.9965 -8126.2588 -8126.2588 291.27298 291.27298 23580.519 23580.519 2298.8476 2298.8476 Loop time of 35.0124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.468 ns/day, 9.726 hours/ns, 28.561 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.295 | 34.295 | 34.295 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21427 | 0.21427 | 0.21427 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.45949 | 0.45949 | 0.45949 | 0.0 | 1.31 Other | | 0.04324 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 68.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.738501554467, Press = 4.99082611213018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8050.9965 -8050.9965 -8126.2588 -8126.2588 291.27298 291.27298 23580.519 23580.519 2298.8476 2298.8476 17000 -8048.6783 -8048.6783 -8124.4174 -8124.4174 293.11779 293.11779 23588.296 23588.296 1373.8883 1373.8883 Loop time of 34.3453 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.540 hours/ns, 29.116 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.737 | 33.737 | 33.737 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 0.42 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38968 | 0.38968 | 0.38968 | 0.0 | 1.13 Other | | 0.07316 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 68.5095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.725946068856, Press = 1.18159300681479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8048.6783 -8048.6783 -8124.4174 -8124.4174 293.11779 293.11779 23588.296 23588.296 1373.8883 1373.8883 18000 -8048.8783 -8048.8783 -8129.1599 -8129.1599 310.69774 310.69774 23605.488 23605.488 -164.11929 -164.11929 Loop time of 31.2977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.694 hours/ns, 31.951 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.674 | 30.674 | 30.674 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096099 | 0.096099 | 0.096099 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43301 | 0.43301 | 0.43301 | 0.0 | 1.38 Other | | 0.09421 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 68.5945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919591686223, Press = 0.194437186117241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8048.8783 -8048.8783 -8129.1599 -8129.1599 310.69774 310.69774 23605.488 23605.488 -164.11929 -164.11929 19000 -8048.8205 -8048.8205 -8129.5132 -8129.5132 312.28896 312.28896 23620.714 23620.714 -1577.2584 -1577.2584 Loop time of 30.579 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.494 hours/ns, 32.702 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.111 | 30.111 | 30.111 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29066 | 0.29066 | 0.29066 | 0.0 | 0.95 Other | | 0.03319 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136893 ave 136893 max 136893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136893 Ave neighs/atom = 68.4465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.963885651311, Press = -3.3294187751211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8048.8205 -8048.8205 -8129.5132 -8129.5132 312.28896 312.28896 23620.714 23620.714 -1577.2584 -1577.2584 20000 -8053.2378 -8053.2378 -8126.7042 -8126.7042 284.32268 284.32268 23661.158 23661.158 -5327.3271 -5327.3271 Loop time of 29.7302 on 1 procs for 1000 steps with 2000 atoms Performance: 2.906 ns/day, 8.258 hours/ns, 33.636 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.312 | 29.312 | 29.312 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0856 | 0.0856 | 0.0856 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 1.07 Other | | 0.01344 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136995 ave 136995 max 136995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136995 Ave neighs/atom = 68.4975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902671335459, Press = -0.706498909915445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8053.2378 -8053.2378 -8126.7042 -8126.7042 284.32268 284.32268 23661.158 23661.158 -5327.3271 -5327.3271 21000 -8048.4737 -8048.4737 -8122.8436 -8122.8436 287.81913 287.81913 23631.004 23631.004 -2654.7234 -2654.7234 Loop time of 29.96 on 1 procs for 1000 steps with 2000 atoms Performance: 2.884 ns/day, 8.322 hours/ns, 33.378 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.399 | 29.399 | 29.399 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057633 | 0.057633 | 0.057633 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42872 | 0.42872 | 0.42872 | 0.0 | 1.43 Other | | 0.07509 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136809 ave 136809 max 136809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136809 Ave neighs/atom = 68.4045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83998731717, Press = 3.87477214365198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8048.4737 -8048.4737 -8122.8436 -8122.8436 287.81913 287.81913 23631.004 23631.004 -2654.7234 -2654.7234 22000 -8051.9221 -8051.9221 -8125.2655 -8125.2655 283.84649 283.84649 23616.661 23616.661 -1382.5954 -1382.5954 Loop time of 29.209 on 1 procs for 1000 steps with 2000 atoms Performance: 2.958 ns/day, 8.114 hours/ns, 34.236 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.719 | 28.719 | 28.719 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054917 | 0.054917 | 0.054917 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38147 | 0.38147 | 0.38147 | 0.0 | 1.31 Other | | 0.05363 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137136 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 68.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.89049542184, Press = 5.30754762851048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8051.9221 -8051.9221 -8125.2655 -8125.2655 283.84649 283.84649 23616.661 23616.661 -1382.5954 -1382.5954 23000 -8050.7182 -8050.7182 -8124.5471 -8124.5471 285.7257 285.7257 23594.831 23594.831 890.40623 890.40623 Loop time of 28.778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.002 ns/day, 7.994 hours/ns, 34.749 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.384 | 28.384 | 28.384 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096054 | 0.096054 | 0.096054 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25498 | 0.25498 | 0.25498 | 0.0 | 0.89 Other | | 0.04316 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137009 ave 137009 max 137009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137009 Ave neighs/atom = 68.5045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.700952675076, Press = 5.84553601418246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8050.7182 -8050.7182 -8124.5471 -8124.5471 285.7257 285.7257 23594.831 23594.831 890.40623 890.40623 24000 -8051.2801 -8051.2801 -8129.7766 -8129.7766 303.78987 303.78987 23587.259 23587.259 1581.081 1581.081 Loop time of 27.6925 on 1 procs for 1000 steps with 2000 atoms Performance: 3.120 ns/day, 7.692 hours/ns, 36.111 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.325 | 27.325 | 27.325 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033903 | 0.033903 | 0.033903 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28041 | 0.28041 | 0.28041 | 0.0 | 1.01 Other | | 0.05304 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.5585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.687194654863, Press = 3.16244131729675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8051.2801 -8051.2801 -8129.7766 -8129.7766 303.78987 303.78987 23587.259 23587.259 1581.081 1581.081 25000 -8049.2359 -8049.2359 -8124.6786 -8124.6786 291.97084 291.97084 23594.651 23594.651 945.01112 945.01112 Loop time of 28.395 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.887 hours/ns, 35.218 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.85 | 27.85 | 27.85 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35848 | 0.35848 | 0.35848 | 0.0 | 1.26 Other | | 0.07318 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136999 ave 136999 max 136999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136999 Ave neighs/atom = 68.4995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.645164387097, Press = 2.51525485996149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8049.2359 -8049.2359 -8124.6786 -8124.6786 291.97084 291.97084 23594.651 23594.651 945.01112 945.01112 26000 -8053.8026 -8053.8026 -8129.4663 -8129.4663 292.82623 292.82623 23597.951 23597.951 375.12588 375.12588 Loop time of 28.0082 on 1 procs for 1000 steps with 2000 atoms Performance: 3.085 ns/day, 7.780 hours/ns, 35.704 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.652 | 27.652 | 27.652 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073724 | 0.073724 | 0.073724 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26912 | 0.26912 | 0.26912 | 0.0 | 0.96 Other | | 0.01316 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137025 ave 137025 max 137025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137025 Ave neighs/atom = 68.5125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.559194685246, Press = 1.17315961802392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8053.8026 -8053.8026 -8129.4663 -8129.4663 292.82623 292.82623 23597.951 23597.951 375.12588 375.12588 27000 -8049.5693 -8049.5693 -8124.8223 -8124.8223 291.23697 291.23697 23609.16 23609.16 -299.1583 -299.1583 Loop time of 26.5244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.701 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.086 | 26.086 | 26.086 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30981 | 0.30981 | 0.30981 | 0.0 | 1.17 Other | | 0.01292 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136948 ave 136948 max 136948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136948 Ave neighs/atom = 68.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.555784859576, Press = 1.88348840366511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8049.5693 -8049.5693 -8124.8223 -8124.8223 291.23697 291.23697 23609.16 23609.16 -299.1583 -299.1583 28000 -8053.5495 -8053.5495 -8123.9649 -8123.9649 272.51478 272.51478 23611.907 23611.907 -1082.7801 -1082.7801 Loop time of 26.5265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.698 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.088 | 26.088 | 26.088 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.43 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.29087 | 0.29087 | 0.29087 | 0.0 | 1.10 Other | | 0.03317 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.433137201305, Press = 1.1693920751748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8053.5495 -8053.5495 -8123.9649 -8123.9649 272.51478 272.51478 23611.907 23611.907 -1082.7801 -1082.7801 29000 -8049.0429 -8049.0429 -8125.5768 -8125.5768 296.1939 296.1939 23625.478 23625.478 -2083.109 -2083.109 Loop time of 26.126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.276 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074107 | 0.074107 | 0.074107 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.41813 | 0.41813 | 0.41813 | 0.0 | 1.60 Other | | 0.03316 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137118 ave 137118 max 137118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137118 Ave neighs/atom = 68.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.381761866262, Press = 2.53303532325618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8049.0429 -8049.0429 -8125.5768 -8125.5768 296.1939 296.1939 23625.478 23625.478 -2083.109 -2083.109 30000 -8053.9236 -8053.9236 -8125.0618 -8125.0618 275.31209 275.31209 23607.262 23607.262 -474.09832 -474.09832 Loop time of 29.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.963 ns/day, 8.100 hours/ns, 34.293 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.642 | 28.642 | 28.642 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.14 Other | | 0.07316 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136989 ave 136989 max 136989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136989 Ave neighs/atom = 68.4945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.321319997484, Press = 3.99288125893329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8053.9236 -8053.9236 -8125.0618 -8125.0618 275.31209 275.31209 23607.262 23607.262 -474.09832 -474.09832 31000 -8051.7565 -8051.7565 -8126.7075 -8126.7075 290.06813 290.06813 23581.043 23581.043 1874.3409 1874.3409 Loop time of 28.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 3.054 ns/day, 7.859 hours/ns, 35.347 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.914 | 27.914 | 27.914 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055262 | 0.055262 | 0.055262 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30913 | 0.30913 | 0.30913 | 0.0 | 1.09 Other | | 0.0133 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 68.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.297599091096, Press = 4.73600744502793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8051.7565 -8051.7565 -8126.7075 -8126.7075 290.06813 290.06813 23581.043 23581.043 1874.3409 1874.3409 32000 -8052.5381 -8052.5381 -8125.4333 -8125.4333 282.11184 282.11184 23562.995 23562.995 3745.6185 3745.6185 Loop time of 28.7544 on 1 procs for 1000 steps with 2000 atoms Performance: 3.005 ns/day, 7.987 hours/ns, 34.777 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.285 | 28.285 | 28.285 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29161 | 0.29161 | 0.29161 | 0.0 | 1.01 Other | | 0.05314 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 68.5575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.328093387807, Press = 2.62283169110534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8052.5381 -8052.5381 -8125.4333 -8125.4333 282.11184 282.11184 23562.995 23562.995 3745.6185 3745.6185 33000 -8051.7183 -8051.7183 -8126.4226 -8126.4226 289.11319 289.11319 23592.468 23592.468 918.97606 918.97606 Loop time of 27.7154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.699 hours/ns, 36.081 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.268 | 27.268 | 27.268 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30913 | 0.30913 | 0.30913 | 0.0 | 1.12 Other | | 0.0133 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.5585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.248922800193, Press = 1.05734607462712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8051.7183 -8051.7183 -8126.4226 -8126.4226 289.11319 289.11319 23592.468 23592.468 918.97606 918.97606 34000 -8049.9907 -8049.9907 -8123.5838 -8123.5838 284.81321 284.81321 23599.593 23599.593 434.20497 434.20497 Loop time of 26.8667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.216 ns/day, 7.463 hours/ns, 37.221 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.207 | 26.207 | 26.207 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.41206 | 0.41206 | 0.41206 | 0.0 | 1.53 Other | | 0.07321 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.254115674938, Press = 0.79160773313177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8049.9907 -8049.9907 -8123.5838 -8123.5838 284.81321 284.81321 23599.593 23599.593 434.20497 434.20497 35000 -8050.6882 -8050.6882 -8123.5289 -8123.5289 281.90089 281.90089 23610.601 23610.601 -609.60899 -609.60899 Loop time of 29.3196 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.144 hours/ns, 34.107 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.691 | 28.691 | 28.691 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074548 | 0.074548 | 0.074548 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.47067 | 0.47067 | 0.47067 | 0.0 | 1.61 Other | | 0.08328 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 68.5575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.283175327608, Press = 0.414712571291425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8050.6882 -8050.6882 -8123.5289 -8123.5289 281.90089 281.90089 23610.601 23610.601 -609.60899 -609.60899 36000 -8051.6412 -8051.6412 -8125.6715 -8125.6715 286.50487 286.50487 23628.476 23628.476 -2057.8709 -2057.8709 Loop time of 31.3235 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.701 hours/ns, 31.925 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.93 | 30.93 | 30.93 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055439 | 0.055439 | 0.055439 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28334 | 0.28334 | 0.28334 | 0.0 | 0.90 Other | | 0.0544 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 68.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.329164846493, Press = 0.715021421702065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8051.6412 -8051.6412 -8125.6715 -8125.6715 286.50487 286.50487 23628.476 23628.476 -2057.8709 -2057.8709 37000 -8044.5919 -8044.5919 -8124.0736 -8124.0736 307.60255 307.60255 23636.839 23636.839 -2765.3689 -2765.3689 Loop time of 32.439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.011 hours/ns, 30.827 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.028 | 32.028 | 32.028 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095544 | 0.095544 | 0.095544 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24203 | 0.24203 | 0.24203 | 0.0 | 0.75 Other | | 0.07348 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 68.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.393141089214, Press = 2.57978093219497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8044.5919 -8044.5919 -8124.0736 -8124.0736 307.60255 307.60255 23636.839 23636.839 -2765.3689 -2765.3689 38000 -8051.8001 -8051.8001 -8125.8929 -8125.8929 286.74658 286.74658 23605.955 23605.955 -65.585295 -65.585295 Loop time of 31.9508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.875 hours/ns, 31.298 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.57 | 31.57 | 31.57 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054036 | 0.054036 | 0.054036 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28224 | 0.28224 | 0.28224 | 0.0 | 0.88 Other | | 0.04488 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.456063611966, Press = 3.34430777467369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8051.8001 -8051.8001 -8125.8929 -8125.8929 286.74658 286.74658 23605.955 23605.955 -65.585295 -65.585295 39000 -8046.6902 -8046.6902 -8123.6712 -8123.6712 297.92422 297.92422 23588.571 23588.571 1572.9771 1572.9771 Loop time of 30.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.829 ns/day, 8.484 hours/ns, 32.743 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.002 | 30.002 | 30.002 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30084 | 0.30084 | 0.30084 | 0.0 | 0.99 Other | | 0.1235 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136978 ave 136978 max 136978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136978 Ave neighs/atom = 68.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.540636572745, Press = 2.37197464495421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8046.6902 -8046.6902 -8123.6712 -8123.6712 297.92422 297.92422 23588.571 23588.571 1572.9771 1572.9771 40000 -8049.6841 -8049.6841 -8124.4299 -8124.4299 289.27408 289.27408 23589.098 23589.098 1376.3537 1376.3537 Loop time of 29.4798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.922 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.851 | 28.851 | 28.851 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.41107 | 0.41107 | 0.41107 | 0.0 | 1.39 Other | | 0.06326 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 68.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.568145246135, Press = 1.0534486683276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8049.6841 -8049.6841 -8124.4299 -8124.4299 289.27408 289.27408 23589.098 23589.098 1376.3537 1376.3537 41000 -8053.6728 -8053.6728 -8126.3616 -8126.3616 281.31304 281.31304 23596.93 23596.93 543.98368 543.98368 Loop time of 30.5925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.824 ns/day, 8.498 hours/ns, 32.688 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.894 | 29.894 | 29.894 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23471 | 0.23471 | 0.23471 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.45065 | 0.45065 | 0.45065 | 0.0 | 1.47 Other | | 0.01305 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137134 ave 137134 max 137134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137134 Ave neighs/atom = 68.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.552860079604, Press = 0.654473686559045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8053.6728 -8053.6728 -8126.3616 -8126.3616 281.31304 281.31304 23596.93 23596.93 543.98368 543.98368 42000 -8049.3013 -8049.3013 -8125.5589 -8125.5589 295.12479 295.12479 23605.628 23605.628 -104.17089 -104.17089 Loop time of 28.3896 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.886 hours/ns, 35.224 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.873 | 27.873 | 27.873 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3195 | 0.3195 | 0.3195 | 0.0 | 1.13 Other | | 0.0132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137024 ave 137024 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137024 Ave neighs/atom = 68.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.524340348971, Press = 0.674923588920305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8049.3013 -8049.3013 -8125.5589 -8125.5589 295.12479 295.12479 23605.628 23605.628 -104.17089 -104.17089 43000 -8052.9746 -8052.9746 -8128.0151 -8128.0151 290.41438 290.41438 23603.802 23603.802 4.3067634 4.3067634 Loop time of 25.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.356 ns/day, 7.152 hours/ns, 38.837 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.317 | 25.317 | 25.317 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056183 | 0.056183 | 0.056183 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.32176 | 0.32176 | 0.32176 | 0.0 | 1.25 Other | | 0.05337 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137077 ave 137077 max 137077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137077 Ave neighs/atom = 68.5385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.490024828485, Press = 0.848782819633167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8052.9746 -8052.9746 -8128.0151 -8128.0151 290.41438 290.41438 23603.802 23603.802 4.3067634 4.3067634 44000 -8048.4741 -8048.4741 -8123.2764 -8123.2764 289.49278 289.49278 23612.455 23612.455 -816.74477 -816.74477 Loop time of 26.3428 on 1 procs for 1000 steps with 2000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.961 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.914 | 25.914 | 25.914 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094402 | 0.094402 | 0.094402 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30121 | 0.30121 | 0.30121 | 0.0 | 1.14 Other | | 0.0331 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136999 ave 136999 max 136999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136999 Ave neighs/atom = 68.4995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.4980743872, Press = 0.592936319770167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8048.4741 -8048.4741 -8123.2764 -8123.2764 289.49278 289.49278 23612.455 23612.455 -816.74477 -816.74477 45000 -8054.1896 -8054.1896 -8129.6215 -8129.6215 291.92926 291.92926 23608.004 23608.004 -449.09872 -449.09872 Loop time of 27.2714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.168 ns/day, 7.575 hours/ns, 36.668 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.866 | 26.866 | 26.866 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27496 | 0.27496 | 0.27496 | 0.0 | 1.01 Other | | 0.02399 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 68.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.472904615654, Press = 0.944983239868053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8054.1896 -8054.1896 -8129.6215 -8129.6215 291.92926 291.92926 23608.004 23608.004 -449.09872 -449.09872 46000 -8048.9957 -8048.9957 -8125.3287 -8125.3287 295.41675 295.41675 23608.011 23608.011 -327.6763 -327.6763 Loop time of 24.9876 on 1 procs for 1000 steps with 2000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.020 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.646 | 24.646 | 24.646 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074884 | 0.074884 | 0.074884 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21684 | 0.21684 | 0.21684 | 0.0 | 0.87 Other | | 0.05023 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.461171028083, Press = 1.32403955073585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8048.9957 -8048.9957 -8125.3287 -8125.3287 295.41675 295.41675 23608.011 23608.011 -327.6763 -327.6763 47000 -8052.5255 -8052.5255 -8125.5018 -8125.5018 282.42579 282.42579 23590.828 23590.828 1021.6471 1021.6471 Loop time of 25.7119 on 1 procs for 1000 steps with 2000 atoms Performance: 3.360 ns/day, 7.142 hours/ns, 38.892 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.354 | 25.354 | 25.354 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054151 | 0.054151 | 0.054151 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27021 | 0.27021 | 0.27021 | 0.0 | 1.05 Other | | 0.03341 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137046 ave 137046 max 137046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137046 Ave neighs/atom = 68.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.464681929238, Press = 1.80632543060795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8052.5255 -8052.5255 -8125.5018 -8125.5018 282.42579 282.42579 23590.828 23590.828 1021.6471 1021.6471 48000 -8049.1601 -8049.1601 -8123.3824 -8123.3824 287.24783 287.24783 23565.486 23565.486 3515.2876 3515.2876 Loop time of 25.4417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.396 ns/day, 7.067 hours/ns, 39.306 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.072 | 25.072 | 25.072 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24096 | 0.24096 | 0.24096 | 0.0 | 0.95 Other | | 0.01366 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 68.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.477862676941, Press = 1.30805255205526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8049.1601 -8049.1601 -8123.3824 -8123.3824 287.24783 287.24783 23565.486 23565.486 3515.2876 3515.2876 49000 -8050.807 -8050.807 -8124.9832 -8124.9832 287.06952 287.06952 23568.87 23568.87 3135.07 3135.07 Loop time of 23.7372 on 1 procs for 1000 steps with 2000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.128 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.399 | 23.399 | 23.399 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.80 Other | | 0.01312 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 68.6165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.502759389511, Press = -0.0206856318311086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8050.807 -8050.807 -8124.9832 -8124.9832 287.06952 287.06952 23568.87 23568.87 3135.07 3135.07 50000 -8047.0784 -8047.0784 -8126.1925 -8126.1925 306.17964 306.17964 23600.119 23600.119 478.26358 478.26358 Loop time of 21.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 4.107 ns/day, 5.843 hours/ns, 47.540 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094435 | 0.094435 | 0.094435 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19874 | 0.19874 | 0.19874 | 0.0 | 0.94 Other | | 0.03317 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137225 ave 137225 max 137225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137225 Ave neighs/atom = 68.6125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.559454709006, Press = -0.23130693418264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8047.0784 -8047.0784 -8126.1925 -8126.1925 306.17964 306.17964 23600.119 23600.119 478.26358 478.26358 51000 -8049.4687 -8049.4687 -8127.0788 -8127.0788 300.35906 300.35906 23609.749 23609.749 -479.14077 -479.14077 Loop time of 22.6209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.819 ns/day, 6.284 hours/ns, 44.207 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.199 | 22.199 | 22.199 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096154 | 0.096154 | 0.096154 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25175 | 0.25175 | 0.25175 | 0.0 | 1.11 Other | | 0.07406 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.5075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.556677464182, Press = 0.408554403134039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8049.4687 -8049.4687 -8127.0788 -8127.0788 300.35906 300.35906 23609.749 23609.749 -479.14077 -479.14077 52000 -8053.1855 -8053.1855 -8127.6842 -8127.6842 288.31751 288.31751 23608.381 23608.381 -469.62002 -469.62002 Loop time of 22.7428 on 1 procs for 1000 steps with 2000 atoms Performance: 3.799 ns/day, 6.317 hours/ns, 43.970 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.299 | 22.299 | 22.299 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11548 | 0.11548 | 0.11548 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27485 | 0.27485 | 0.27485 | 0.0 | 1.21 Other | | 0.05389 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137017 ave 137017 max 137017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137017 Ave neighs/atom = 68.5085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.564685911066, Press = 0.391599398204185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8053.1855 -8053.1855 -8127.6842 -8127.6842 288.31751 288.31751 23608.381 23608.381 -469.62002 -469.62002 53000 -8049.7984 -8049.7984 -8125.413 -8125.413 292.63627 292.63627 23612.171 23612.171 -713.95359 -713.95359 Loop time of 20.4621 on 1 procs for 1000 steps with 2000 atoms Performance: 4.222 ns/day, 5.684 hours/ns, 48.871 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.131 | 20.131 | 20.131 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055854 | 0.055854 | 0.055854 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23157 | 0.23157 | 0.23157 | 0.0 | 1.13 Other | | 0.04369 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136952 ave 136952 max 136952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136952 Ave neighs/atom = 68.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.554248900409, Press = 0.643721516410451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8049.7984 -8049.7984 -8125.413 -8125.413 292.63627 292.63627 23612.171 23612.171 -713.95359 -713.95359 54000 -8052.6524 -8052.6524 -8125.0594 -8125.0594 280.22234 280.22234 23608.246 23608.246 -473.10323 -473.10323 Loop time of 20.0572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.857 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.789 | 19.789 | 19.789 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074387 | 0.074387 | 0.074387 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.90 Other | | 0.01323 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137002 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 68.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.502003171483, Press = 1.02407048330957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8052.6524 -8052.6524 -8125.0594 -8125.0594 280.22234 280.22234 23608.246 23608.246 -473.10323 -473.10323 55000 -8049.6607 -8049.6607 -8123.7528 -8123.7528 286.74416 286.74416 23593.592 23593.592 872.22109 872.22109 Loop time of 19.7174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.717 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.439 | 19.439 | 19.439 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094251 | 0.094251 | 0.094251 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17085 | 0.17085 | 0.17085 | 0.0 | 0.87 Other | | 0.01309 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 68.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.475586655688, Press = 1.31852962850148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8049.6607 -8049.6607 -8123.7528 -8123.7528 286.74416 286.74416 23593.592 23593.592 872.22109 872.22109 56000 -8053.6058 -8053.6058 -8125.1815 -8125.1815 277.00532 277.00532 23571.413 23571.413 2873.6615 2873.6615 Loop time of 20.0825 on 1 procs for 1000 steps with 2000 atoms Performance: 4.302 ns/day, 5.578 hours/ns, 49.795 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.796 | 19.796 | 19.796 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16974 | 0.16974 | 0.16974 | 0.0 | 0.85 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137076 ave 137076 max 137076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137076 Ave neighs/atom = 68.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.475826963238, Press = 0.996087546417656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8053.6058 -8053.6058 -8125.1815 -8125.1815 277.00532 277.00532 23571.413 23571.413 2873.6615 2873.6615 57000 -8049.2147 -8049.2147 -8124.0273 -8124.0273 289.53246 289.53246 23566.667 23566.667 3456.9657 3456.9657 Loop time of 19.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.147 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.631 | 19.631 | 19.631 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09405 | 0.09405 | 0.09405 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19983 | 0.19983 | 0.19983 | 0.0 | 1.00 Other | | 0.01609 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137178 ave 137178 max 137178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137178 Ave neighs/atom = 68.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.451239587944, Press = -0.123443590922385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8049.2147 -8049.2147 -8124.0273 -8124.0273 289.53246 289.53246 23566.667 23566.667 3456.9657 3456.9657 58000 -8050.6025 -8050.6025 -8127.6814 -8127.6814 298.30336 298.30336 23592.828 23592.828 1023.5557 1023.5557 Loop time of 19.5894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.048 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.287 | 19.287 | 19.287 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094744 | 0.094744 | 0.094744 | 0.0 | 0.48 Output | 0.010153 | 0.010153 | 0.010153 | 0.0 | 0.05 Modify | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.84 Other | | 0.03346 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137201 ave 137201 max 137201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137201 Ave neighs/atom = 68.6005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.459731703078, Press = -0.794719269565123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8050.6025 -8050.6025 -8127.6814 -8127.6814 298.30336 298.30336 23592.828 23592.828 1023.5557 1023.5557 59000 -8049.9375 -8049.9375 -8126.2835 -8126.2835 295.46702 295.46702 23610.885 23610.885 -655.57656 -655.57656 Loop time of 18.8578 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.029 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094104 | 0.094104 | 0.094104 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19009 | 0.19009 | 0.19009 | 0.0 | 1.01 Other | | 0.01333 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 68.5265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.485139365459, Press = -0.207632928993803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8049.9375 -8049.9375 -8126.2835 -8126.2835 295.46702 295.46702 23610.885 23610.885 -655.57656 -655.57656 60000 -8052.4063 -8052.4063 -8127.7632 -8127.7632 291.63896 291.63896 23611.47 23611.47 -814.13004 -814.13004 Loop time of 20.2386 on 1 procs for 1000 steps with 2000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.410 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.857 | 19.857 | 19.857 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075659 | 0.075659 | 0.075659 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25209 | 0.25209 | 0.25209 | 0.0 | 1.25 Other | | 0.05365 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136955 ave 136955 max 136955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136955 Ave neighs/atom = 68.4775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.489153970681, Press = 0.25460790385982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8052.4063 -8052.4063 -8127.7632 -8127.7632 291.63896 291.63896 23611.47 23611.47 -814.13004 -814.13004 61000 -8050.3791 -8050.3791 -8126.69 -8126.69 295.3311 295.3311 23611.637 23611.637 -724.60533 -724.60533 Loop time of 19.0235 on 1 procs for 1000 steps with 2000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.567 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075107 | 0.075107 | 0.075107 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23853 | 0.23853 | 0.23853 | 0.0 | 1.25 Other | | 0.01397 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 68.4825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.510476955881, Press = 0.56964298783271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8050.3791 -8050.3791 -8126.69 -8126.69 295.3311 295.3311 23611.637 23611.637 -724.60533 -724.60533 62000 -8050.0389 -8050.0389 -8125.0021 -8125.0021 290.11545 290.11545 23608.658 23608.658 -311.22633 -311.22633 Loop time of 20.5535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.653 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.169 | 20.169 | 20.169 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095705 | 0.095705 | 0.095705 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2752 | 0.2752 | 0.2752 | 0.0 | 1.34 Other | | 0.0136 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136972 ave 136972 max 136972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136972 Ave neighs/atom = 68.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.479961535688, Press = 1.0553762170352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8050.0389 -8050.0389 -8125.0021 -8125.0021 290.11545 290.11545 23608.658 23608.658 -311.22633 -311.22633 63000 -8054.6365 -8054.6365 -8128.9594 -8128.9594 287.63734 287.63734 23583.826 23583.826 1592.9384 1592.9384 Loop time of 18.6581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.631 ns/day, 5.183 hours/ns, 53.596 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060146 | 0.060146 | 0.060146 | 0.0 | 0.32 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.25143 | 0.25143 | 0.25143 | 0.0 | 1.35 Other | | 0.09385 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137087 ave 137087 max 137087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137087 Ave neighs/atom = 68.5435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.465450677666, Press = 1.46519538039839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8054.6365 -8054.6365 -8128.9594 -8128.9594 287.63734 287.63734 23583.826 23583.826 1592.9384 1592.9384 64000 -8049.2391 -8049.2391 -8123.9253 -8123.9253 289.04298 289.04298 23568.183 23568.183 3386.1405 3386.1405 Loop time of 23.7823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.048 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.341 | 23.341 | 23.341 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078047 | 0.078047 | 0.078047 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34861 | 0.34861 | 0.34861 | 0.0 | 1.47 Other | | 0.0147 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137014 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 68.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.45546069198, Press = 0.797543896624794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8049.2391 -8049.2391 -8123.9253 -8123.9253 289.04298 289.04298 23568.183 23568.183 3386.1405 3386.1405 65000 -8050.5725 -8050.5725 -8125.7232 -8125.7232 290.84096 290.84096 23577.245 23577.245 2299.2367 2299.2367 Loop time of 23.9392 on 1 procs for 1000 steps with 2000 atoms Performance: 3.609 ns/day, 6.650 hours/ns, 41.772 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.512 | 23.512 | 23.512 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 0.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2951 | 0.2951 | 0.2951 | 0.0 | 1.23 Other | | 0.01488 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 68.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.45173246569, Press = 0.0193096003000795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8050.5725 -8050.5725 -8125.7232 -8125.7232 290.84096 290.84096 23577.245 23577.245 2299.2367 2299.2367 66000 -8053.2798 -8053.2798 -8126.9493 -8126.9493 285.10826 285.10826 23599.683 23599.683 108.04721 108.04721 Loop time of 22.8959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.774 ns/day, 6.360 hours/ns, 43.676 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.451 | 22.451 | 22.451 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096895 | 0.096895 | 0.096895 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29321 | 0.29321 | 0.29321 | 0.0 | 1.28 Other | | 0.05443 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137102 ave 137102 max 137102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137102 Ave neighs/atom = 68.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.444058108104, Press = -0.293887104205115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8053.2798 -8053.2798 -8126.9493 -8126.9493 285.10826 285.10826 23599.683 23599.683 108.04721 108.04721 67000 -8048.0704 -8048.0704 -8124.6071 -8124.6071 296.20472 296.20472 23608.89 23608.89 -283.1949 -283.1949 Loop time of 23.4264 on 1 procs for 1000 steps with 2000 atoms Performance: 3.688 ns/day, 6.507 hours/ns, 42.687 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.033 | 23.033 | 23.033 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1374 | 0.1374 | 0.1374 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24175 | 0.24175 | 0.24175 | 0.0 | 1.03 Other | | 0.0143 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137047 ave 137047 max 137047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137047 Ave neighs/atom = 68.5235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.449761975688, Press = 0.0479039027085911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8048.0704 -8048.0704 -8124.6071 -8124.6071 296.20472 296.20472 23608.89 23608.89 -283.1949 -283.1949 68000 -8049.95 -8049.95 -8124.9185 -8124.9185 290.13599 290.13599 23609.806 23609.806 -589.02224 -589.02224 Loop time of 21.9261 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.091 hours/ns, 45.608 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.555 | 21.555 | 21.555 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096634 | 0.096634 | 0.096634 | 0.0 | 0.44 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.22087 | 0.22087 | 0.22087 | 0.0 | 1.01 Other | | 0.05362 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 68.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.480785709443, Press = 0.251948597473859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8049.95 -8049.95 -8124.9185 -8124.9185 290.13599 290.13599 23609.806 23609.806 -589.02224 -589.02224 69000 -8051.4512 -8051.4512 -8127.5005 -8127.5005 294.31875 294.31875 23613.104 23613.104 -934.62601 -934.62601 Loop time of 22.6576 on 1 procs for 1000 steps with 2000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.135 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.309 | 22.309 | 22.309 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23545 | 0.23545 | 0.23545 | 0.0 | 1.04 Other | | 0.07502 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.533305312576, Press = 0.391041197464871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8051.4512 -8051.4512 -8127.5005 -8127.5005 294.31875 294.31875 23613.104 23613.104 -934.62601 -934.62601 70000 -8049.2101 -8049.2101 -8124.0474 -8124.0474 289.62811 289.62811 23612.647 23612.647 -760.65414 -760.65414 Loop time of 21.9814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.931 ns/day, 6.106 hours/ns, 45.493 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.648 | 21.648 | 21.648 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.58 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1729 | 0.1729 | 0.1729 | 0.0 | 0.79 Other | | 0.03424 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136990 ave 136990 max 136990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136990 Ave neighs/atom = 68.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.548732240687, Press = 0.999157966931001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8049.2101 -8049.2101 -8124.0474 -8124.0474 289.62811 289.62811 23612.647 23612.647 -760.65414 -760.65414 71000 -8049.7652 -8049.7652 -8124.8027 -8124.8027 290.40296 290.40296 23586.639 23586.639 1601.746 1601.746 Loop time of 21.0523 on 1 procs for 1000 steps with 2000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.501 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.66 | 20.66 | 20.66 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055769 | 0.055769 | 0.055769 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32218 | 0.32218 | 0.32218 | 0.0 | 1.53 Other | | 0.01392 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.558191632655, Press = 1.34868957560079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8049.7652 -8049.7652 -8124.8027 -8124.8027 290.40296 290.40296 23586.639 23586.639 1601.746 1601.746 72000 -8050.605 -8050.605 -8126.4223 -8126.4223 293.42091 293.42091 23562.674 23562.674 3626.5966 3626.5966 Loop time of 21.0077 on 1 procs for 1000 steps with 2000 atoms Performance: 4.113 ns/day, 5.835 hours/ns, 47.602 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.621 | 20.621 | 20.621 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096954 | 0.096954 | 0.096954 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27606 | 0.27606 | 0.27606 | 0.0 | 1.31 Other | | 0.01402 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137105 ave 137105 max 137105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137105 Ave neighs/atom = 68.5525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.577706273102, Press = 0.680859617617668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8050.605 -8050.605 -8126.4223 -8126.4223 293.42091 293.42091 23562.674 23562.674 3626.5966 3626.5966 73000 -8051.5802 -8051.5802 -8128.3428 -8128.3428 297.07944 297.07944 23581.179 23581.179 1880.9542 1880.9542 Loop time of 20.4405 on 1 procs for 1000 steps with 2000 atoms Performance: 4.227 ns/day, 5.678 hours/ns, 48.923 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.074 | 20.074 | 20.074 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.67 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.19589 | 0.19589 | 0.19589 | 0.0 | 0.96 Other | | 0.03382 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137202 ave 137202 max 137202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137202 Ave neighs/atom = 68.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.57231024784, Press = -0.0641960978937658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8051.5802 -8051.5802 -8128.3428 -8128.3428 297.07944 297.07944 23581.179 23581.179 1880.9542 1880.9542 74000 -8054.5565 -8054.5565 -8128.7756 -8128.7756 287.23584 287.23584 23592.992 23592.992 869.26045 869.26045 Loop time of 19.6911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.784 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.359 | 19.359 | 19.359 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085874 | 0.085874 | 0.085874 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23244 | 0.23244 | 0.23244 | 0.0 | 1.18 Other | | 0.01386 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137122 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.575047505929, Press = -0.225232803285618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8054.5565 -8054.5565 -8128.7756 -8128.7756 287.23584 287.23584 23592.992 23592.992 869.26045 869.26045 75000 -8050.1047 -8050.1047 -8124.5061 -8124.5061 287.94126 287.94126 23608.927 23608.927 -550.67 -550.67 Loop time of 18.3039 on 1 procs for 1000 steps with 2000 atoms Performance: 4.720 ns/day, 5.084 hours/ns, 54.633 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036312 | 0.036312 | 0.036312 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22274 | 0.22274 | 0.22274 | 0.0 | 1.22 Other | | 0.0137 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137026 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.543770351169, Press = -0.0458681435596354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8050.1047 -8050.1047 -8124.5061 -8124.5061 287.94126 287.94126 23608.927 23608.927 -550.67 -550.67 76000 -8051.3489 -8051.3489 -8124.2528 -8124.2528 282.14572 282.14572 23613.731 23613.731 -853.22073 -853.22073 Loop time of 18.3563 on 1 procs for 1000 steps with 2000 atoms Performance: 4.707 ns/day, 5.099 hours/ns, 54.477 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076908 | 0.076908 | 0.076908 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23887 | 0.23887 | 0.23887 | 0.0 | 1.30 Other | | 0.04475 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137127 ave 137127 max 137127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137127 Ave neighs/atom = 68.5635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.560389843751, Press = 0.0128575881773792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8051.3489 -8051.3489 -8124.2528 -8124.2528 282.14572 282.14572 23613.731 23613.731 -853.22073 -853.22073 77000 -8047.7837 -8047.7837 -8125.8201 -8125.8201 302.0092 302.0092 23631.281 23631.281 -2251.9536 -2251.9536 Loop time of 18.4373 on 1 procs for 1000 steps with 2000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.238 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17336 | 0.17336 | 0.17336 | 0.0 | 0.94 Other | | 0.03512 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137012 ave 137012 max 137012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137012 Ave neighs/atom = 68.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592749802809, Press = 0.556261217470348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8047.7837 -8047.7837 -8125.8201 -8125.8201 302.0092 302.0092 23631.281 23631.281 -2251.9536 -2251.9536 78000 -8052.3911 -8052.3911 -8128.2334 -8128.2334 293.51757 293.51757 23615.942 23615.942 -1157.294 -1157.294 Loop time of 19.1958 on 1 procs for 1000 steps with 2000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.095 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.887 | 18.887 | 18.887 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098284 | 0.098284 | 0.098284 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19628 | 0.19628 | 0.19628 | 0.0 | 1.02 Other | | 0.01443 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 68.4605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.602097988085, Press = 1.42813066289929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8052.3911 -8052.3911 -8128.2334 -8128.2334 293.51757 293.51757 23615.942 23615.942 -1157.294 -1157.294 79000 -8050.5983 -8050.5983 -8126.8165 -8126.8165 294.97213 294.97213 23586.079 23586.079 1573.1551 1573.1551 Loop time of 18.9733 on 1 procs for 1000 steps with 2000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.706 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.63 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.20657 | 0.20657 | 0.20657 | 0.0 | 1.09 Other | | 0.05452 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.59582230381, Press = 1.06840030022173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8050.5983 -8050.5983 -8126.8165 -8126.8165 294.97213 294.97213 23586.079 23586.079 1573.1551 1573.1551 80000 -8051.2931 -8051.2931 -8127.4918 -8127.4918 294.89674 294.89674 23586.459 23586.459 1528.1817 1528.1817 Loop time of 18.0201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.795 ns/day, 5.006 hours/ns, 55.494 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.717 | 17.717 | 17.717 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076815 | 0.076815 | 0.076815 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21216 | 0.21216 | 0.21216 | 0.0 | 1.18 Other | | 0.01391 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137001 ave 137001 max 137001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137001 Ave neighs/atom = 68.5005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.586498169336, Press = 0.410467350357461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8051.2931 -8051.2931 -8127.4918 -8127.4918 294.89674 294.89674 23586.459 23586.459 1528.1817 1528.1817 81000 -8048.9863 -8048.9863 -8125.1479 -8125.1479 294.75331 294.75331 23594.842 23594.842 936.61165 936.61165 Loop time of 18.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.776 ns/day, 5.026 hours/ns, 55.272 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.829 | 17.829 | 17.829 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077897 | 0.077897 | 0.077897 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15187 | 0.15187 | 0.15187 | 0.0 | 0.84 Other | | 0.03395 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137073 ave 137073 max 137073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137073 Ave neighs/atom = 68.5365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.560725428106, Press = 0.124910203254678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8048.9863 -8048.9863 -8125.1479 -8125.1479 294.75331 294.75331 23594.842 23594.842 936.61165 936.61165 82000 -8051.6208 -8051.6208 -8126.5339 -8126.5339 289.92133 289.92133 23596.448 23596.448 671.61987 671.61987 Loop time of 18.0298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.792 ns/day, 5.008 hours/ns, 55.464 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.757 | 17.757 | 17.757 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076388 | 0.076388 | 0.076388 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1727 | 0.1727 | 0.1727 | 0.0 | 0.96 Other | | 0.02362 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137079 ave 137079 max 137079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137079 Ave neighs/atom = 68.5395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.55640334112, Press = -0.23777984456193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8051.6208 -8051.6208 -8126.5339 -8126.5339 289.92133 289.92133 23596.448 23596.448 671.61987 671.61987 83000 -8050.2724 -8050.2724 -8123.8644 -8123.8644 284.80839 284.80839 23627.642 23627.642 -2086.0807 -2086.0807 Loop time of 17.9759 on 1 procs for 1000 steps with 2000 atoms Performance: 4.806 ns/day, 4.993 hours/ns, 55.630 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.675 | 17.675 | 17.675 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095202 | 0.095202 | 0.095202 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.84 Other | | 0.05429 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137000 ave 137000 max 137000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137000 Ave neighs/atom = 68.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.598049428254, Press = -1.22732251704287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8050.2724 -8050.2724 -8123.8644 -8123.8644 284.80839 284.80839 23627.642 23627.642 -2086.0807 -2086.0807 84000 -8046.3811 -8046.3811 -8124.5726 -8124.5726 302.6089 302.6089 23644.774 23644.774 -3516.2075 -3516.2075 Loop time of 17.4101 on 1 procs for 1000 steps with 2000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.438 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.188 | 17.188 | 17.188 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036363 | 0.036363 | 0.036363 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.87 Other | | 0.03402 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.624212508273, Press = -0.221151510902187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8046.3811 -8046.3811 -8124.5726 -8124.5726 302.6089 302.6089 23644.774 23644.774 -3516.2075 -3516.2075 85000 -8051.8034 -8051.8034 -8126.0577 -8126.0577 287.37186 287.37186 23624.82 23624.82 -1822.4632 -1822.4632 Loop time of 16.08 on 1 procs for 1000 steps with 2000 atoms Performance: 5.373 ns/day, 4.467 hours/ns, 62.189 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18441 | 0.18441 | 0.18441 | 0.0 | 1.15 Other | | 0.03411 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.652629389085, Press = 0.339057490285381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8051.8034 -8051.8034 -8126.0577 -8126.0577 287.37186 287.37186 23624.82 23624.82 -1822.4632 -1822.4632 86000 -8049.4071 -8049.4071 -8124.2954 -8124.2954 289.82539 289.82539 23612.632 23612.632 -745.92179 -745.92179 Loop time of 16.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 5.276 ns/day, 4.549 hours/ns, 61.066 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.111 | 16.111 | 16.111 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057108 | 0.057108 | 0.057108 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17348 | 0.17348 | 0.17348 | 0.0 | 1.06 Other | | 0.03412 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.674933561016, Press = 0.559022195151032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8049.4071 -8049.4071 -8124.2954 -8124.2954 289.82539 289.82539 23612.632 23612.632 -745.92179 -745.92179 87000 -8049.8468 -8049.8468 -8126.1943 -8126.1943 295.47296 295.47296 23594.959 23594.959 718.32125 718.32125 Loop time of 15.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.546 ns/day, 4.328 hours/ns, 64.188 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.292 | 15.292 | 15.292 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061051 | 0.061051 | 0.061051 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21253 | 0.21253 | 0.21253 | 0.0 | 1.36 Other | | 0.01352 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137049 ave 137049 max 137049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137049 Ave neighs/atom = 68.5245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.693300327346, Press = 0.69494173219872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8049.8468 -8049.8468 -8126.1943 -8126.1943 295.47296 295.47296 23594.959 23594.959 718.32125 718.32125 88000 -8050.254 -8050.254 -8125.8671 -8125.8671 292.63084 292.63084 23568.435 23568.435 3143.3638 3143.3638 Loop time of 15.1748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.899 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.892 | 14.892 | 14.892 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03626 | 0.03626 | 0.03626 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23275 | 0.23275 | 0.23275 | 0.0 | 1.53 Other | | 0.01396 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.728971093069, Press = 0.610886518363775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8050.254 -8050.254 -8125.8671 -8125.8671 292.63084 292.63084 23568.435 23568.435 3143.3638 3143.3638 89000 -8052.7531 -8052.7531 -8128.2272 -8128.2272 292.09248 292.09248 23551.873 23551.873 4569.6983 4569.6983 Loop time of 16.4227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.261 ns/day, 4.562 hours/ns, 60.891 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076008 | 0.076008 | 0.076008 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17149 | 0.17149 | 0.17149 | 0.0 | 1.04 Other | | 0.03387 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137241 ave 137241 max 137241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137241 Ave neighs/atom = 68.6205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.72010449085, Press = -0.124086466692918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8052.7531 -8052.7531 -8128.2272 -8128.2272 292.09248 292.09248 23551.873 23551.873 4569.6983 4569.6983 90000 -8051.1361 -8051.1361 -8127.9277 -8127.9277 297.19158 297.19158 23596.629 23596.629 581.06989 581.06989 Loop time of 13.8752 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.071 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.613 | 13.613 | 13.613 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076026 | 0.076026 | 0.076026 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 1.10 Other | | 0.03378 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137143 ave 137143 max 137143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137143 Ave neighs/atom = 68.5715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.726660585298, Press = -0.42312931501413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8051.1361 -8051.1361 -8127.9277 -8127.9277 297.19158 297.19158 23596.629 23596.629 581.06989 581.06989 91000 -8046.7805 -8046.7805 -8124.8412 -8124.8412 302.10288 302.10288 23611.756 23611.756 -572.31623 -572.31623 Loop time of 16.0582 on 1 procs for 1000 steps with 2000 atoms Performance: 5.380 ns/day, 4.461 hours/ns, 62.273 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.816 | 15.816 | 15.816 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076553 | 0.076553 | 0.076553 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.95 Other | | 0.01372 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136974 ave 136974 max 136974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136974 Ave neighs/atom = 68.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.744130177274, Press = -0.17522730897157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8046.7805 -8046.7805 -8124.8412 -8124.8412 302.10288 302.10288 23611.756 23611.756 -572.31623 -572.31623 92000 -8051.227 -8051.227 -8125.1378 -8125.1378 286.04241 286.04241 23622.211 23622.211 -1775.8326 -1775.8326 Loop time of 15.0143 on 1 procs for 1000 steps with 2000 atoms Performance: 5.755 ns/day, 4.171 hours/ns, 66.603 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.766 | 14.766 | 14.766 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08184 | 0.08184 | 0.08184 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 1.02 Other | | 0.01375 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 68.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76979752419, Press = -0.0990539803194391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8051.227 -8051.227 -8125.1378 -8125.1378 286.04241 286.04241 23622.211 23622.211 -1775.8326 -1775.8326 93000 -8047.6755 -8047.6755 -8123.507 -8123.507 293.47565 293.47565 23642.914 23642.914 -3434.3707 -3434.3707 Loop time of 14.9693 on 1 procs for 1000 steps with 2000 atoms Performance: 5.772 ns/day, 4.158 hours/ns, 66.803 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.747 | 14.747 | 14.747 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076048 | 0.076048 | 0.076048 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.89 Other | | 0.01385 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 68.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.802675227111, Press = 0.247862976460022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8047.6755 -8047.6755 -8123.507 -8123.507 293.47565 293.47565 23642.914 23642.914 -3434.3707 -3434.3707 94000 -8048.2528 -8048.2528 -8125.1019 -8125.1019 297.41414 297.41414 23633.56 23633.56 -2421.7138 -2421.7138 Loop time of 13.8991 on 1 procs for 1000 steps with 2000 atoms Performance: 6.216 ns/day, 3.861 hours/ns, 71.947 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.676 | 13.676 | 13.676 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072828 | 0.072828 | 0.072828 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.83 Other | | 0.03486 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136980 ave 136980 max 136980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136980 Ave neighs/atom = 68.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.815345904396, Press = 1.63294991674222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8048.2528 -8048.2528 -8125.1019 -8125.1019 297.41414 297.41414 23633.56 23633.56 -2421.7138 -2421.7138 95000 -8051.6295 -8051.6295 -8125.23 -8125.23 284.8414 284.8414 23593.441 23593.441 718.91793 718.91793 Loop time of 18.193 on 1 procs for 1000 steps with 2000 atoms Performance: 4.749 ns/day, 5.054 hours/ns, 54.966 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19908 | 0.19908 | 0.19908 | 0.0 | 1.09 Other | | 0.01557 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136955 ave 136955 max 136955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136955 Ave neighs/atom = 68.4775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805263346577, Press = 1.10682732130697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8051.6295 -8051.6295 -8125.23 -8125.23 284.8414 284.8414 23593.441 23593.441 718.91793 718.91793 96000 -8049.8045 -8049.8045 -8127.3654 -8127.3654 300.16895 300.16895 23580.643 23580.643 2009.8787 2009.8787 Loop time of 18.7188 on 1 procs for 1000 steps with 2000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.422 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.487 | 18.487 | 18.487 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05922 | 0.05922 | 0.05922 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.84 Other | | 0.01558 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137070 ave 137070 max 137070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137070 Ave neighs/atom = 68.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.791304723543, Press = 0.606148324406627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8049.8045 -8049.8045 -8127.3654 -8127.3654 300.16895 300.16895 23580.643 23580.643 2009.8787 2009.8787 97000 -8055.4846 -8055.4846 -8130.214 -8130.214 289.21018 289.21018 23576.557 23576.557 2168.5782 2168.5782 Loop time of 18.4474 on 1 procs for 1000 steps with 2000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.208 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.157 | 18.157 | 18.157 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079339 | 0.079339 | 0.079339 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19547 | 0.19547 | 0.19547 | 0.0 | 1.06 Other | | 0.01516 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137184 ave 137184 max 137184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137184 Ave neighs/atom = 68.592 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.771784387066, Press = 0.252098030616891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8055.4846 -8055.4846 -8130.214 -8130.214 289.21018 289.21018 23576.557 23576.557 2168.5782 2168.5782 98000 -8049.3516 -8049.3516 -8126.3124 -8126.3124 297.84626 297.84626 23594.653 23594.653 699.65802 699.65802 Loop time of 18.3189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.588 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17909 | 0.17909 | 0.17909 | 0.0 | 0.98 Other | | 0.0151 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 68.5095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.765886925494, Press = -0.214398563682606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8049.3516 -8049.3516 -8126.3124 -8126.3124 297.84626 297.84626 23594.653 23594.653 699.65802 699.65802 99000 -8052.9415 -8052.9415 -8128.8969 -8128.8969 293.95525 293.95525 23615.459 23615.459 -1284.1334 -1284.1334 Loop time of 18.7709 on 1 procs for 1000 steps with 2000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.274 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079383 | 0.079383 | 0.079383 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1769 | 0.1769 | 0.1769 | 0.0 | 0.94 Other | | 0.0557 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137085 ave 137085 max 137085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137085 Ave neighs/atom = 68.5425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.747535127753, Press = -0.388512052141878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8052.9415 -8052.9415 -8128.8969 -8128.8969 293.95525 293.95525 23615.459 23615.459 -1284.1334 -1284.1334 100000 -8051.2384 -8051.2384 -8126.3143 -8126.3143 290.55126 290.55126 23651.808 23651.808 -4457.7965 -4457.7965 Loop time of 18.2204 on 1 procs for 1000 steps with 2000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.883 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098721 | 0.098721 | 0.098721 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.91 Other | | 0.03497 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 68.4605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.762399011398, Press = -0.314375574782121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8051.2384 -8051.2384 -8126.3143 -8126.3143 290.55126 290.55126 23651.808 23651.808 -4457.7965 -4457.7965 101000 -8046.8958 -8046.8958 -8124.0505 -8124.0505 298.59664 298.59664 23637.574 23637.574 -2889.05 -2889.05 Loop time of 18.2837 on 1 procs for 1000 steps with 2000 atoms Performance: 4.726 ns/day, 5.079 hours/ns, 54.693 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.988 | 17.988 | 17.988 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058273 | 0.058273 | 0.058273 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20153 | 0.20153 | 0.20153 | 0.0 | 1.10 Other | | 0.03598 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136866 ave 136866 max 136866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136866 Ave neighs/atom = 68.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.78874941333, Press = 0.556160082219229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8046.8958 -8046.8958 -8124.0505 -8124.0505 298.59664 298.59664 23637.574 23637.574 -2889.05 -2889.05 102000 -8051.7722 -8051.7722 -8128.0118 -8128.0118 295.05494 295.05494 23608.709 23608.709 -565.92306 -565.92306 Loop time of 18.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.109 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1568 | 0.1568 | 0.1568 | 0.0 | 0.85 Other | | 0.0554 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 68.4925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.809340878055, Press = 0.719819060258106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8051.7722 -8051.7722 -8128.0118 -8128.0118 295.05494 295.05494 23608.709 23608.709 -565.92306 -565.92306 103000 -8048.9243 -8048.9243 -8124.1837 -8124.1837 291.26149 291.26149 23594.972 23594.972 875.88074 875.88074 Loop time of 18.6949 on 1 procs for 1000 steps with 2000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.491 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.392 | 18.392 | 18.392 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079278 | 0.079278 | 0.079278 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 1.01 Other | | 0.03553 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137009 ave 137009 max 137009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137009 Ave neighs/atom = 68.5045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831932356056, Press = 0.671083209723349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8048.9243 -8048.9243 -8124.1837 -8124.1837 291.26149 291.26149 23594.972 23594.972 875.88074 875.88074 104000 -8049.878 -8049.878 -8125.9321 -8125.9321 294.33716 294.33716 23581.621 23581.621 1949.0005 1949.0005 Loop time of 18.3414 on 1 procs for 1000 steps with 2000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.521 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.032 | 18.032 | 18.032 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.65 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17477 | 0.17477 | 0.17477 | 0.0 | 0.95 Other | | 0.01551 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 68.5535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816326646516, Press = 0.573155339849387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8049.878 -8049.878 -8125.9321 -8125.9321 294.33716 294.33716 23581.621 23581.621 1949.0005 1949.0005 105000 -8054.1625 -8054.1625 -8128.313 -8128.313 286.97013 286.97013 23564.216 23564.216 3416.7563 3416.7563 Loop time of 18.2271 on 1 procs for 1000 steps with 2000 atoms Performance: 4.740 ns/day, 5.063 hours/ns, 54.863 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.939 | 17.939 | 17.939 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078359 | 0.078359 | 0.078359 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19429 | 0.19429 | 0.19429 | 0.0 | 1.07 Other | | 0.01524 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137151 ave 137151 max 137151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137151 Ave neighs/atom = 68.5755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800056814682, Press = 0.15951562795286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8054.1625 -8054.1625 -8128.313 -8128.313 286.97013 286.97013 23564.216 23564.216 3416.7563 3416.7563 106000 -8050.151 -8050.151 -8125.2503 -8125.2503 290.64203 290.64203 23575.191 23575.191 2459.0299 2459.0299 Loop time of 18.7804 on 1 procs for 1000 steps with 2000 atoms Performance: 4.601 ns/day, 5.217 hours/ns, 53.247 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.506 | 18.506 | 18.506 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080136 | 0.080136 | 0.080136 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17892 | 0.17892 | 0.17892 | 0.0 | 0.95 Other | | 0.01559 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.798547028336, Press = -0.898746534807335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8050.151 -8050.151 -8125.2503 -8125.2503 290.64203 290.64203 23575.191 23575.191 2459.0299 2459.0299 107000 -8051.8954 -8051.8954 -8125.9842 -8125.9842 286.73109 286.73109 23614.135 23614.135 -1023.4352 -1023.4352 Loop time of 18.3608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.464 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078737 | 0.078737 | 0.078737 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15662 | 0.15662 | 0.15662 | 0.0 | 0.85 Other | | 0.03537 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 68.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.794928526196, Press = -0.12554515031452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8051.8954 -8051.8954 -8125.9842 -8125.9842 286.73109 286.73109 23614.135 23614.135 -1023.4352 -1023.4352 108000 -8049.319 -8049.319 -8126.3286 -8126.3286 298.03519 298.03519 23616.852 23616.852 -1106.1782 -1106.1782 Loop time of 18.2025 on 1 procs for 1000 steps with 2000 atoms Performance: 4.747 ns/day, 5.056 hours/ns, 54.937 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.854 | 17.854 | 17.854 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098206 | 0.098206 | 0.098206 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19461 | 0.19461 | 0.19461 | 0.0 | 1.07 Other | | 0.05536 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823414531637, Press = 0.10861327721086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8049.319 -8049.319 -8126.3286 -8126.3286 298.03519 298.03519 23616.852 23616.852 -1106.1782 -1106.1782 109000 -8049.6195 -8049.6195 -8127.0592 -8127.0592 299.69944 299.69944 23621.59 23621.59 -1598.621 -1598.621 Loop time of 18.3533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.486 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19664 | 0.19664 | 0.19664 | 0.0 | 1.07 Other | | 0.01561 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 68.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841420626514, Press = 0.437300232931906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8049.6195 -8049.6195 -8127.0592 -8127.0592 299.69944 299.69944 23621.59 23621.59 -1598.621 -1598.621 110000 -8053.8555 -8053.8555 -8127.3946 -8127.3946 284.60387 284.60387 23618.145 23618.145 -1484.7338 -1484.7338 Loop time of 18.0669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.350 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.84 | 17.84 | 17.84 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038147 | 0.038147 | 0.038147 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13397 | 0.13397 | 0.13397 | 0.0 | 0.74 Other | | 0.05524 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8470176941, Press = 0.827583346089354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8053.8555 -8053.8555 -8127.3946 -8127.3946 284.60387 284.60387 23618.145 23618.145 -1484.7338 -1484.7338 111000 -8049.4597 -8049.4597 -8125.2861 -8125.2861 293.45592 293.45592 23587.199 23587.199 1532.3532 1532.3532 Loop time of 18.4529 on 1 procs for 1000 steps with 2000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.192 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038465 | 0.038465 | 0.038465 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 0.92 Other | | 0.01509 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136978 ave 136978 max 136978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136978 Ave neighs/atom = 68.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840912808623, Press = 1.41422103969282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8049.4597 -8049.4597 -8125.2861 -8125.2861 293.45592 293.45592 23587.199 23587.199 1532.3532 1532.3532 112000 -8050.9714 -8050.9714 -8125.7148 -8125.7148 289.26465 289.26465 23571.035 23571.035 2913.3306 2913.3306 Loop time of 17.599 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.821 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036943 | 0.036943 | 0.036943 | 0.0 | 0.21 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2148 | 0.2148 | 0.2148 | 0.0 | 1.22 Other | | 0.03489 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137135 ave 137135 max 137135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137135 Ave neighs/atom = 68.5675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.862710702998, Press = 0.719289382498414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8050.9714 -8050.9714 -8125.7148 -8125.7148 289.26465 289.26465 23571.035 23571.035 2913.3306 2913.3306 113000 -8048.6833 -8048.6833 -8125.1607 -8125.1607 295.97564 295.97564 23585.915 23585.915 1723.9654 1723.9654 Loop time of 18.6609 on 1 procs for 1000 steps with 2000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.588 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.347 | 18.347 | 18.347 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091081 | 0.091081 | 0.091081 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2071 | 0.2071 | 0.2071 | 0.0 | 1.11 Other | | 0.01557 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137156 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 68.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.87547790945, Press = 0.273879834726362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8048.6833 -8048.6833 -8125.1607 -8125.1607 295.97564 295.97564 23585.915 23585.915 1723.9654 1723.9654 114000 -8053.3828 -8053.3828 -8127.9671 -8127.9671 288.64894 288.64894 23599.861 23599.861 271.31976 271.31976 Loop time of 17.1248 on 1 procs for 1000 steps with 2000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.395 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.84 | 16.84 | 16.84 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057356 | 0.057356 | 0.057356 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21302 | 0.21302 | 0.21302 | 0.0 | 1.24 Other | | 0.0142 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137095 ave 137095 max 137095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137095 Ave neighs/atom = 68.5475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.87495403387, Press = 0.0581076074705912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8053.3828 -8053.3828 -8127.9671 -8127.9671 288.64894 288.64894 23599.861 23599.861 271.31976 271.31976 115000 -8049.4131 -8049.4131 -8124.7414 -8124.7414 291.52833 291.52833 23621.081 23621.081 -1392.4446 -1392.4446 Loop time of 14.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.800 ns/day, 4.138 hours/ns, 67.127 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.661 | 14.661 | 14.661 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047827 | 0.047827 | 0.047827 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 1.03 Other | | 0.03466 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136991 ave 136991 max 136991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136991 Ave neighs/atom = 68.4955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857345461117, Press = -0.0146611284062382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8049.4131 -8049.4131 -8124.7414 -8124.7414 291.52833 291.52833 23621.081 23621.081 -1392.4446 -1392.4446 116000 -8050.2569 -8050.2569 -8126.4669 -8126.4669 294.94069 294.94069 23645.026 23645.026 -3606.6327 -3606.6327 Loop time of 13.861 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.850 hours/ns, 72.145 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.674 | 13.674 | 13.674 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037583 | 0.037583 | 0.037583 | 0.0 | 0.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.13433 | 0.13433 | 0.13433 | 0.0 | 0.97 Other | | 0.01467 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136991 ave 136991 max 136991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136991 Ave neighs/atom = 68.4955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85320812754, Press = 0.212991393129436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8050.2569 -8050.2569 -8126.4669 -8126.4669 294.94069 294.94069 23645.026 23645.026 -3606.6327 -3606.6327 117000 -8048.2848 -8048.2848 -8125.2899 -8125.2899 298.01736 298.01736 23641.938 23641.938 -3236.0041 -3236.0041 Loop time of 15.0711 on 1 procs for 1000 steps with 2000 atoms Performance: 5.733 ns/day, 4.186 hours/ns, 66.352 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.825 | 14.825 | 14.825 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097014 | 0.097014 | 0.097014 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13444 | 0.13444 | 0.13444 | 0.0 | 0.89 Other | | 0.01475 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136816 ave 136816 max 136816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136816 Ave neighs/atom = 68.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875856302312, Press = 0.899948385296054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8048.2848 -8048.2848 -8125.2899 -8125.2899 298.01736 298.01736 23641.938 23641.938 -3236.0041 -3236.0041 118000 -8050.6786 -8050.6786 -8125.9927 -8125.9927 291.47306 291.47306 23603.007 23603.007 94.449386 94.449386 Loop time of 15.8408 on 1 procs for 1000 steps with 2000 atoms Performance: 5.454 ns/day, 4.400 hours/ns, 63.128 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.614 | 15.614 | 15.614 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 0.24 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.97 Other | | 0.03506 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136906 ave 136906 max 136906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136906 Ave neighs/atom = 68.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875765032369, Press = 0.705650044966358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8050.6786 -8050.6786 -8125.9927 -8125.9927 291.47306 291.47306 23603.007 23603.007 94.449386 94.449386 119000 -8054.0599 -8054.0599 -8129.3889 -8129.3889 291.53094 291.53094 23593.188 23593.188 946.3513 946.3513 Loop time of 14.753 on 1 procs for 1000 steps with 2000 atoms Performance: 5.856 ns/day, 4.098 hours/ns, 67.783 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.525 | 14.525 | 14.525 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058588 | 0.058588 | 0.058588 | 0.0 | 0.40 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15453 | 0.15453 | 0.15453 | 0.0 | 1.05 Other | | 0.01531 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 68.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.868822710482, Press = 0.476261752239826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8054.0599 -8054.0599 -8129.3889 -8129.3889 291.53094 291.53094 23593.188 23593.188 946.3513 946.3513 120000 -8049.4167 -8049.4167 -8123.0189 -8123.0189 284.84806 284.84806 23591.327 23591.327 1288.653 1288.653 Loop time of 11.6627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.408 ns/day, 3.240 hours/ns, 85.743 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.458 | 11.458 | 11.458 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037788 | 0.037788 | 0.037788 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 1.31 Other | | 0.01442 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136907 ave 136907 max 136907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136907 Ave neighs/atom = 68.4535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854956032757, Press = 0.338071547306837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8049.4167 -8049.4167 -8123.0189 -8123.0189 284.84806 284.84806 23591.327 23591.327 1288.653 1288.653 121000 -8050.6119 -8050.6119 -8129.1411 -8129.1411 303.91614 303.91614 23579.914 23579.914 2219.6788 2219.6788 Loop time of 12.4314 on 1 procs for 1000 steps with 2000 atoms Performance: 6.950 ns/day, 3.453 hours/ns, 80.442 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.242 | 12.242 | 12.242 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049789 | 0.049789 | 0.049789 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12405 | 0.12405 | 0.12405 | 0.0 | 1.00 Other | | 0.01517 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137146 ave 137146 max 137146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137146 Ave neighs/atom = 68.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843922610897, Press = -0.071238886988638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8050.6119 -8050.6119 -8129.1411 -8129.1411 303.91614 303.91614 23579.914 23579.914 2219.6788 2219.6788 122000 -8051.1348 -8051.1348 -8125.4381 -8125.4381 287.56141 287.56141 23608.331 23608.331 -518.74605 -518.74605 Loop time of 10.8272 on 1 procs for 1000 steps with 2000 atoms Performance: 7.980 ns/day, 3.008 hours/ns, 92.360 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.682 | 10.682 | 10.682 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.093158 | 0.093158 | 0.093158 | 0.0 | 0.86 Other | | 0.01456 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 68.5055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816904104605, Press = -0.514741285045428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8051.1348 -8051.1348 -8125.4381 -8125.4381 287.56141 287.56141 23608.331 23608.331 -518.74605 -518.74605 123000 -8052.2604 -8052.2604 -8127.1624 -8127.1624 289.87839 289.87839 23627.308 23627.308 -2103.8159 -2103.8159 Loop time of 12.195 on 1 procs for 1000 steps with 2000 atoms Performance: 7.085 ns/day, 3.388 hours/ns, 82.001 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.047 | 12.047 | 12.047 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037913 | 0.037913 | 0.037913 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.093805 | 0.093805 | 0.093805 | 0.0 | 0.77 Other | | 0.01641 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816876391467, Press = -0.0865251200581095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8052.2604 -8052.2604 -8127.1624 -8127.1624 289.87839 289.87839 23627.308 23627.308 -2103.8159 -2103.8159 124000 -8047.18 -8047.18 -8126.0141 -8126.0141 305.09621 305.09621 23627.11 23627.11 -1883.5925 -1883.5925 Loop time of 12.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 6.754 ns/day, 3.554 hours/ns, 78.167 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.596 | 12.596 | 12.596 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057207 | 0.057207 | 0.057207 | 0.0 | 0.45 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.82 Other | | 0.03588 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 68.4495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.832383100196, Press = 0.317292492701471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8047.18 -8047.18 -8126.0141 -8126.0141 305.09621 305.09621 23627.11 23627.11 -1883.5925 -1883.5925 125000 -8049.8911 -8049.8911 -8126.0455 -8126.0455 294.7253 294.7253 23609.386 23609.386 -465.81476 -465.81476 Loop time of 12.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.158 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.29 | 12.29 | 12.29 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0777 | 0.0777 | 0.0777 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.092992 | 0.092992 | 0.092992 | 0.0 | 0.75 Other | | 0.01485 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842131732387, Press = 0.419755676156223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8049.8911 -8049.8911 -8126.0455 -8126.0455 294.7253 294.7253 23609.386 23609.386 -465.81476 -465.81476 126000 -8052.4168 -8052.4168 -8127.2199 -8127.2199 289.4956 289.4956 23600.488 23600.488 176.22752 176.22752 Loop time of 13.0218 on 1 procs for 1000 steps with 2000 atoms Performance: 6.635 ns/day, 3.617 hours/ns, 76.794 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057899 | 0.057899 | 0.057899 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11284 | 0.11284 | 0.11284 | 0.0 | 0.87 Other | | 0.01469 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137022 ave 137022 max 137022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137022 Ave neighs/atom = 68.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863196062476, Press = 0.40652140425873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8052.4168 -8052.4168 -8127.2199 -8127.2199 289.4956 289.4956 23600.488 23600.488 176.22752 176.22752 127000 -8050.3769 -8050.3769 -8126.2205 -8126.2205 293.52264 293.52264 23597.816 23597.816 463.46931 463.46931 Loop time of 14.1766 on 1 procs for 1000 steps with 2000 atoms Performance: 6.095 ns/day, 3.938 hours/ns, 70.539 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05776 | 0.05776 | 0.05776 | 0.0 | 0.41 Output | 0.0019858 | 0.0019858 | 0.0019858 | 0.0 | 0.01 Modify | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.95 Other | | 0.01471 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136972 ave 136972 max 136972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136972 Ave neighs/atom = 68.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.859962929756, Press = 0.378253132629391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8050.3769 -8050.3769 -8126.2205 -8126.2205 293.52264 293.52264 23597.816 23597.816 463.46931 463.46931 128000 -8050.0976 -8050.0976 -8127.7113 -8127.7113 300.3731 300.3731 23584.551 23584.551 1816.681 1816.681 Loop time of 11.7882 on 1 procs for 1000 steps with 2000 atoms Performance: 7.329 ns/day, 3.274 hours/ns, 84.831 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03749 | 0.03749 | 0.03749 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.97 Other | | 0.01507 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137038 ave 137038 max 137038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137038 Ave neighs/atom = 68.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836950522033, Press = 0.256604697601595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8050.0976 -8050.0976 -8127.7113 -8127.7113 300.3731 300.3731 23584.551 23584.551 1816.681 1816.681 129000 -8052.9209 -8052.9209 -8129.622 -8129.622 296.84132 296.84132 23581.613 23581.613 1981.6738 1981.6738 Loop time of 11.6173 on 1 procs for 1000 steps with 2000 atoms Performance: 7.437 ns/day, 3.227 hours/ns, 86.079 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.452 | 11.452 | 11.452 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037939 | 0.037939 | 0.037939 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.97 Other | | 0.01459 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.834640030813, Press = -0.1034589294471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8052.9209 -8052.9209 -8129.622 -8129.622 296.84132 296.84132 23581.613 23581.613 1981.6738 1981.6738 130000 -8049.1371 -8049.1371 -8126.1463 -8126.1463 298.03339 298.03339 23610.17 23610.17 -545.29586 -545.29586 Loop time of 11.7079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.380 ns/day, 3.252 hours/ns, 85.413 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.492 | 11.492 | 11.492 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08132 | 0.08132 | 0.08132 | 0.0 | 0.69 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.11912 | 0.11912 | 0.11912 | 0.0 | 1.02 Other | | 0.01539 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136926 ave 136926 max 136926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136926 Ave neighs/atom = 68.463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84549219691, Press = -0.39493593352269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8049.1371 -8049.1371 -8126.1463 -8126.1463 298.03339 298.03339 23610.17 23610.17 -545.29586 -545.29586 131000 -8050.6933 -8050.6933 -8124.9785 -8124.9785 287.49119 287.49119 23629.423 23629.423 -2368.8058 -2368.8058 Loop time of 11.7032 on 1 procs for 1000 steps with 2000 atoms Performance: 7.383 ns/day, 3.251 hours/ns, 85.447 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041034 | 0.041034 | 0.041034 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11705 | 0.11705 | 0.11705 | 0.0 | 1.00 Other | | 0.01637 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8453550434, Press = -0.086883960662375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8050.6933 -8050.6933 -8124.9785 -8124.9785 287.49119 287.49119 23629.423 23629.423 -2368.8058 -2368.8058 132000 -8054.168 -8054.168 -8128.9387 -8128.9387 289.37008 289.37008 23615.736 23615.736 -1096.6421 -1096.6421 Loop time of 11.9239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.246 ns/day, 3.312 hours/ns, 83.865 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038937 | 0.038937 | 0.038937 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.99 Other | | 0.01572 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838626779011, Press = 0.281403828470703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8054.168 -8054.168 -8128.9387 -8128.9387 289.37008 289.37008 23615.736 23615.736 -1096.6421 -1096.6421 133000 -8049.2692 -8049.2692 -8124.6548 -8124.6548 291.75001 291.75001 23609.809 23609.809 -443.32647 -443.32647 Loop time of 12.6351 on 1 procs for 1000 steps with 2000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.145 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.31 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.96 Other | | 0.03571 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136896 ave 136896 max 136896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136896 Ave neighs/atom = 68.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828985699823, Press = 0.362727734564922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8049.2692 -8049.2692 -8124.6548 -8124.6548 291.75001 291.75001 23609.809 23609.809 -443.32647 -443.32647 134000 -8053.3762 -8053.3762 -8126.5066 -8126.5066 283.02224 283.02224 23602.973 23602.973 4.3848667 4.3848667 Loop time of 12.5588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.880 ns/day, 3.489 hours/ns, 79.626 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078985 | 0.078985 | 0.078985 | 0.0 | 0.63 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13617 | 0.13617 | 0.13617 | 0.0 | 1.08 Other | | 0.01527 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810907780378, Press = 0.46126364131822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8053.3762 -8053.3762 -8126.5066 -8126.5066 283.02224 283.02224 23602.973 23602.973 4.3848667 4.3848667 135000 -8050.2373 -8050.2373 -8126.3251 -8126.3251 294.46773 294.46773 23587.123 23587.123 1581.5655 1581.5655 Loop time of 11.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.753 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039888 | 0.039888 | 0.039888 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.91 Other | | 0.01518 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.814123390871, Press = 0.513392043061749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8050.2373 -8050.2373 -8126.3251 -8126.3251 294.46773 294.46773 23587.123 23587.123 1581.5655 1581.5655 136000 -8048.461 -8048.461 -8124.6283 -8124.6283 294.77547 294.77547 23567.072 23567.072 3430.8284 3430.8284 Loop time of 10.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 8.543 ns/day, 2.809 hours/ns, 98.881 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9437 | 9.9437 | 9.9437 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058768 | 0.058768 | 0.058768 | 0.0 | 0.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.095703 | 0.095703 | 0.095703 | 0.0 | 0.95 Other | | 0.01502 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137046 ave 137046 max 137046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137046 Ave neighs/atom = 68.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.807436413263, Press = 0.278485071800714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8048.461 -8048.461 -8124.6283 -8124.6283 294.77547 294.77547 23567.072 23567.072 3430.8284 3430.8284 137000 -8052.4508 -8052.4508 -8126.4288 -8126.4288 286.30279 286.30279 23579.368 23579.368 2082.6277 2082.6277 Loop time of 18.2392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.827 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078542 | 0.078542 | 0.078542 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19523 | 0.19523 | 0.19523 | 0.0 | 1.07 Other | | 0.01459 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 68.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81129785756, Press = -0.149299988898371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8052.4508 -8052.4508 -8126.4288 -8126.4288 286.30279 286.30279 23579.368 23579.368 2082.6277 2082.6277 138000 -8047.8779 -8047.8779 -8123.5132 -8123.5132 292.71617 292.71617 23606.9 23606.9 -99.449671 -99.449671 Loop time of 22.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.166 hours/ns, 45.052 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.863 | 21.863 | 21.863 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095172 | 0.095172 | 0.095172 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19457 | 0.19457 | 0.19457 | 0.0 | 0.88 Other | | 0.04387 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 68.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.811326663753, Press = -0.195967221918456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8047.8779 -8047.8779 -8123.5132 -8123.5132 292.71617 292.71617 23606.9 23606.9 -99.449671 -99.449671 139000 -8051.7974 -8051.7974 -8125.6649 -8125.6649 285.87477 285.87477 23616.593 23616.593 -1072.3269 -1072.3269 Loop time of 21.6262 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.007 hours/ns, 46.240 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.266 | 21.266 | 21.266 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095744 | 0.095744 | 0.095744 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21118 | 0.21118 | 0.21118 | 0.0 | 0.98 Other | | 0.05376 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818433952936, Press = 0.00139331704881595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8051.7974 -8051.7974 -8125.6649 -8125.6649 285.87477 285.87477 23616.593 23616.593 -1072.3269 -1072.3269 140000 -8048.5365 -8048.5365 -8126.6885 -8126.6885 302.45638 302.45638 23617.446 23617.446 -1243.1346 -1243.1346 Loop time of 22.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.443 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.652 | 21.652 | 21.652 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096585 | 0.096585 | 0.096585 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21273 | 0.21273 | 0.21273 | 0.0 | 0.97 Other | | 0.04407 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136944 ave 136944 max 136944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136944 Ave neighs/atom = 68.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830058691366, Press = 0.233868578432389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8048.5365 -8048.5365 -8126.6885 -8126.6885 302.45638 302.45638 23617.446 23617.446 -1243.1346 -1243.1346 141000 -8052.7211 -8052.7211 -8127.4139 -8127.4139 289.06892 289.06892 23604.925 23604.925 -190.64213 -190.64213 Loop time of 22.2339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.976 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.973 | 21.973 | 21.973 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065805 | 0.065805 | 0.065805 | 0.0 | 0.30 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.68 Other | | 0.04374 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830799363171, Press = 0.313553738677953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8052.7211 -8052.7211 -8127.4139 -8127.4139 289.06892 289.06892 23604.925 23604.925 -190.64213 -190.64213 142000 -8049.6606 -8049.6606 -8124.7567 -8124.7567 290.62951 290.62951 23604.428 23604.428 -182.52796 -182.52796 Loop time of 21.2616 on 1 procs for 1000 steps with 2000 atoms Performance: 4.064 ns/day, 5.906 hours/ns, 47.033 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.959 | 20.959 | 20.959 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096266 | 0.096266 | 0.096266 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19211 | 0.19211 | 0.19211 | 0.0 | 0.90 Other | | 0.01401 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137027 ave 137027 max 137027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137027 Ave neighs/atom = 68.5135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818739056904, Press = 0.243521036970428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8049.6606 -8049.6606 -8124.7567 -8124.7567 290.62951 290.62951 23604.428 23604.428 -182.52796 -182.52796 143000 -8050.3129 -8050.3129 -8126.9096 -8126.9096 296.43707 296.43707 23598.982 23598.982 447.45124 447.45124 Loop time of 21.6153 on 1 procs for 1000 steps with 2000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.264 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.23 | 21.23 | 21.23 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25336 | 0.25336 | 0.25336 | 0.0 | 1.17 Other | | 0.01459 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.5585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.819438760455, Press = 0.293449950994829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8050.3129 -8050.3129 -8126.9096 -8126.9096 296.43707 296.43707 23598.982 23598.982 447.45124 447.45124 144000 -8051.393 -8051.393 -8125.5372 -8125.5372 286.94574 286.94574 23587.295 23587.295 1422.7284 1422.7284 Loop time of 23.0008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.756 ns/day, 6.389 hours/ns, 43.477 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.669 | 22.669 | 22.669 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.70 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137025 ave 137025 max 137025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137025 Ave neighs/atom = 68.5125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840523917895, Press = 0.338763598067257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8051.393 -8051.393 -8125.5372 -8125.5372 286.94574 286.94574 23587.295 23587.295 1422.7284 1422.7284 145000 -8049.3229 -8049.3229 -8126.4989 -8126.4989 298.67923 298.67923 23572.452 23572.452 2903.8117 2903.8117 Loop time of 22.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.811 ns/day, 6.297 hours/ns, 44.114 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.365 | 22.365 | 22.365 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072217 | 0.072217 | 0.072217 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19091 | 0.19091 | 0.19091 | 0.0 | 0.84 Other | | 0.0401 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137026 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837765330903, Press = 0.0258043612166473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8049.3229 -8049.3229 -8126.4989 -8126.4989 298.67923 298.67923 23572.452 23572.452 2903.8117 2903.8117 146000 -8049.953 -8049.953 -8126.462 -8126.462 296.0978 296.0978 23589.703 23589.703 1319.991 1319.991 Loop time of 24.9347 on 1 procs for 1000 steps with 2000 atoms Performance: 3.465 ns/day, 6.926 hours/ns, 40.105 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.572 | 24.572 | 24.572 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096011 | 0.096011 | 0.096011 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21336 | 0.21336 | 0.21336 | 0.0 | 0.86 Other | | 0.05364 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84131349708, Press = -0.367474380823371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8049.953 -8049.953 -8126.462 -8126.462 296.0978 296.0978 23589.703 23589.703 1319.991 1319.991 147000 -8052.2411 -8052.2411 -8128.186 -8128.186 293.91481 293.91481 23615.196 23615.196 -1213.0601 -1213.0601 Loop time of 25.6265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.022 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.145 | 25.145 | 25.145 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095675 | 0.095675 | 0.095675 | 0.0 | 0.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31233 | 0.31233 | 0.31233 | 0.0 | 1.22 Other | | 0.07389 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137042 ave 137042 max 137042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137042 Ave neighs/atom = 68.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843978242094, Press = -0.265892046601922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8052.2411 -8052.2411 -8128.186 -8128.186 293.91481 293.91481 23615.196 23615.196 -1213.0601 -1213.0601 148000 -8049.5211 -8049.5211 -8127.1884 -8127.1884 300.5804 300.5804 23617.981 23617.981 -1382.9918 -1382.9918 Loop time of 25.4008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.369 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.874 | 24.874 | 24.874 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17639 | 0.17639 | 0.17639 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29701 | 0.29701 | 0.29701 | 0.0 | 1.17 Other | | 0.05378 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.845505791389, Press = 0.0290936434336584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8049.5211 -8049.5211 -8127.1884 -8127.1884 300.5804 300.5804 23617.981 23617.981 -1382.9918 -1382.9918 149000 -8047.184 -8047.184 -8125.1636 -8125.1636 301.78939 301.78939 23612.675 23612.675 -736.40922 -736.40922 Loop time of 25.4792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.391 ns/day, 7.078 hours/ns, 39.248 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.113 | 25.113 | 25.113 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21339 | 0.21339 | 0.21339 | 0.0 | 0.84 Other | | 0.03432 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136963 ave 136963 max 136963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136963 Ave neighs/atom = 68.4815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.848731114383, Press = 0.18726881623778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8047.184 -8047.184 -8125.1636 -8125.1636 301.78939 301.78939 23612.675 23612.675 -736.40922 -736.40922 150000 -8051.0481 -8051.0481 -8126.5876 -8126.5876 292.34553 292.34553 23609.03 23609.03 -556.8328 -556.8328 Loop time of 24.8144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.482 ns/day, 6.893 hours/ns, 40.299 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.391 | 24.391 | 24.391 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17709 | 0.17709 | 0.17709 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21258 | 0.21258 | 0.21258 | 0.0 | 0.86 Other | | 0.03406 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 68.5225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867328874211, Press = 0.304604326646784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8051.0481 -8051.0481 -8126.5876 -8126.5876 292.34553 292.34553 23609.03 23609.03 -556.8328 -556.8328 151000 -8046.207 -8046.207 -8123.6298 -8123.6298 299.63421 299.63421 23600.612 23600.612 401.06588 401.06588 Loop time of 30.2972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.852 ns/day, 8.416 hours/ns, 33.006 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.736 | 29.736 | 29.736 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17563 | 0.17563 | 0.17563 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35166 | 0.35166 | 0.35166 | 0.0 | 1.16 Other | | 0.0337 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885842871092, Press = 0.34945897293358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8046.207 -8046.207 -8123.6298 -8123.6298 299.63421 299.63421 23600.612 23600.612 401.06588 401.06588 152000 -8048.7939 -8048.7939 -8126.6486 -8126.6486 301.30568 301.30568 23584.695 23584.695 1817.6975 1817.6975 Loop time of 32.4839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.023 hours/ns, 30.784 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.862 | 31.862 | 31.862 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065424 | 0.065424 | 0.065424 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.45241 | 0.45241 | 0.45241 | 0.0 | 1.39 Other | | 0.1038 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137151 ave 137151 max 137151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137151 Ave neighs/atom = 68.5755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890765755317, Press = 0.296834890984396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8048.7939 -8048.7939 -8126.6486 -8126.6486 301.30568 301.30568 23584.695 23584.695 1817.6975 1817.6975 153000 -8053.9673 -8053.9673 -8127.721 -8127.721 285.43459 285.43459 23575.502 23575.502 2463.2822 2463.2822 Loop time of 33.5619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.323 hours/ns, 29.796 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.06 | 33.06 | 33.06 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0856 | 0.0856 | 0.0856 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36236 | 0.36236 | 0.36236 | 0.0 | 1.08 Other | | 0.05375 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137026 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878177628824, Press = 0.0205418665542046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8053.9673 -8053.9673 -8127.721 -8127.721 285.43459 285.43459 23575.502 23575.502 2463.2822 2463.2822 154000 -8048.9424 -8048.9424 -8125.7462 -8125.7462 297.23863 297.23863 23590.515 23590.515 1227.9516 1227.9516 Loop time of 32.3149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.945 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.933 | 31.933 | 31.933 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17224 | 0.17224 | 0.17224 | 0.0 | 0.53 Other | | 0.0839 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 68.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.877218887607, Press = -0.288073111954396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8048.9424 -8048.9424 -8125.7462 -8125.7462 297.23863 297.23863 23590.515 23590.515 1227.9516 1227.9516 155000 -8053.7589 -8053.7589 -8129.0054 -8129.0054 291.21143 291.21143 23616.129 23616.129 -1235.3006 -1235.3006 Loop time of 31.3472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.708 hours/ns, 31.901 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.002 | 31.002 | 31.002 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.52 Other | | 0.06416 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137087 ave 137087 max 137087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137087 Ave neighs/atom = 68.5435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864032845529, Press = -0.357740048791792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8053.7589 -8053.7589 -8129.0054 -8129.0054 291.21143 291.21143 23616.129 23616.129 -1235.3006 -1235.3006 156000 -8049.7928 -8049.7928 -8124.8031 -8124.8031 290.29759 290.29759 23631.193 23631.193 -2551.5691 -2551.5691 Loop time of 32.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.967 hours/ns, 30.979 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.943 | 31.943 | 31.943 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088547 | 0.088547 | 0.088547 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20459 | 0.20459 | 0.20459 | 0.0 | 0.63 Other | | 0.04456 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 68.4495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.860941376221, Press = -0.0459569312092546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8049.7928 -8049.7928 -8124.8031 -8124.8031 290.29759 290.29759 23631.193 23631.193 -2551.5691 -2551.5691 157000 -8052.3138 -8052.3138 -8126.8335 -8126.8335 288.39877 288.39877 23607.899 23607.899 -444.77095 -444.77095 Loop time of 32.2461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.679 ns/day, 8.957 hours/ns, 31.012 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.822 | 31.822 | 31.822 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066693 | 0.066693 | 0.066693 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34369 | 0.34369 | 0.34369 | 0.0 | 1.07 Other | | 0.01376 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136968 ave 136968 max 136968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136968 Ave neighs/atom = 68.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8632975233, Press = 0.153430406035462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8052.3138 -8052.3138 -8126.8335 -8126.8335 288.39877 288.39877 23607.899 23607.899 -444.77095 -444.77095 158000 -8047.4712 -8047.4712 -8125.7234 -8125.7234 302.84443 302.84443 23609.457 23609.457 -466.94122 -466.94122 Loop time of 31.752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.820 hours/ns, 31.494 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.211 | 31.211 | 31.211 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18658 | 0.18658 | 0.18658 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31961 | 0.31961 | 0.31961 | 0.0 | 1.01 Other | | 0.03432 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.871140357585, Press = 0.21844871782739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8047.4712 -8047.4712 -8125.7234 -8125.7234 302.84443 302.84443 23609.457 23609.457 -466.94122 -466.94122 159000 -8050.7505 -8050.7505 -8127.3831 -8127.3831 296.57615 296.57615 23596.344 23596.344 643.34037 643.34037 Loop time of 30.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.832 ns/day, 8.473 hours/ns, 32.783 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.916 | 29.916 | 29.916 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38258 | 0.38258 | 0.38258 | 0.0 | 1.25 Other | | 0.05428 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137097 ave 137097 max 137097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137097 Ave neighs/atom = 68.5485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888408577384, Press = 0.249973475534323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8050.7505 -8050.7505 -8127.3831 -8127.3831 296.57615 296.57615 23596.344 23596.344 643.34037 643.34037 160000 -8048.3767 -8048.3767 -8125.7913 -8125.7913 299.60255 299.60255 23582.176 23582.176 2022.556 2022.556 Loop time of 30.2009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.112 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.767 | 29.767 | 29.767 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066224 | 0.066224 | 0.066224 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31302 | 0.31302 | 0.31302 | 0.0 | 1.04 Other | | 0.05428 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137022 ave 137022 max 137022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137022 Ave neighs/atom = 68.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890428266613, Press = 0.205168974326101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8048.3767 -8048.3767 -8125.7913 -8125.7913 299.60255 299.60255 23582.176 23582.176 2022.556 2022.556 161000 -8050.6093 -8050.6093 -8126.6274 -8126.6274 294.19787 294.19787 23569.889 23569.889 3043.5064 3043.5064 Loop time of 29.1277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.332 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.515 | 28.515 | 28.515 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37213 | 0.37213 | 0.37213 | 0.0 | 1.28 Other | | 0.06394 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137150 ave 137150 max 137150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137150 Ave neighs/atom = 68.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891381777293, Press = -0.0667869602869462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8050.6093 -8050.6093 -8126.6274 -8126.6274 294.19787 294.19787 23569.889 23569.889 3043.5064 3043.5064 162000 -8046.0123 -8046.0123 -8122.732 -8122.732 296.91332 296.91332 23595.752 23595.752 816.57293 816.57293 Loop time of 27.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.583 hours/ns, 36.630 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.831 | 26.831 | 26.831 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13813 | 0.13813 | 0.13813 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29637 | 0.29637 | 0.29637 | 0.0 | 1.09 Other | | 0.03402 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 68.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90009336332, Press = -0.342521845548733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8046.0123 -8046.0123 -8122.732 -8122.732 296.91332 296.91332 23595.752 23595.752 816.57293 816.57293 163000 -8050.5438 -8050.5438 -8127.5558 -8127.5558 298.04427 298.04427 23615.382 23615.382 -1172.0312 -1172.0312 Loop time of 26.2077 on 1 procs for 1000 steps with 2000 atoms Performance: 3.297 ns/day, 7.280 hours/ns, 38.157 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.845 | 25.845 | 25.845 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19352 | 0.19352 | 0.19352 | 0.0 | 0.74 Other | | 0.0524 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 68.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915694963196, Press = -0.224945697949195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8050.5438 -8050.5438 -8127.5558 -8127.5558 298.04427 298.04427 23615.382 23615.382 -1172.0312 -1172.0312 164000 -8049.4734 -8049.4734 -8126.5077 -8126.5077 298.13043 298.13043 23615.972 23615.972 -1131.6448 -1131.6448 Loop time of 28.8412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.673 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.348 | 28.348 | 28.348 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17899 | 0.17899 | 0.17899 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25938 | 0.25938 | 0.25938 | 0.0 | 0.90 Other | | 0.05452 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918549336118, Press = 0.0251149014664357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8049.4734 -8049.4734 -8126.5077 -8126.5077 298.13043 298.13043 23615.972 23615.972 -1131.6448 -1131.6448 165000 -8053.6278 -8053.6278 -8126.4859 -8126.4859 281.96862 281.96862 23609.791 23609.791 -695.87006 -695.87006 Loop time of 26.7265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.233 ns/day, 7.424 hours/ns, 37.416 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.25 | 26.25 | 26.25 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097855 | 0.097855 | 0.097855 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36354 | 0.36354 | 0.36354 | 0.0 | 1.36 Other | | 0.01496 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136977 ave 136977 max 136977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136977 Ave neighs/atom = 68.4885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.912084855127, Press = 0.115977105022048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8053.6278 -8053.6278 -8126.4859 -8126.4859 281.96862 281.96862 23609.791 23609.791 -695.87006 -695.87006 166000 -8050.2885 -8050.2885 -8126.0714 -8126.0714 293.28743 293.28743 23606.343 23606.343 -322.06363 -322.06363 Loop time of 23.6723 on 1 procs for 1000 steps with 2000 atoms Performance: 3.650 ns/day, 6.576 hours/ns, 42.243 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.355 | 23.355 | 23.355 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036224 | 0.036224 | 0.036224 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24694 | 0.24694 | 0.24694 | 0.0 | 1.04 Other | | 0.03397 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137031 ave 137031 max 137031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137031 Ave neighs/atom = 68.5155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921024295015, Press = 0.216722186801472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8050.2885 -8050.2885 -8126.0714 -8126.0714 293.28743 293.28743 23606.343 23606.343 -322.06363 -322.06363 167000 -8048.0042 -8048.0042 -8124.5881 -8124.5881 296.38735 296.38735 23593.415 23593.415 939.84577 939.84577 Loop time of 22.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 3.760 ns/day, 6.382 hours/ns, 43.523 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.631 | 22.631 | 22.631 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21602 | 0.21602 | 0.21602 | 0.0 | 0.94 Other | | 0.01489 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137079 ave 137079 max 137079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137079 Ave neighs/atom = 68.5395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930661293625, Press = 0.218323405660237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8048.0042 -8048.0042 -8124.5881 -8124.5881 296.38735 296.38735 23593.415 23593.415 939.84577 939.84577 168000 -8051.522 -8051.522 -8126.5296 -8126.5296 290.28703 290.28703 23579.711 23579.711 2101.7522 2101.7522 Loop time of 25.5076 on 1 procs for 1000 steps with 2000 atoms Performance: 3.387 ns/day, 7.085 hours/ns, 39.204 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.102 | 25.102 | 25.102 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.95 Other | | 0.04451 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137099 ave 137099 max 137099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137099 Ave neighs/atom = 68.5495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.948445610794, Press = 0.11181394320833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8051.522 -8051.522 -8126.5296 -8126.5296 290.28703 290.28703 23579.711 23579.711 2101.7522 2101.7522 169000 -8048.5193 -8048.5193 -8125.5053 -8125.5053 297.94362 297.94362 23585.448 23585.448 1663.2242 1663.2242 Loop time of 24.1609 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.711 hours/ns, 41.389 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.697 | 23.697 | 23.697 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25135 | 0.25135 | 0.25135 | 0.0 | 1.04 Other | | 0.05361 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137078 ave 137078 max 137078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137078 Ave neighs/atom = 68.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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