# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302538052201271*${_u_distance} variable latticeconst_converted equal 3.302538052201271*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30253805220127 Lattice spacing in x,y,z = 3.30254 3.30254 3.30254 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0254 33.0254 33.0254) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000329018 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36019.9819546838 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*1*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36019.9819546838*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36019.9819546838 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16104.256 -16104.256 -16180.003 -16180.003 293.15 293.15 36019.982 36019.982 2246.2034 2246.2034 1000 -16027.704 -16027.704 -16101.938 -16101.938 287.29194 287.29194 36135.237 36135.237 210.40452 210.40452 Loop time of 9.04516 on 1 procs for 1000 steps with 2000 atoms Performance: 9.552 ns/day, 2.513 hours/ns, 110.556 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8179 | 8.8179 | 8.8179 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031377 | 0.031377 | 0.031377 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18397 | 0.18397 | 0.18397 | 0.0 | 2.03 Other | | 0.01191 | | | 0.13 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16027.704 -16027.704 -16101.938 -16101.938 287.29194 287.29194 36135.237 36135.237 210.40452 210.40452 2000 -16025.112 -16025.112 -16104.25 -16104.25 306.27065 306.27065 36216.34 36216.34 -3664.299 -3664.299 Loop time of 7.50925 on 1 procs for 1000 steps with 2000 atoms Performance: 11.506 ns/day, 2.086 hours/ns, 133.169 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3119 | 7.3119 | 7.3119 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071603 | 0.071603 | 0.071603 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.093886 | 0.093886 | 0.093886 | 0.0 | 1.25 Other | | 0.03187 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273218 ave 273218 max 273218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273218 Ave neighs/atom = 136.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16025.112 -16025.112 -16104.25 -16104.25 306.27065 306.27065 36216.34 36216.34 -3664.299 -3664.299 3000 -16028.504 -16028.504 -16111.752 -16111.752 322.17714 322.17714 36187.786 36187.786 -2518.0079 -2518.0079 Loop time of 10.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.557 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.615 | 10.615 | 10.615 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071905 | 0.071905 | 0.071905 | 0.0 | 0.66 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.19299 | 0.19299 | 0.19299 | 0.0 | 1.77 Other | | 0.04203 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 136.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16028.504 -16028.504 -16111.752 -16111.752 322.17714 322.17714 36187.786 36187.786 -2518.0079 -2518.0079 4000 -16025.714 -16025.714 -16102.19 -16102.19 295.97298 295.97298 36158.33 36158.33 -462.82562 -462.82562 Loop time of 10.9098 on 1 procs for 1000 steps with 2000 atoms Performance: 7.920 ns/day, 3.030 hours/ns, 91.661 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072126 | 0.072126 | 0.072126 | 0.0 | 0.66 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.15642 | 0.15642 | 0.15642 | 0.0 | 1.43 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272684 ave 272684 max 272684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272684 Ave neighs/atom = 136.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16025.714 -16025.714 -16102.19 -16102.19 295.97298 295.97298 36158.33 36158.33 -462.82562 -462.82562 5000 -16029.643 -16029.643 -16102.43 -16102.43 281.69255 281.69255 36170.683 36170.683 -1651.5265 -1651.5265 Loop time of 11.9715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.217 ns/day, 3.325 hours/ns, 83.532 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.611 | 11.611 | 11.611 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092105 | 0.092105 | 0.092105 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23612 | 0.23612 | 0.23612 | 0.0 | 1.97 Other | | 0.032 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272956 ave 272956 max 272956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272956 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.565797687196, Press = 66.6897376118695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16029.643 -16029.643 -16102.43 -16102.43 281.69255 281.69255 36170.683 36170.683 -1651.5265 -1651.5265 6000 -16025.234 -16025.234 -16103.399 -16103.399 302.50519 302.50519 36173.424 36173.424 -1593.7747 -1593.7747 Loop time of 11.4288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.560 ns/day, 3.175 hours/ns, 87.498 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031871 | 0.031871 | 0.031871 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 1.47 Other | | 0.0321 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273010 ave 273010 max 273010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273010 Ave neighs/atom = 136.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.769713455347, Press = 40.5489310817085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16025.234 -16025.234 -16103.399 -16103.399 302.50519 302.50519 36173.424 36173.424 -1593.7747 -1593.7747 7000 -16023.335 -16023.335 -16102.817 -16102.817 307.60415 307.60415 36174.743 36174.743 -1171.6809 -1171.6809 Loop time of 12.4192 on 1 procs for 1000 steps with 2000 atoms Performance: 6.957 ns/day, 3.450 hours/ns, 80.521 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 1.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 1.20 Other | | 0.01209 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272930 ave 272930 max 272930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272930 Ave neighs/atom = 136.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.320255777715, Press = 16.7865696553809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16023.335 -16023.335 -16102.817 -16102.817 307.60415 307.60415 36174.743 36174.743 -1171.6809 -1171.6809 8000 -16028.592 -16028.592 -16102.639 -16102.639 286.56977 286.56977 36171.179 36171.179 -1486.4722 -1486.4722 Loop time of 11.8669 on 1 procs for 1000 steps with 2000 atoms Performance: 7.281 ns/day, 3.296 hours/ns, 84.268 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071706 | 0.071706 | 0.071706 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.25 Other | | 0.012 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272964 ave 272964 max 272964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272964 Ave neighs/atom = 136.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.4248898592, Press = 11.8824200043533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16028.592 -16028.592 -16102.639 -16102.639 286.56977 286.56977 36171.179 36171.179 -1486.4722 -1486.4722 9000 -16027.407 -16027.407 -16103.48 -16103.48 294.41007 294.41007 36162.968 36162.968 -720.76441 -720.76441 Loop time of 12.3569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.992 ns/day, 3.432 hours/ns, 80.926 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.985 | 11.985 | 11.985 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11211 | 0.11211 | 0.11211 | 0.0 | 0.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24683 | 0.24683 | 0.24683 | 0.0 | 2.00 Other | | 0.01276 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273018 ave 273018 max 273018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273018 Ave neighs/atom = 136.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.475892499324, Press = 7.16823081930047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16027.407 -16027.407 -16103.48 -16103.48 294.41007 294.41007 36162.968 36162.968 -720.76441 -720.76441 10000 -16030.767 -16030.767 -16105.067 -16105.067 287.5496 287.5496 36138.054 36138.054 143.07815 143.07815 Loop time of 11.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.775 ns/day, 3.087 hours/ns, 89.983 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031612 | 0.031612 | 0.031612 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15807 | 0.15807 | 0.15807 | 0.0 | 1.42 Other | | 0.03572 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273022 ave 273022 max 273022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273022 Ave neighs/atom = 136.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.089146828742, Press = 5.08904671143636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16030.767 -16030.767 -16105.067 -16105.067 287.5496 287.5496 36138.054 36138.054 143.07815 143.07815 11000 -16028.869 -16028.869 -16101.935 -16101.935 282.773 282.773 36096.204 36096.204 2188.4091 2188.4091 Loop time of 11.0833 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.079 hours/ns, 90.226 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071769 | 0.071769 | 0.071769 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12737 | 0.12737 | 0.12737 | 0.0 | 1.15 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273050 ave 273050 max 273050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273050 Ave neighs/atom = 136.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.585576622913, Press = 6.28925121508478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16028.869 -16028.869 -16101.935 -16101.935 282.773 282.773 36096.204 36096.204 2188.4091 2188.4091 12000 -16031.334 -16031.334 -16105.76 -16105.76 288.03592 288.03592 36086.822 36086.822 2706.4684 2706.4684 Loop time of 11.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.090 hours/ns, 89.884 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05163 | 0.05163 | 0.05163 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 1.15 Other | | 0.032 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273228 ave 273228 max 273228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273228 Ave neighs/atom = 136.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408113769253, Press = -0.729439345226991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16031.334 -16031.334 -16105.76 -16105.76 288.03592 288.03592 36086.822 36086.822 2706.4684 2706.4684 13000 -16025.987 -16025.987 -16101.183 -16101.183 291.01588 291.01588 36095.275 36095.275 2583.6453 2583.6453 Loop time of 10.9756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.111 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051969 | 0.051969 | 0.051969 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16943 | 0.16943 | 0.16943 | 0.0 | 1.54 Other | | 0.03216 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273178 ave 273178 max 273178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273178 Ave neighs/atom = 136.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.380062957867, Press = 3.5820531662514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16025.987 -16025.987 -16101.183 -16101.183 291.01588 291.01588 36095.275 36095.275 2583.6453 2583.6453 14000 -16029.909 -16029.909 -16105.953 -16105.953 294.29715 294.29715 36100.498 36100.498 1945.1487 1945.1487 Loop time of 10.8649 on 1 procs for 1000 steps with 2000 atoms Performance: 7.952 ns/day, 3.018 hours/ns, 92.040 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07154 | 0.07154 | 0.07154 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 1.00 Other | | 0.03197 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273280 ave 273280 max 273280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273280 Ave neighs/atom = 136.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.440046773297, Press = 1.57644857947487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16029.909 -16029.909 -16105.953 -16105.953 294.29715 294.29715 36100.498 36100.498 1945.1487 1945.1487 15000 -16027.077 -16027.077 -16104.144 -16104.144 298.25768 298.25768 36102.496 36102.496 2431.6325 2431.6325 Loop time of 11.0456 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.534 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051791 | 0.051791 | 0.051791 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23767 | 0.23767 | 0.23767 | 0.0 | 2.15 Other | | 0.03208 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273038 ave 273038 max 273038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273038 Ave neighs/atom = 136.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.382052932454, Press = 4.40980838659167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16027.077 -16027.077 -16104.144 -16104.144 298.25768 298.25768 36102.496 36102.496 2431.6325 2431.6325 16000 -16028.848 -16028.848 -16105.544 -16105.544 296.82046 296.82046 36118.747 36118.747 1230.6736 1230.6736 Loop time of 10.9383 on 1 procs for 1000 steps with 2000 atoms Performance: 7.899 ns/day, 3.038 hours/ns, 91.422 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051378 | 0.051378 | 0.051378 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1875 | 0.1875 | 0.1875 | 0.0 | 1.71 Other | | 0.02176 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273136 ave 273136 max 273136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273136 Ave neighs/atom = 136.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.299554752956, Press = 1.32838072785109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16028.848 -16028.848 -16105.544 -16105.544 296.82046 296.82046 36118.747 36118.747 1230.6736 1230.6736 17000 -16025.749 -16025.749 -16105.122 -16105.122 307.18114 307.18114 36169.751 36169.751 -787.77836 -787.77836 Loop time of 11.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.695 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051694 | 0.051694 | 0.051694 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17426 | 0.17426 | 0.17426 | 0.0 | 1.56 Other | | 0.05196 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273034 ave 273034 max 273034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273034 Ave neighs/atom = 136.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261598456359, Press = 1.82245026599177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16025.749 -16025.749 -16105.122 -16105.122 307.18114 307.18114 36169.751 36169.751 -787.77836 -787.77836 18000 -16027.708 -16027.708 -16102.144 -16102.144 288.07778 288.07778 36187.805 36187.805 -2127.1703 -2127.1703 Loop time of 10.2014 on 1 procs for 1000 steps with 2000 atoms Performance: 8.469 ns/day, 2.834 hours/ns, 98.026 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8823 | 9.8823 | 9.8823 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099877 | 0.099877 | 0.099877 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.64 Other | | 0.05199 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272928 ave 272928 max 272928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272928 Ave neighs/atom = 136.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460168525766, Press = -0.101451448833359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16027.708 -16027.708 -16102.144 -16102.144 288.07778 288.07778 36187.805 36187.805 -2127.1703 -2127.1703 19000 -16031.908 -16031.908 -16104.756 -16104.756 281.93199 281.93199 36160.112 36160.112 -892.07007 -892.07007 Loop time of 11.056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.448 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073703 | 0.073703 | 0.073703 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.087759 | 0.087759 | 0.087759 | 0.0 | 0.79 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273100 ave 273100 max 273100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273100 Ave neighs/atom = 136.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371725379649, Press = 0.563511531615546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16031.908 -16031.908 -16104.756 -16104.756 281.93199 281.93199 36160.112 36160.112 -892.07007 -892.07007 20000 -16026.819 -16026.819 -16104.434 -16104.434 300.37598 300.37598 36157.208 36157.208 -805.59782 -805.59782 Loop time of 8.79821 on 1 procs for 1000 steps with 2000 atoms Performance: 9.820 ns/day, 2.444 hours/ns, 113.659 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5473 | 8.5473 | 8.5473 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071571 | 0.071571 | 0.071571 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 1.90 Other | | 0.01193 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272994 ave 272994 max 272994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272994 Ave neighs/atom = 136.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223995501089, Press = 0.202869002654096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16026.819 -16026.819 -16104.434 -16104.434 300.37598 300.37598 36157.208 36157.208 -805.59782 -805.59782 21000 -16029.725 -16029.725 -16103.002 -16103.002 283.58649 283.58649 36135.341 36135.341 382.63026 382.63026 Loop time of 10.7479 on 1 procs for 1000 steps with 2000 atoms Performance: 8.039 ns/day, 2.986 hours/ns, 93.041 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.489 | 10.489 | 10.489 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051516 | 0.051516 | 0.051516 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17585 | 0.17585 | 0.17585 | 0.0 | 1.64 Other | | 0.03183 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272982 ave 272982 max 272982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272982 Ave neighs/atom = 136.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.145719936448, Press = 1.83503644714848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16029.725 -16029.725 -16103.002 -16103.002 283.58649 283.58649 36135.341 36135.341 382.63026 382.63026 22000 -16026.887 -16026.887 -16102.082 -16102.082 291.01482 291.01482 36130.073 36130.073 698.75002 698.75002 Loop time of 10.0797 on 1 procs for 1000 steps with 2000 atoms Performance: 8.572 ns/day, 2.800 hours/ns, 99.210 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8691 | 9.8691 | 9.8691 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031356 | 0.031356 | 0.031356 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 1.66 Other | | 0.01179 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273090 ave 273090 max 273090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273090 Ave neighs/atom = 136.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244102191816, Press = 2.66871766287865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16026.887 -16026.887 -16102.082 -16102.082 291.01482 291.01482 36130.073 36130.073 698.75002 698.75002 23000 -16028.214 -16028.214 -16103.505 -16103.505 291.38696 291.38696 36120.072 36120.072 1527.3533 1527.3533 Loop time of 10.994 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.958 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.739 | 10.739 | 10.739 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051567 | 0.051567 | 0.051567 | 0.0 | 0.47 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19139 | 0.19139 | 0.19139 | 0.0 | 1.74 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273094 ave 273094 max 273094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273094 Ave neighs/atom = 136.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212631644931, Press = 2.31658388846556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16028.214 -16028.214 -16103.505 -16103.505 291.38696 291.38696 36120.072 36120.072 1527.3533 1527.3533 24000 -16029.457 -16029.457 -16103.086 -16103.086 284.95003 284.95003 36108.28 36108.28 1693.7623 1693.7623 Loop time of 10.901 on 1 procs for 1000 steps with 2000 atoms Performance: 7.926 ns/day, 3.028 hours/ns, 91.735 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087064 | 0.087064 | 0.087064 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 1.40 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272994 ave 272994 max 272994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272994 Ave neighs/atom = 136.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286929026875, Press = 1.46211000609186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16029.457 -16029.457 -16103.086 -16103.086 284.95003 284.95003 36108.28 36108.28 1693.7623 1693.7623 25000 -16028.545 -16028.545 -16101.689 -16101.689 283.07158 283.07158 36107.344 36107.344 2090.6532 2090.6532 Loop time of 9.55364 on 1 procs for 1000 steps with 2000 atoms Performance: 9.044 ns/day, 2.654 hours/ns, 104.672 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3123 | 9.3123 | 9.3123 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031706 | 0.031706 | 0.031706 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17772 | 0.17772 | 0.17772 | 0.0 | 1.86 Other | | 0.03189 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273224 ave 273224 max 273224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273224 Ave neighs/atom = 136.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210344941479, Press = 1.46678111067875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16028.545 -16028.545 -16101.689 -16101.689 283.07158 283.07158 36107.344 36107.344 2090.6532 2090.6532 26000 -16025.243 -16025.243 -16101.88 -16101.88 296.59284 296.59284 36102.896 36102.896 2306.3629 2306.3629 Loop time of 11.0524 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.478 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17259 | 0.17259 | 0.17259 | 0.0 | 1.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20728 | 0.20728 | 0.20728 | 0.0 | 1.88 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273140 ave 273140 max 273140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273140 Ave neighs/atom = 136.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.311620095795, Press = 2.582620721316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16025.243 -16025.243 -16101.88 -16101.88 296.59284 296.59284 36102.896 36102.896 2306.3629 2306.3629 27000 -16027.9 -16027.9 -16103.916 -16103.916 294.18921 294.18921 36089.757 36089.757 2883.36 2883.36 Loop time of 10.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 8.474 ns/day, 2.832 hours/ns, 98.076 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9837 | 9.9837 | 9.9837 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 1.27 Other | | 0.0319 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273232 ave 273232 max 273232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273232 Ave neighs/atom = 136.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31463566846, Press = 3.29474146538143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16027.9 -16027.9 -16103.916 -16103.916 294.18921 294.18921 36089.757 36089.757 2883.36 2883.36 28000 -16026.194 -16026.194 -16100.948 -16100.948 289.30633 289.30633 36122.561 36122.561 1106.4739 1106.4739 Loop time of 10.822 on 1 procs for 1000 steps with 2000 atoms Performance: 7.984 ns/day, 3.006 hours/ns, 92.405 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091754 | 0.091754 | 0.091754 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20824 | 0.20824 | 0.20824 | 0.0 | 1.92 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273178 ave 273178 max 273178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273178 Ave neighs/atom = 136.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.33159748669, Press = 2.31410921863389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16026.194 -16026.194 -16100.948 -16100.948 289.30633 289.30633 36122.561 36122.561 1106.4739 1106.4739 29000 -16026.98 -16026.98 -16104.079 -16104.079 298.38317 298.38317 36136.804 36136.804 257.04682 257.04682 Loop time of 10.4577 on 1 procs for 1000 steps with 2000 atoms Performance: 8.262 ns/day, 2.905 hours/ns, 95.623 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.226 | 10.226 | 10.226 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051415 | 0.051415 | 0.051415 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 1.61 Other | | 0.01205 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273138 ave 273138 max 273138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273138 Ave neighs/atom = 136.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21561033677, Press = 1.58584214250392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16026.98 -16026.98 -16104.079 -16104.079 298.38317 298.38317 36136.804 36136.804 257.04682 257.04682 30000 -16028.205 -16028.205 -16102.586 -16102.586 287.86081 287.86081 36186.867 36186.867 -2221.8464 -2221.8464 Loop time of 11.0538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.466 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08837 | 0.08837 | 0.08837 | 0.0 | 0.80 Other | | 0.01282 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273020 ave 273020 max 273020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273020 Ave neighs/atom = 136.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214663721517, Press = 1.79674511375446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16028.205 -16028.205 -16102.586 -16102.586 287.86081 287.86081 36186.867 36186.867 -2221.8464 -2221.8464 31000 -16029.493 -16029.493 -16104.902 -16104.902 291.84073 291.84073 36173.106 36173.106 -1570.2122 -1570.2122 Loop time of 10.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.206 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 1.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16752 | 0.16752 | 0.16752 | 0.0 | 1.53 Other | | 0.01199 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 136.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.113997130588, Press = 1.55668226894116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16029.493 -16029.493 -16104.902 -16104.902 291.84073 291.84073 36173.106 36173.106 -1570.2122 -1570.2122 32000 -16026.823 -16026.823 -16103.132 -16103.132 295.32329 295.32329 36194.391 36194.391 -2455.7626 -2455.7626 Loop time of 10.0153 on 1 procs for 1000 steps with 2000 atoms Performance: 8.627 ns/day, 2.782 hours/ns, 99.848 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8239 | 9.8239 | 9.8239 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030997 | 0.030997 | 0.030997 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 1.48 Other | | 0.01183 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 136.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.137237257923, Press = -0.451307500045766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16026.823 -16026.823 -16103.132 -16103.132 295.32329 295.32329 36194.391 36194.391 -2455.7626 -2455.7626 33000 -16026.658 -16026.658 -16100.438 -16100.438 285.53883 285.53883 36211.603 36211.603 -3368.3498 -3368.3498 Loop time of 9.30232 on 1 procs for 1000 steps with 2000 atoms Performance: 9.288 ns/day, 2.584 hours/ns, 107.500 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0823 | 9.0823 | 9.0823 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050893 | 0.050893 | 0.050893 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15745 | 0.15745 | 0.15745 | 0.0 | 1.69 Other | | 0.01163 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272896 ave 272896 max 272896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272896 Ave neighs/atom = 136.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.113646018323, Press = 0.269104638287872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16026.658 -16026.658 -16100.438 -16100.438 285.53883 285.53883 36211.603 36211.603 -3368.3498 -3368.3498 34000 -16028.407 -16028.407 -16102.492 -16102.492 286.71633 286.71633 36162.4 36162.4 -874.40792 -874.40792 Loop time of 9.47788 on 1 procs for 1000 steps with 2000 atoms Performance: 9.116 ns/day, 2.633 hours/ns, 105.509 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2474 | 9.2474 | 9.2474 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030994 | 0.030994 | 0.030994 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1875 | 0.1875 | 0.1875 | 0.0 | 1.98 Other | | 0.012 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272956 ave 272956 max 272956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272956 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.120247865343, Press = 1.06037171552541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16028.407 -16028.407 -16102.492 -16102.492 286.71633 286.71633 36162.4 36162.4 -874.40792 -874.40792 35000 -16027.607 -16027.607 -16105.67 -16105.67 302.11138 302.11138 36149.928 36149.928 -278.75614 -278.75614 Loop time of 10.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.773 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8117 | 9.8117 | 9.8117 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071278 | 0.071278 | 0.071278 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10805 | 0.10805 | 0.10805 | 0.0 | 1.08 Other | | 0.03173 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272954 ave 272954 max 272954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272954 Ave neighs/atom = 136.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.062532875205, Press = 2.06167880945744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16027.607 -16027.607 -16105.67 -16105.67 302.11138 302.11138 36149.928 36149.928 -278.75614 -278.75614 36000 -16027.315 -16027.315 -16103.201 -16103.201 293.68716 293.68716 36164.014 36164.014 -892.25381 -892.25381 Loop time of 9.45089 on 1 procs for 1000 steps with 2000 atoms Performance: 9.142 ns/day, 2.625 hours/ns, 105.810 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2122 | 9.2122 | 9.2122 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041078 | 0.041078 | 0.041078 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 1.97 Other | | 0.01176 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272914 ave 272914 max 272914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272914 Ave neighs/atom = 136.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.066695672552, Press = 2.17577536746597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16027.315 -16027.315 -16103.201 -16103.201 293.68716 293.68716 36164.014 36164.014 -892.25381 -892.25381 37000 -16026.698 -16026.698 -16102.398 -16102.398 292.96656 292.96656 36190.598 36190.598 -2345.3227 -2345.3227 Loop time of 10.664 on 1 procs for 1000 steps with 2000 atoms Performance: 8.102 ns/day, 2.962 hours/ns, 93.773 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19869 | 0.19869 | 0.19869 | 0.0 | 1.86 Other | | 0.02936 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272944 ave 272944 max 272944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272944 Ave neighs/atom = 136.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.054302236287, Press = 2.63392384814921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16026.698 -16026.698 -16102.398 -16102.398 292.96656 292.96656 36190.598 36190.598 -2345.3227 -2345.3227 38000 -16027.695 -16027.695 -16104.124 -16104.124 295.7883 295.7883 36143.43 36143.43 2.6008646 2.6008646 Loop time of 9.72121 on 1 procs for 1000 steps with 2000 atoms Performance: 8.888 ns/day, 2.700 hours/ns, 102.868 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4499 | 9.4499 | 9.4499 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20812 | 0.20812 | 0.20812 | 0.0 | 2.14 Other | | 0.03184 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272898 ave 272898 max 272898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272898 Ave neighs/atom = 136.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112270480271, Press = 2.72710705923063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16027.695 -16027.695 -16104.124 -16104.124 295.7883 295.7883 36143.43 36143.43 2.6008646 2.6008646 39000 -16026.569 -16026.569 -16103.813 -16103.813 298.94058 298.94058 36124.128 36124.128 1126.6419 1126.6419 Loop time of 10.7586 on 1 procs for 1000 steps with 2000 atoms Performance: 8.031 ns/day, 2.988 hours/ns, 92.949 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0715 | 0.0715 | 0.0715 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 1.38 Other | | 0.01215 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273056 ave 273056 max 273056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273056 Ave neighs/atom = 136.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119233718887, Press = 1.473548189158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16026.569 -16026.569 -16103.813 -16103.813 298.94058 298.94058 36124.128 36124.128 1126.6419 1126.6419 40000 -16029.4 -16029.4 -16103.153 -16103.153 285.4297 285.4297 36116.645 36116.645 1486.62 1486.62 Loop time of 8.10216 on 1 procs for 1000 steps with 2000 atoms Performance: 10.664 ns/day, 2.251 hours/ns, 123.424 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8706 | 7.8706 | 7.8706 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071443 | 0.071443 | 0.071443 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12827 | 0.12827 | 0.12827 | 0.0 | 1.58 Other | | 0.03184 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273018 ave 273018 max 273018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273018 Ave neighs/atom = 136.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130276435285, Press = 0.583383636045482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16029.4 -16029.4 -16103.153 -16103.153 285.4297 285.4297 36116.645 36116.645 1486.62 1486.62 41000 -16025.782 -16025.782 -16103.362 -16103.362 300.2414 300.2414 36110.618 36110.618 2035.2178 2035.2178 Loop time of 9.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 9.504 ns/day, 2.525 hours/ns, 109.998 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8395 | 8.8395 | 8.8395 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051338 | 0.051338 | 0.051338 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16824 | 0.16824 | 0.16824 | 0.0 | 1.85 Other | | 0.03202 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273062 ave 273062 max 273062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273062 Ave neighs/atom = 136.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.143256130482, Press = 0.666012318216101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16025.782 -16025.782 -16103.362 -16103.362 300.2414 300.2414 36110.618 36110.618 2035.2178 2035.2178 42000 -16027.522 -16027.522 -16102.567 -16102.567 290.43003 290.43003 36110.984 36110.984 2128.5558 2128.5558 Loop time of 8.85602 on 1 procs for 1000 steps with 2000 atoms Performance: 9.756 ns/day, 2.460 hours/ns, 112.918 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6258 | 8.6258 | 8.6258 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03096 | 0.03096 | 0.03096 | 0.0 | 0.35 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.89 Other | | 0.03163 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273086 ave 273086 max 273086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273086 Ave neighs/atom = 136.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 36145.2054207055 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0