# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00022006 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.115 23279.115 3712.6241 3712.6241 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.30351 291.30351 23361.498 23361.498 908.91166 908.91166 Loop time of 27.4204 on 1 procs for 1000 steps with 2000 atoms Performance: 3.151 ns/day, 7.617 hours/ns, 36.469 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.672 | 26.672 | 26.672 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21671 | 0.21671 | 0.21671 | 0.0 | 0.79 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.48783 | 0.48783 | 0.48783 | 0.0 | 1.78 Other | | 0.04339 | | | 0.16 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.30351 291.30351 23361.498 23361.498 908.91166 908.91166 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54155 311.54155 23342.074 23342.074 2212.8491 2212.8491 Loop time of 27.9178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.095 ns/day, 7.755 hours/ns, 35.819 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.272 | 27.272 | 27.272 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067409 | 0.067409 | 0.067409 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49453 | 0.49453 | 0.49453 | 0.0 | 1.77 Other | | 0.08416 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332660 ave 332660 max 332660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332660 Ave neighs/atom = 166.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54155 311.54155 23342.074 23342.074 2212.8491 2212.8491 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.08859 -726.08859 Loop time of 25.6443 on 1 procs for 1000 steps with 2000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.995 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.127 | 25.127 | 25.127 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096358 | 0.096358 | 0.096358 | 0.0 | 0.38 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.40729 | 0.40729 | 0.40729 | 0.0 | 1.59 Other | | 0.01342 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333586 ave 333586 max 333586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333586 Ave neighs/atom = 166.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.08859 -726.08859 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87721 307.87721 23387.366 23387.366 -357.95159 -357.95159 Loop time of 25.0535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.449 ns/day, 6.959 hours/ns, 39.915 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.698 | 24.698 | 24.698 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095801 | 0.095801 | 0.095801 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.19624 | 0.19624 | 0.19624 | 0.0 | 0.78 Other | | 0.06366 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333012 ave 333012 max 333012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333012 Ave neighs/atom = 166.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87721 307.87721 23387.366 23387.366 -357.95159 -357.95159 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58752 321.58752 23332.537 23332.537 2795.0315 2795.0315 Loop time of 23.548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.669 ns/day, 6.541 hours/ns, 42.467 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.17 | 23.17 | 23.17 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096759 | 0.096759 | 0.096759 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26819 | 0.26819 | 0.26819 | 0.0 | 1.14 Other | | 0.01343 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333388 ave 333388 max 333388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333388 Ave neighs/atom = 166.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.470039483083, Press = -840.520805398926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58752 321.58752 23332.537 23332.537 2795.0315 2795.0315 6000 -8076.9113 -8076.9113 -8156.3899 -8156.3899 307.59055 307.59055 23371.496 23371.496 60.632998 60.632998 Loop time of 23.488 on 1 procs for 1000 steps with 2000 atoms Performance: 3.678 ns/day, 6.524 hours/ns, 42.575 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.932 | 22.932 | 22.932 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24762 | 0.24762 | 0.24762 | 0.0 | 1.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27445 | 0.27445 | 0.27445 | 0.0 | 1.17 Other | | 0.0339 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333998 ave 333998 max 333998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333998 Ave neighs/atom = 166.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.223386368004, Press = -124.030773536914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8076.9113 -8076.9113 -8156.3899 -8156.3899 307.59055 307.59055 23371.496 23371.496 60.632998 60.632998 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50358 305.50358 23379.437 23379.437 -895.64231 -895.64231 Loop time of 22.0321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.922 ns/day, 6.120 hours/ns, 45.388 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.465 | 21.465 | 21.465 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22127 | 0.22127 | 0.22127 | 0.0 | 1.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30035 | 0.30035 | 0.30035 | 0.0 | 1.36 Other | | 0.04504 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332998 ave 332998 max 332998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332998 Ave neighs/atom = 166.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.39057092056, Press = -11.1021948028445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50358 305.50358 23379.437 23379.437 -895.64231 -895.64231 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69651 319.69651 23350.446 23350.446 1163.4625 1163.4625 Loop time of 21.0831 on 1 procs for 1000 steps with 2000 atoms Performance: 4.098 ns/day, 5.856 hours/ns, 47.431 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.569 | 20.569 | 20.569 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37462 | 0.37462 | 0.37462 | 0.0 | 1.78 Other | | 0.03332 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333844 ave 333844 max 333844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333844 Ave neighs/atom = 166.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.712639612451, Press = -29.419700318424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69651 319.69651 23350.446 23350.446 1163.4625 1163.4625 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58934 317.58934 23405.159 23405.159 -2024.4469 -2024.4469 Loop time of 21.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.341 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.803 | 20.803 | 20.803 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18034 | 0.18034 | 0.18034 | 0.0 | 0.85 Other | | 0.01352 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333470 ave 333470 max 333470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333470 Ave neighs/atom = 166.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.888682665851, Press = -29.4282695071441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58934 317.58934 23405.159 23405.159 -2024.4469 -2024.4469 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.21665 313.21665 23388.881 23388.881 -894.95107 -894.95107 Loop time of 20.7502 on 1 procs for 1000 steps with 2000 atoms Performance: 4.164 ns/day, 5.764 hours/ns, 48.192 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.418 | 20.418 | 20.418 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066337 | 0.066337 | 0.066337 | 0.0 | 0.32 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.2122 | 0.2122 | 0.2122 | 0.0 | 1.02 Other | | 0.05358 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333486 ave 333486 max 333486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333486 Ave neighs/atom = 166.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.258264343596, Press = -4.02841906470114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.21665 313.21665 23388.881 23388.881 -894.95107 -894.95107 11000 -8078.8669 -8078.8669 -8159.1096 -8159.1096 310.54755 310.54755 23361.458 23361.458 893.20037 893.20037 Loop time of 22.6691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.811 ns/day, 6.297 hours/ns, 44.113 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.998 | 21.998 | 21.998 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.45634 | 0.45634 | 0.45634 | 0.0 | 2.01 Other | | 0.06464 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333464 ave 333464 max 333464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333464 Ave neighs/atom = 166.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.580906498057, Press = -13.4756047826598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8078.8669 -8078.8669 -8159.1096 -8159.1096 310.54755 310.54755 23361.458 23361.458 893.20037 893.20037 12000 -8075.6475 -8075.6475 -8158.5141 -8158.5141 320.70214 320.70214 23415.048 23415.048 -2440.6772 -2440.6772 Loop time of 21.4742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.023 ns/day, 5.965 hours/ns, 46.568 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.832 | 20.832 | 20.832 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17731 | 0.17731 | 0.17731 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41076 | 0.41076 | 0.41076 | 0.0 | 1.91 Other | | 0.05412 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333444 ave 333444 max 333444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333444 Ave neighs/atom = 166.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.696252329141, Press = -19.116244254766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8075.6475 -8075.6475 -8158.5141 -8158.5141 320.70214 320.70214 23415.048 23415.048 -2440.6772 -2440.6772 13000 -8079.1915 -8079.1915 -8160.3811 -8160.3811 314.21214 314.21214 23403.502 23403.502 -2166.2755 -2166.2755 Loop time of 20.1507 on 1 procs for 1000 steps with 2000 atoms Performance: 4.288 ns/day, 5.597 hours/ns, 49.626 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.819 | 19.819 | 19.819 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066218 | 0.066218 | 0.066218 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19157 | 0.19157 | 0.19157 | 0.0 | 0.95 Other | | 0.07352 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333520 ave 333520 max 333520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333520 Ave neighs/atom = 166.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850021362916, Press = 4.1767586621605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8079.1915 -8079.1915 -8160.3811 -8160.3811 314.21214 314.21214 23403.502 23403.502 -2166.2755 -2166.2755 14000 -8077.8809 -8077.8809 -8159.3876 -8159.3876 315.4395 315.4395 23360.872 23360.872 1040.1706 1040.1706 Loop time of 20.7716 on 1 procs for 1000 steps with 2000 atoms Performance: 4.160 ns/day, 5.770 hours/ns, 48.143 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.26 | 20.26 | 20.26 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18726 | 0.18726 | 0.18726 | 0.0 | 0.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28085 | 0.28085 | 0.28085 | 0.0 | 1.35 Other | | 0.04341 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333402 ave 333402 max 333402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333402 Ave neighs/atom = 166.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.6888574102, Press = -5.8991154011262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8077.8809 -8077.8809 -8159.3876 -8159.3876 315.4395 315.4395 23360.872 23360.872 1040.1706 1040.1706 15000 -8079.0334 -8079.0334 -8159.8665 -8159.8665 312.83266 312.83266 23382.28 23382.28 -611.00257 -611.00257 Loop time of 19.601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.018 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 19.151 | 19.151 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23023 | 0.23023 | 0.23023 | 0.0 | 1.17 Other | | 0.0337 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333586 ave 333586 max 333586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333586 Ave neighs/atom = 166.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.454129317718, Press = -6.73894587255644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8079.0334 -8079.0334 -8159.8665 -8159.8665 312.83266 312.83266 23382.28 23382.28 -611.00257 -611.00257 16000 -8074.7614 -8074.7614 -8158.3006 -8158.3006 323.30537 323.30537 23382.837 23382.837 -146.01776 -146.01776 Loop time of 21.3209 on 1 procs for 1000 steps with 2000 atoms Performance: 4.052 ns/day, 5.922 hours/ns, 46.902 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.731 | 20.731 | 20.731 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.83 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33019 | 0.33019 | 0.33019 | 0.0 | 1.55 Other | | 0.08348 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333526 ave 333526 max 333526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333526 Ave neighs/atom = 166.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.650182805675, Press = -0.472229400406086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8074.7614 -8074.7614 -8158.3006 -8158.3006 323.30537 323.30537 23382.837 23382.837 -146.01776 -146.01776 17000 -8076.4552 -8076.4552 -8157.7003 -8157.7003 314.42699 314.42699 23335.871 23335.871 3019.4013 3019.4013 Loop time of 19.3838 on 1 procs for 1000 steps with 2000 atoms Performance: 4.457 ns/day, 5.384 hours/ns, 51.589 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.987 | 18.987 | 18.987 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11608 | 0.11608 | 0.11608 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24707 | 0.24707 | 0.24707 | 0.0 | 1.27 Other | | 0.03338 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333332 ave 333332 max 333332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333332 Ave neighs/atom = 166.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689713170185, Press = -2.05260517845989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8076.4552 -8076.4552 -8157.7003 -8157.7003 314.42699 314.42699 23335.871 23335.871 3019.4013 3019.4013 18000 -8082.9255 -8082.9255 -8161.2651 -8161.2651 303.18225 303.18225 23381.922 23381.922 -723.05864 -723.05864 Loop time of 20.6717 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.742 hours/ns, 48.375 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.311 | 20.311 | 20.311 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076126 | 0.076126 | 0.076126 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25124 | 0.25124 | 0.25124 | 0.0 | 1.22 Other | | 0.03322 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333742 ave 333742 max 333742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333742 Ave neighs/atom = 166.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.61781849118, Press = -14.3987604340088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8082.9255 -8082.9255 -8161.2651 -8161.2651 303.18225 303.18225 23381.922 23381.922 -723.05864 -723.05864 19000 -8076.1432 -8076.1432 -8158.0265 -8158.0265 316.89697 316.89697 23394.854 23394.854 -1072.7598 -1072.7598 Loop time of 19.3415 on 1 procs for 1000 steps with 2000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.702 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.841 | 18.841 | 18.841 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.116 | 0.116 | 0.116 | 0.0 | 0.60 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.33105 | 0.33105 | 0.33105 | 0.0 | 1.71 Other | | 0.05359 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333412 ave 333412 max 333412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333412 Ave neighs/atom = 166.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.524671587161, Press = -2.55576352594142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8076.1432 -8076.1432 -8158.0265 -8158.0265 316.89697 316.89697 23394.854 23394.854 -1072.7598 -1072.7598 20000 -8077.5147 -8077.5147 -8158.1516 -8158.1516 312.07336 312.07336 23363.472 23363.472 827.47295 827.47295 Loop time of 19.3917 on 1 procs for 1000 steps with 2000 atoms Performance: 4.456 ns/day, 5.387 hours/ns, 51.568 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.97 | 18.97 | 18.97 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 0.91 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23188 | 0.23188 | 0.23188 | 0.0 | 1.20 Other | | 0.01356 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333484 ave 333484 max 333484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333484 Ave neighs/atom = 166.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.539055300246, Press = -1.67701974060391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8077.5147 -8077.5147 -8158.1516 -8158.1516 312.07336 312.07336 23363.472 23363.472 827.47295 827.47295 21000 -8078.9555 -8078.9555 -8157.0124 -8157.0124 302.08806 302.08806 23365.08 23365.08 1011.3947 1011.3947 Loop time of 19.371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.624 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.962 | 18.962 | 18.962 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075824 | 0.075824 | 0.075824 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2795 | 0.2795 | 0.2795 | 0.0 | 1.44 Other | | 0.05343 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333438 ave 333438 max 333438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333438 Ave neighs/atom = 166.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744692156587, Press = -3.42776371634721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8078.9555 -8078.9555 -8157.0124 -8157.0124 302.08806 302.08806 23365.08 23365.08 1011.3947 1011.3947 22000 -8073.1863 -8073.1863 -8157.2044 -8157.2044 325.159 325.159 23389.529 23389.529 -759.56112 -759.56112 Loop time of 20.6646 on 1 procs for 1000 steps with 2000 atoms Performance: 4.181 ns/day, 5.740 hours/ns, 48.392 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.323 | 20.323 | 20.323 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086463 | 0.086463 | 0.086463 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22158 | 0.22158 | 0.22158 | 0.0 | 1.07 Other | | 0.03326 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333430 ave 333430 max 333430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333430 Ave neighs/atom = 166.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893798920035, Press = -5.55273891652114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8073.1863 -8073.1863 -8157.2044 -8157.2044 325.159 325.159 23389.529 23389.529 -759.56112 -759.56112 23000 -8079.9707 -8079.9707 -8159.6586 -8159.6586 308.40051 308.40051 23387.896 23387.896 -882.716 -882.716 Loop time of 21.5659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.369 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.152 | 21.152 | 21.152 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13647 | 0.13647 | 0.13647 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26311 | 0.26311 | 0.26311 | 0.0 | 1.22 Other | | 0.01389 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333382 ave 333382 max 333382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333382 Ave neighs/atom = 166.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.98767905187, Press = -2.15246346787371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8079.9707 -8079.9707 -8159.6586 -8159.6586 308.40051 308.40051 23387.896 23387.896 -882.716 -882.716 24000 -8081.7524 -8081.7524 -8162.686 -8162.686 313.22139 313.22139 23346.723 23346.723 1716.3812 1716.3812 Loop time of 19.9036 on 1 procs for 1000 steps with 2000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.242 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.566 | 19.566 | 19.566 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076017 | 0.076017 | 0.076017 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.96 Other | | 0.07014 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333446 ave 333446 max 333446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333446 Ave neighs/atom = 166.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965248967823, Press = -1.64857286251261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8081.7524 -8081.7524 -8162.686 -8162.686 313.22139 313.22139 23346.723 23346.723 1716.3812 1716.3812 25000 -8077.3196 -8077.3196 -8156.4218 -8156.4218 306.13352 306.13352 23368.898 23368.898 312.19831 312.19831 Loop time of 21.1846 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.204 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.744 | 20.744 | 20.744 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16573 | 0.16573 | 0.16573 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20152 | 0.20152 | 0.20152 | 0.0 | 0.95 Other | | 0.07323 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334026 ave 334026 max 334026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334026 Ave neighs/atom = 167.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831557627657, Press = -5.90516032716849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8077.3196 -8077.3196 -8156.4218 -8156.4218 306.13352 306.13352 23368.898 23368.898 312.19831 312.19831 26000 -8078.0843 -8078.0843 -8159.3693 -8159.3693 314.58138 314.58138 23433.469 23433.469 -3746.534 -3746.534 Loop time of 21.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 4.111 ns/day, 5.838 hours/ns, 47.584 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.616 | 20.616 | 20.616 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065463 | 0.065463 | 0.065463 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32058 | 0.32058 | 0.32058 | 0.0 | 1.53 Other | | 0.01306 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333240 ave 333240 max 333240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333240 Ave neighs/atom = 166.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786543215229, Press = -2.77855035525286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8078.0843 -8078.0843 -8159.3693 -8159.3693 314.58138 314.58138 23433.469 23433.469 -3746.534 -3746.534 27000 -8074.8848 -8074.8848 -8157.463 -8157.463 319.586 319.586 23350.518 23350.518 2053.1648 2053.1648 Loop time of 20.3482 on 1 procs for 1000 steps with 2000 atoms Performance: 4.246 ns/day, 5.652 hours/ns, 49.144 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.988 | 19.988 | 19.988 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056587 | 0.056587 | 0.056587 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26973 | 0.26973 | 0.26973 | 0.0 | 1.33 Other | | 0.03367 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333196 ave 333196 max 333196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333196 Ave neighs/atom = 166.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774597835574, Press = -0.519022710677439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8074.8848 -8074.8848 -8157.463 -8157.463 319.586 319.586 23350.518 23350.518 2053.1648 2053.1648 28000 -8078.3089 -8078.3089 -8158.6289 -8158.6289 310.84658 310.84658 23373.804 23373.804 265.70767 265.70767 Loop time of 19.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 4.476 ns/day, 5.363 hours/ns, 51.800 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.822 | 18.822 | 18.822 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085656 | 0.085656 | 0.085656 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35317 | 0.35317 | 0.35317 | 0.0 | 1.83 Other | | 0.04457 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333568 ave 333568 max 333568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333568 Ave neighs/atom = 166.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792577413675, Press = -2.29387444500357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8078.3089 -8078.3089 -8158.6289 -8158.6289 310.84658 310.84658 23373.804 23373.804 265.70767 265.70767 29000 -8075.7673 -8075.7673 -8155.4036 -8155.4036 308.2007 308.2007 23367.706 23367.706 604.54728 604.54728 Loop time of 19.9819 on 1 procs for 1000 steps with 2000 atoms Performance: 4.324 ns/day, 5.551 hours/ns, 50.045 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21691 | 0.21691 | 0.21691 | 0.0 | 1.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.39089 | 0.39089 | 0.39089 | 0.0 | 1.96 Other | | 0.07363 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333266 ave 333266 max 333266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333266 Ave neighs/atom = 166.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810288626395, Press = -1.60916998718305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8075.7673 -8075.7673 -8155.4036 -8155.4036 308.2007 308.2007 23367.706 23367.706 604.54728 604.54728 30000 -8078.8761 -8078.8761 -8160.4185 -8160.4185 315.57758 315.57758 23372.611 23372.611 309.26085 309.26085 Loop time of 22.5235 on 1 procs for 1000 steps with 2000 atoms Performance: 3.836 ns/day, 6.257 hours/ns, 44.398 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.072 | 22.072 | 22.072 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096141 | 0.096141 | 0.096141 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32202 | 0.32202 | 0.32202 | 0.0 | 1.43 Other | | 0.03365 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333306 ave 333306 max 333306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333306 Ave neighs/atom = 166.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788715457447, Press = -3.34760425515569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8078.8761 -8078.8761 -8160.4185 -8160.4185 315.57758 315.57758 23372.611 23372.611 309.26085 309.26085 31000 -8079.2537 -8079.2537 -8160.4788 -8160.4788 314.34963 314.34963 23414.251 23414.251 -2368.1118 -2368.1118 Loop time of 24.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.554 ns/day, 6.754 hours/ns, 41.129 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.787 | 23.787 | 23.787 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068075 | 0.068075 | 0.068075 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40407 | 0.40407 | 0.40407 | 0.0 | 1.66 Other | | 0.05394 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333610 ave 333610 max 333610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333610 Ave neighs/atom = 166.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791983121756, Press = -2.57178930556634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8079.2537 -8079.2537 -8160.4788 -8160.4788 314.34963 314.34963 23414.251 23414.251 -2368.1118 -2368.1118 32000 -8078.2374 -8078.2374 -8157.7445 -8157.7445 307.70051 307.70051 23364.571 23364.571 1506.9469 1506.9469 Loop time of 23.8709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.619 ns/day, 6.631 hours/ns, 41.892 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.372 | 23.372 | 23.372 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.45 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25316 | 0.25316 | 0.25316 | 0.0 | 1.06 Other | | 0.1388 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333360 ave 333360 max 333360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333360 Ave neighs/atom = 166.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.68931175046, Press = 0.832480032987436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8078.2374 -8078.2374 -8157.7445 -8157.7445 307.70051 307.70051 23364.571 23364.571 1506.9469 1506.9469 33000 -8080.8102 -8080.8102 -8159.0911 -8159.0911 302.95523 302.95523 23348.097 23348.097 1742.0384 1742.0384 Loop time of 24.0775 on 1 procs for 1000 steps with 2000 atoms Performance: 3.588 ns/day, 6.688 hours/ns, 41.533 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.503 | 23.503 | 23.503 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15763 | 0.15763 | 0.15763 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38331 | 0.38331 | 0.38331 | 0.0 | 1.59 Other | | 0.03377 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333420 ave 333420 max 333420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333420 Ave neighs/atom = 166.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.666259241799, Press = -4.41802744916797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8080.8102 -8080.8102 -8159.0911 -8159.0911 302.95523 302.95523 23348.097 23348.097 1742.0384 1742.0384 34000 -8078.6773 -8078.6773 -8159.0685 -8159.0685 311.12218 311.12218 23400.776 23400.776 -1635.5225 -1635.5225 Loop time of 23.1935 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.116 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.852 | 22.852 | 22.852 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.61 Other | | 0.04357 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333660 ave 333660 max 333660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333660 Ave neighs/atom = 166.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.584158508663, Press = -2.54472775385835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8078.6773 -8078.6773 -8159.0685 -8159.0685 311.12218 311.12218 23400.776 23400.776 -1635.5225 -1635.5225 35000 -8076.3428 -8076.3428 -8158.4875 -8158.4875 317.90839 317.90839 23384.791 23384.791 -341.55672 -341.55672 Loop time of 22.8512 on 1 procs for 1000 steps with 2000 atoms Performance: 3.781 ns/day, 6.348 hours/ns, 43.761 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.42 | 22.42 | 22.42 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17595 | 0.17595 | 0.17595 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21135 | 0.21135 | 0.21135 | 0.0 | 0.92 Other | | 0.04384 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333356 ave 333356 max 333356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333356 Ave neighs/atom = 166.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.626101940711, Press = -1.37331392746458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8076.3428 -8076.3428 -8158.4875 -8158.4875 317.90839 317.90839 23384.791 23384.791 -341.55672 -341.55672 36000 -8079.9149 -8079.9149 -8160.4465 -8160.4465 311.66551 311.66551 23382.414 23382.414 -281.28123 -281.28123 Loop time of 22.4 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.643 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.858 | 21.858 | 21.858 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42279 | 0.42279 | 0.42279 | 0.0 | 1.89 Other | | 0.01328 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333548 ave 333548 max 333548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333548 Ave neighs/atom = 166.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.643674912463, Press = -2.69931435667896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8079.9149 -8079.9149 -8160.4465 -8160.4465 311.66551 311.66551 23382.414 23382.414 -281.28123 -281.28123 37000 -8076.2417 -8076.2417 -8158.1842 -8158.1842 317.12606 317.12606 23372.412 23372.412 564.14025 564.14025 Loop time of 21.0475 on 1 procs for 1000 steps with 2000 atoms Performance: 4.105 ns/day, 5.847 hours/ns, 47.512 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.667 | 20.667 | 20.667 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18096 | 0.18096 | 0.18096 | 0.0 | 0.86 Other | | 0.07316 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333550 ave 333550 max 333550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333550 Ave neighs/atom = 166.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.685047278895, Press = -1.61072165251338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8076.2417 -8076.2417 -8158.1842 -8158.1842 317.12606 317.12606 23372.412 23372.412 564.14025 564.14025 38000 -8079.058 -8079.058 -8158.8329 -8158.8329 308.73676 308.73676 23346.616 23346.616 2087.3606 2087.3606 Loop time of 22.1929 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.165 hours/ns, 45.060 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.611 | 21.611 | 21.611 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18631 | 0.18631 | 0.18631 | 0.0 | 0.84 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29213 | 0.29213 | 0.29213 | 0.0 | 1.32 Other | | 0.1034 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333532 ave 333532 max 333532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333532 Ave neighs/atom = 166.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.743958051858, Press = -1.30536899461442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8079.058 -8079.058 -8158.8329 -8158.8329 308.73676 308.73676 23346.616 23346.616 2087.3606 2087.3606 39000 -8072.5562 -8072.5562 -8157.3186 -8157.3186 328.0393 328.0393 23382.851 23382.851 -5.7889846 -5.7889846 Loop time of 21.5123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.485 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075958 | 0.075958 | 0.075958 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25118 | 0.25118 | 0.25118 | 0.0 | 1.17 Other | | 0.01339 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333474 ave 333474 max 333474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333474 Ave neighs/atom = 166.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80739696996, Press = -5.24454849104704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8072.5562 -8072.5562 -8157.3186 -8157.3186 328.0393 328.0393 23382.851 23382.851 -5.7889846 -5.7889846 40000 -8078.676 -8078.676 -8157.4654 -8157.4654 304.92322 304.92322 23420.573 23420.573 -2858.1244 -2858.1244 Loop time of 20.3041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.251 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.063 | 20.063 | 20.063 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096285 | 0.096285 | 0.096285 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.64 Other | | 0.01364 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333442 ave 333442 max 333442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333442 Ave neighs/atom = 166.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895270205275, Press = -1.24033910964665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8078.676 -8078.676 -8157.4654 -8157.4654 304.92322 304.92322 23420.573 23420.573 -2858.1244 -2858.1244 41000 -8076.7606 -8076.7606 -8160.358 -8160.358 323.53066 323.53066 23372.025 23372.025 657.25761 657.25761 Loop time of 20.1989 on 1 procs for 1000 steps with 2000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.508 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.641 | 19.641 | 19.641 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31769 | 0.31769 | 0.31769 | 0.0 | 1.57 Other | | 0.07409 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333074 ave 333074 max 333074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333074 Ave neighs/atom = 166.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899703912909, Press = -0.417676311096327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8076.7606 -8076.7606 -8160.358 -8160.358 323.53066 323.53066 23372.025 23372.025 657.25761 657.25761 42000 -8077.9668 -8077.9668 -8158.1643 -8158.1643 310.37275 310.37275 23369.269 23369.269 6.4941952 6.4941952 Loop time of 19.9026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.245 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.579 | 19.579 | 19.579 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097218 | 0.097218 | 0.097218 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2131 | 0.2131 | 0.2131 | 0.0 | 1.07 Other | | 0.01366 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333518 ave 333518 max 333518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333518 Ave neighs/atom = 166.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88338994581, Press = -1.56572759732864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8077.9668 -8077.9668 -8158.1643 -8158.1643 310.37275 310.37275 23369.269 23369.269 6.4941952 6.4941952 43000 -8077.8834 -8077.8834 -8158.9473 -8158.9473 313.72562 313.72562 23368.48 23368.48 468.2798 468.2798 Loop time of 19.7696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.583 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.148 | 19.148 | 19.148 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23647 | 0.23647 | 0.23647 | 0.0 | 1.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35179 | 0.35179 | 0.35179 | 0.0 | 1.78 Other | | 0.03377 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333332 ave 333332 max 333332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333332 Ave neighs/atom = 166.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807994396231, Press = -1.65858225942801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8077.8834 -8077.8834 -8158.9473 -8158.9473 313.72562 313.72562 23368.48 23368.48 468.2798 468.2798 44000 -8078.2579 -8078.2579 -8159.1947 -8159.1947 313.23388 313.23388 23386.82 23386.82 -846.4062 -846.4062 Loop time of 19.0192 on 1 procs for 1000 steps with 2000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.579 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.612 | 18.612 | 18.612 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 1.28 Other | | 0.03327 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333522 ave 333522 max 333522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333522 Ave neighs/atom = 166.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790191092411, Press = -2.73961987651904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8078.2579 -8078.2579 -8159.1947 -8159.1947 313.23388 313.23388 23386.82 23386.82 -846.4062 -846.4062 45000 -8077.7644 -8077.7644 -8158.5995 -8158.5995 312.84014 312.84014 23378.669 23378.669 66.561002 66.561002 Loop time of 18.596 on 1 procs for 1000 steps with 2000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.775 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056755 | 0.056755 | 0.056755 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26185 | 0.26185 | 0.26185 | 0.0 | 1.41 Other | | 0.01361 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333626 ave 333626 max 333626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333626 Ave neighs/atom = 166.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744292460619, Press = -0.277872906837033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8077.7644 -8077.7644 -8158.5995 -8158.5995 312.84014 312.84014 23378.669 23378.669 66.561002 66.561002 46000 -8076.1221 -8076.1221 -8160.1248 -8160.1248 325.0993 325.0993 23338.674 23338.674 2766.719 2766.719 Loop time of 18.4109 on 1 procs for 1000 steps with 2000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.316 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.03 | 18.03 | 18.03 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21129 | 0.21129 | 0.21129 | 0.0 | 1.15 Other | | 0.01343 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333536 ave 333536 max 333536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333536 Ave neighs/atom = 166.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.699157307627, Press = -2.06766014755233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8076.1221 -8076.1221 -8160.1248 -8160.1248 325.0993 325.0993 23338.674 23338.674 2766.719 2766.719 47000 -8084.8346 -8084.8346 -8162.4671 -8162.4671 300.44563 300.44563 23380.341 23380.341 -726.01856 -726.01856 Loop time of 17.4451 on 1 procs for 1000 steps with 2000 atoms Performance: 4.953 ns/day, 4.846 hours/ns, 57.323 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.059 | 17.059 | 17.059 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20107 | 0.20107 | 0.20107 | 0.0 | 1.15 Other | | 0.06347 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333898 ave 333898 max 333898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333898 Ave neighs/atom = 166.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.662538274259, Press = -2.82899195547142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8084.8346 -8084.8346 -8162.4671 -8162.4671 300.44563 300.44563 23380.341 23380.341 -726.01856 -726.01856 48000 -8076.9077 -8076.9077 -8159.4396 -8159.4396 319.40694 319.40694 23402.371 23402.371 -1626.6508 -1626.6508 Loop time of 17.7968 on 1 procs for 1000 steps with 2000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.190 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.375 | 17.375 | 17.375 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21736 | 0.21736 | 0.21736 | 0.0 | 1.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19078 | 0.19078 | 0.19078 | 0.0 | 1.07 Other | | 0.01348 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333542 ave 333542 max 333542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333542 Ave neighs/atom = 166.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.640600093755, Press = -0.337719546055477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8076.9077 -8076.9077 -8159.4396 -8159.4396 319.40694 319.40694 23402.371 23402.371 -1626.6508 -1626.6508 49000 -8081.3888 -8081.3888 -8160.3921 -8160.3921 305.75091 305.75091 23315.756 23315.756 3864.5274 3864.5274 Loop time of 16.9731 on 1 procs for 1000 steps with 2000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.917 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.53 | 16.53 | 16.53 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19697 | 0.19697 | 0.19697 | 0.0 | 1.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23244 | 0.23244 | 0.23244 | 0.0 | 1.37 Other | | 0.01335 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333350 ave 333350 max 333350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333350 Ave neighs/atom = 166.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.62025746465, Press = 0.163128174777944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8081.3888 -8081.3888 -8160.3921 -8160.3921 305.75091 305.75091 23315.756 23315.756 3864.5274 3864.5274 50000 -8076.8029 -8076.8029 -8158.9169 -8158.9169 317.78948 317.78948 23369.311 23369.311 591.47768 591.47768 Loop time of 16.3257 on 1 procs for 1000 steps with 2000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.253 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.947 | 15.947 | 15.947 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096048 | 0.096048 | 0.096048 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22941 | 0.22941 | 0.22941 | 0.0 | 1.41 Other | | 0.05339 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333892 ave 333892 max 333892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333892 Ave neighs/atom = 166.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.620999025566, Press = -3.34539479244679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8076.8029 -8076.8029 -8158.9169 -8158.9169 317.78948 317.78948 23369.311 23369.311 591.47768 591.47768 51000 -8079.2246 -8079.2246 -8160.3547 -8160.3547 313.98163 313.98163 23406.062 23406.062 -2171.2503 -2171.2503 Loop time of 16.5668 on 1 procs for 1000 steps with 2000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.362 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.284 | 16.284 | 16.284 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056495 | 0.056495 | 0.056495 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21311 | 0.21311 | 0.21311 | 0.0 | 1.29 Other | | 0.01358 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333506 ave 333506 max 333506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333506 Ave neighs/atom = 166.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.657222623174, Press = -1.66996054013286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8079.2246 -8079.2246 -8160.3547 -8160.3547 313.98163 313.98163 23406.062 23406.062 -2171.2503 -2171.2503 52000 -8075.1234 -8075.1234 -8156.9164 -8156.9164 316.54753 316.54753 23368.878 23368.878 735.61306 735.61306 Loop time of 17.4299 on 1 procs for 1000 steps with 2000 atoms Performance: 4.957 ns/day, 4.842 hours/ns, 57.373 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.124 | 17.124 | 17.124 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097969 | 0.097969 | 0.097969 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17363 | 0.17363 | 0.17363 | 0.0 | 1.00 Other | | 0.03375 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333466 ave 333466 max 333466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333466 Ave neighs/atom = 166.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.733022189848, Press = -0.0245071824688847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8075.1234 -8075.1234 -8156.9164 -8156.9164 316.54753 316.54753 23368.878 23368.878 735.61306 735.61306 53000 -8078.9394 -8078.9394 -8159.5826 -8159.5826 312.09771 312.09771 23353.365 23353.365 1533.1584 1533.1584 Loop time of 16.1494 on 1 procs for 1000 steps with 2000 atoms Performance: 5.350 ns/day, 4.486 hours/ns, 61.922 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.847 | 15.847 | 15.847 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 0.94 Other | | 0.03336 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333388 ave 333388 max 333388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333388 Ave neighs/atom = 166.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776673036248, Press = -1.46665846805668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8078.9394 -8078.9394 -8159.5826 -8159.5826 312.09771 312.09771 23353.365 23353.365 1533.1584 1533.1584 54000 -8073.7171 -8073.7171 -8155.9977 -8155.9977 318.43426 318.43426 23409.833 23409.833 -1819.0918 -1819.0918 Loop time of 15.87 on 1 procs for 1000 steps with 2000 atoms Performance: 5.444 ns/day, 4.408 hours/ns, 63.012 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.629 | 15.629 | 15.629 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056341 | 0.056341 | 0.056341 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1716 | 0.1716 | 0.1716 | 0.0 | 1.08 Other | | 0.01345 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333750 ave 333750 max 333750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333750 Ave neighs/atom = 166.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818431667793, Press = -1.69594974879473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8073.7171 -8073.7171 -8155.9977 -8155.9977 318.43426 318.43426 23409.833 23409.833 -1819.0918 -1819.0918 55000 -8078.5501 -8078.5501 -8158.4636 -8158.4636 309.27334 309.27334 23365.265 23365.265 1189.1176 1189.1176 Loop time of 15.0904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.726 ns/day, 4.192 hours/ns, 66.267 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.769 | 14.769 | 14.769 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066591 | 0.066591 | 0.066591 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20182 | 0.20182 | 0.20182 | 0.0 | 1.34 Other | | 0.0533 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333024 ave 333024 max 333024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333024 Ave neighs/atom = 166.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856251913678, Press = 1.22098162446789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8078.5501 -8078.5501 -8158.4636 -8158.4636 309.27334 309.27334 23365.265 23365.265 1189.1176 1189.1176 56000 -8071.9394 -8071.9394 -8158.0595 -8158.0595 333.29369 333.29369 23337.335 23337.335 2918.2495 2918.2495 Loop time of 14.3802 on 1 procs for 1000 steps with 2000 atoms Performance: 6.008 ns/day, 3.995 hours/ns, 69.540 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063001 | 0.063001 | 0.063001 | 0.0 | 0.44 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.21014 | 0.21014 | 0.21014 | 0.0 | 1.46 Other | | 0.05385 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333556 ave 333556 max 333556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333556 Ave neighs/atom = 166.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901053473, Press = -2.0470797324937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8071.9394 -8071.9394 -8158.0595 -8158.0595 333.29369 333.29369 23337.335 23337.335 2918.2495 2918.2495 57000 -8079.4051 -8079.4051 -8158.5253 -8158.5253 306.20361 306.20361 23397.364 23397.364 -1497.1248 -1497.1248 Loop time of 14.9151 on 1 procs for 1000 steps with 2000 atoms Performance: 5.793 ns/day, 4.143 hours/ns, 67.046 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.435 | 14.435 | 14.435 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065786 | 0.065786 | 0.065786 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34111 | 0.34111 | 0.34111 | 0.0 | 2.29 Other | | 0.0734 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333492 ave 333492 max 333492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333492 Ave neighs/atom = 166.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910484896402, Press = -2.21801281179736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8079.4051 -8079.4051 -8158.5253 -8158.5253 306.20361 306.20361 23397.364 23397.364 -1497.1248 -1497.1248 58000 -8075.7788 -8075.7788 -8159.3276 -8159.3276 323.34235 323.34235 23378.22 23378.22 -96.691052 -96.691052 Loop time of 14.4515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.979 ns/day, 4.014 hours/ns, 69.197 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.082 | 14.082 | 14.082 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096179 | 0.096179 | 0.096179 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2201 | 0.2201 | 0.2201 | 0.0 | 1.52 Other | | 0.05341 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333378 ave 333378 max 333378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333378 Ave neighs/atom = 166.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921070556351, Press = -0.563095829644224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8075.7788 -8075.7788 -8159.3276 -8159.3276 323.34235 323.34235 23378.22 23378.22 -96.691052 -96.691052 59000 -8083.525 -8083.525 -8162.738 -8162.738 306.56254 306.56254 23343.365 23343.365 2164.3644 2164.3644 Loop time of 14.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 5.897 ns/day, 4.070 hours/ns, 68.251 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075635 | 0.075635 | 0.075635 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19063 | 0.19063 | 0.19063 | 0.0 | 1.30 Other | | 0.03318 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333548 ave 333548 max 333548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333548 Ave neighs/atom = 166.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89715268451, Press = -0.82040821965997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8083.525 -8083.525 -8162.738 -8162.738 306.56254 306.56254 23343.365 23343.365 2164.3644 2164.3644 60000 -8076.5522 -8076.5522 -8157.1638 -8157.1638 311.97526 311.97526 23374.351 23374.351 481.46545 481.46545 Loop time of 14.481 on 1 procs for 1000 steps with 2000 atoms Performance: 5.966 ns/day, 4.023 hours/ns, 69.056 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.13 | 14.13 | 14.13 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 0.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20982 | 0.20982 | 0.20982 | 0.0 | 1.45 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333996 ave 333996 max 333996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333996 Ave neighs/atom = 166.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863937040145, Press = -2.07779285959628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8076.5522 -8076.5522 -8157.1638 -8157.1638 311.97526 311.97526 23374.351 23374.351 481.46545 481.46545 61000 -8081.0222 -8081.0222 -8160.5153 -8160.5153 307.64671 307.64671 23403.514 23403.514 -2090.254 -2090.254 Loop time of 13.775 on 1 procs for 1000 steps with 2000 atoms Performance: 6.272 ns/day, 3.826 hours/ns, 72.595 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.596 | 13.596 | 13.596 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075716 | 0.075716 | 0.075716 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.090168 | 0.090168 | 0.090168 | 0.0 | 0.65 Other | | 0.01329 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333406 ave 333406 max 333406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333406 Ave neighs/atom = 166.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837946319791, Press = -1.45240079766985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8081.0222 -8081.0222 -8160.5153 -8160.5153 307.64671 307.64671 23403.514 23403.514 -2090.254 -2090.254 62000 -8072.1176 -8072.1176 -8155.8039 -8155.8039 323.87469 323.87469 23369.249 23369.249 1001.8261 1001.8261 Loop time of 14.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 6.092 ns/day, 3.940 hours/ns, 70.511 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.911 | 13.911 | 13.911 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076084 | 0.076084 | 0.076084 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 1.14 Other | | 0.03387 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333230 ave 333230 max 333230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333230 Ave neighs/atom = 166.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87199157743, Press = 0.806225206121766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8072.1176 -8072.1176 -8155.8039 -8155.8039 323.87469 323.87469 23369.249 23369.249 1001.8261 1001.8261 63000 -8079.9653 -8079.9653 -8157.5137 -8157.5137 300.12031 300.12031 23343.758 23343.758 2437.7704 2437.7704 Loop time of 14.8407 on 1 procs for 1000 steps with 2000 atoms Performance: 5.822 ns/day, 4.122 hours/ns, 67.382 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080872 | 0.080872 | 0.080872 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21617 | 0.21617 | 0.21617 | 0.0 | 1.46 Other | | 0.03439 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333226 ave 333226 max 333226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333226 Ave neighs/atom = 166.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902369187756, Press = -1.68913615816825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8079.9653 -8079.9653 -8157.5137 -8157.5137 300.12031 300.12031 23343.758 23343.758 2437.7704 2437.7704 64000 -8079.1766 -8079.1766 -8157.8859 -8157.8859 304.61305 304.61305 23381.628 23381.628 -125.59279 -125.59279 Loop time of 14.3502 on 1 procs for 1000 steps with 2000 atoms Performance: 6.021 ns/day, 3.986 hours/ns, 69.686 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055571 | 0.055571 | 0.055571 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17146 | 0.17146 | 0.17146 | 0.0 | 1.19 Other | | 0.01365 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333612 ave 333612 max 333612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333612 Ave neighs/atom = 166.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915818046358, Press = -1.54481366492896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8079.1766 -8079.1766 -8157.8859 -8157.8859 304.61305 304.61305 23381.628 23381.628 -125.59279 -125.59279 65000 -8077.8253 -8077.8253 -8158.2645 -8158.2645 311.3079 311.3079 23395.033 23395.033 -1230.6756 -1230.6756 Loop time of 14.0493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.150 ns/day, 3.903 hours/ns, 71.178 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13774 | 0.13774 | 0.13774 | 0.0 | 0.98 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20264 | 0.20264 | 0.20264 | 0.0 | 1.44 Other | | 0.07428 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333258 ave 333258 max 333258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333258 Ave neighs/atom = 166.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876723982435, Press = -0.666020032786114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8077.8253 -8077.8253 -8158.2645 -8158.2645 311.3079 311.3079 23395.033 23395.033 -1230.6756 -1230.6756 66000 -8082.538 -8082.538 -8160.3807 -8160.3807 301.25942 301.25942 23309.573 23309.573 4255.7462 4255.7462 Loop time of 14.6322 on 1 procs for 1000 steps with 2000 atoms Performance: 5.905 ns/day, 4.064 hours/ns, 68.342 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.326 | 14.326 | 14.326 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075936 | 0.075936 | 0.075936 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19489 | 0.19489 | 0.19489 | 0.0 | 1.33 Other | | 0.03496 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333372 ave 333372 max 333372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333372 Ave neighs/atom = 166.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863607071338, Press = -0.382535251783972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8082.538 -8082.538 -8160.3807 -8160.3807 301.25942 301.25942 23309.573 23309.573 4255.7462 4255.7462 67000 -8075.8531 -8075.8531 -8157.0657 -8157.0657 314.30087 314.30087 23378.8 23378.8 -118.4412 -118.4412 Loop time of 14.9172 on 1 procs for 1000 steps with 2000 atoms Performance: 5.792 ns/day, 4.144 hours/ns, 67.037 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.618 | 14.618 | 14.618 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04834 | 0.04834 | 0.04834 | 0.0 | 0.32 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.21625 | 0.21625 | 0.21625 | 0.0 | 1.45 Other | | 0.03445 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333862 ave 333862 max 333862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333862 Ave neighs/atom = 166.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841376833815, Press = -2.55260822188986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8075.8531 -8075.8531 -8157.0657 -8157.0657 314.30087 314.30087 23378.8 23378.8 -118.4412 -118.4412 68000 -8077.495 -8077.495 -8160.1683 -8160.1683 319.95418 319.95418 23402.424 23402.424 -1615.0093 -1615.0093 Loop time of 15.9784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.407 ns/day, 4.438 hours/ns, 62.585 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.565 | 15.565 | 15.565 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06059 | 0.06059 | 0.06059 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31539 | 0.31539 | 0.31539 | 0.0 | 1.97 Other | | 0.03718 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333372 ave 333372 max 333372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333372 Ave neighs/atom = 166.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847285116049, Press = -0.520263136553613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8077.495 -8077.495 -8160.1683 -8160.1683 319.95418 319.95418 23402.424 23402.424 -1615.0093 -1615.0093 69000 -8078.7619 -8078.7619 -8160.7757 -8160.7757 317.40174 317.40174 23380.995 23380.995 -100.44094 -100.44094 Loop time of 17.8204 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.950 hours/ns, 56.115 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.464 | 17.464 | 17.464 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059159 | 0.059159 | 0.059159 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26245 | 0.26245 | 0.26245 | 0.0 | 1.47 Other | | 0.03515 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333516 ave 333516 max 333516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333516 Ave neighs/atom = 166.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831204043134, Press = -0.458039575477657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8078.7619 -8078.7619 -8160.7757 -8160.7757 317.40174 317.40174 23380.995 23380.995 -100.44094 -100.44094 70000 -8076.7756 -8076.7756 -8159.2785 -8159.2785 319.29479 319.29479 23360.976 23360.976 1379.029 1379.029 Loop time of 17.5677 on 1 procs for 1000 steps with 2000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.923 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.19 | 17.19 | 17.19 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.57 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23398 | 0.23398 | 0.23398 | 0.0 | 1.33 Other | | 0.04285 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333540 ave 333540 max 333540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333540 Ave neighs/atom = 166.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861737007471, Press = -1.4051225913788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8076.7756 -8076.7756 -8159.2785 -8159.2785 319.29479 319.29479 23360.976 23360.976 1379.029 1379.029 71000 -8079.9777 -8079.9777 -8158.0156 -8158.0156 302.01478 302.01478 23431.857 23431.857 -3837.6804 -3837.6804 Loop time of 16.9189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.700 hours/ns, 59.105 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.548 | 16.548 | 16.548 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09889 | 0.09889 | 0.09889 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25712 | 0.25712 | 0.25712 | 0.0 | 1.52 Other | | 0.01457 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333606 ave 333606 max 333606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333606 Ave neighs/atom = 166.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856536902529, Press = -2.24305762440816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8079.9777 -8079.9777 -8158.0156 -8158.0156 302.01478 302.01478 23431.857 23431.857 -3837.6804 -3837.6804 72000 -8077.1888 -8077.1888 -8158.3626 -8158.3626 314.1511 314.1511 23408.424 23408.424 -1918.9378 -1918.9378 Loop time of 16.2522 on 1 procs for 1000 steps with 2000 atoms Performance: 5.316 ns/day, 4.515 hours/ns, 61.530 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.889 | 15.889 | 15.889 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077304 | 0.077304 | 0.077304 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17143 | 0.17143 | 0.17143 | 0.0 | 1.05 Other | | 0.114 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333038 ave 333038 max 333038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333038 Ave neighs/atom = 166.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.846807370512, Press = 0.847541077541522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8077.1888 -8077.1888 -8158.3626 -8158.3626 314.1511 314.1511 23408.424 23408.424 -1918.9378 -1918.9378 73000 -8080.5537 -8080.5537 -8159.6967 -8159.6967 306.29142 306.29142 23337.647 23337.647 2419.0466 2419.0466 Loop time of 15.918 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.422 hours/ns, 62.822 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.539 | 15.539 | 15.539 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18248 | 0.18248 | 0.18248 | 0.0 | 1.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.18136 | 0.18136 | 0.18136 | 0.0 | 1.14 Other | | 0.01505 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333214 ave 333214 max 333214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333214 Ave neighs/atom = 166.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835324394123, Press = -0.788282637806546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8080.5537 -8080.5537 -8159.6967 -8159.6967 306.29142 306.29142 23337.647 23337.647 2419.0466 2419.0466 74000 -8075.683 -8075.683 -8158.1271 -8158.1271 319.06714 319.06714 23380.185 23380.185 58.529389 58.529389 Loop time of 15.6019 on 1 procs for 1000 steps with 2000 atoms Performance: 5.538 ns/day, 4.334 hours/ns, 64.095 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.356 | 15.356 | 15.356 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037528 | 0.037528 | 0.037528 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19388 | 0.19388 | 0.19388 | 0.0 | 1.24 Other | | 0.01414 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333632 ave 333632 max 333632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333632 Ave neighs/atom = 166.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86619927117, Press = -1.41909120762855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8075.683 -8075.683 -8158.1271 -8158.1271 319.06714 319.06714 23380.185 23380.185 58.529389 58.529389 75000 -8078.8755 -8078.8755 -8158.0013 -8158.0013 306.22494 306.22494 23389.785 23389.785 -770.58096 -770.58096 Loop time of 15.8598 on 1 procs for 1000 steps with 2000 atoms Performance: 5.448 ns/day, 4.405 hours/ns, 63.053 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.418 | 15.418 | 15.418 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24905 | 0.24905 | 0.24905 | 0.0 | 1.57 Other | | 0.07456 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333380 ave 333380 max 333380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333380 Ave neighs/atom = 166.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894946387365, Press = -0.135535123710467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8078.8755 -8078.8755 -8158.0013 -8158.0013 306.22494 306.22494 23389.785 23389.785 -770.58096 -770.58096 76000 -8077.3529 -8077.3529 -8158.8643 -8158.8643 315.45774 315.45774 23345.98 23345.98 2031.3848 2031.3848 Loop time of 16.0476 on 1 procs for 1000 steps with 2000 atoms Performance: 5.384 ns/day, 4.458 hours/ns, 62.315 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22524 | 0.22524 | 0.22524 | 0.0 | 1.40 Other | | 0.01453 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333240 ave 333240 max 333240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333240 Ave neighs/atom = 166.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910437392868, Press = -0.0457288331329112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8077.3529 -8077.3529 -8158.8643 -8158.8643 315.45774 315.45774 23345.98 23345.98 2031.3848 2031.3848 77000 -8079.8753 -8079.8753 -8160.6495 -8160.6495 312.60485 312.60485 23353.85 23353.85 1445.9855 1445.9855 Loop time of 16.1292 on 1 procs for 1000 steps with 2000 atoms Performance: 5.357 ns/day, 4.480 hours/ns, 62.000 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.765 | 15.765 | 15.765 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098308 | 0.098308 | 0.098308 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25242 | 0.25242 | 0.25242 | 0.0 | 1.57 Other | | 0.01388 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333658 ave 333658 max 333658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333658 Ave neighs/atom = 166.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903765837, Press = -2.22475938144795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8079.8753 -8079.8753 -8160.6495 -8160.6495 312.60485 312.60485 23353.85 23353.85 1445.9855 1445.9855 78000 -8081.066 -8081.066 -8160.0124 -8160.0124 305.53055 305.53055 23417.671 23417.671 -2995.5854 -2995.5854 Loop time of 16.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.838 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098272 | 0.098272 | 0.098272 | 0.0 | 0.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20431 | 0.20431 | 0.20431 | 0.0 | 1.26 Other | | 0.03413 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333792 ave 333792 max 333792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333792 Ave neighs/atom = 166.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896314715288, Press = -0.572227202809782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8081.066 -8081.066 -8160.0124 -8160.0124 305.53055 305.53055 23417.671 23417.671 -2995.5854 -2995.5854 79000 -8077.3485 -8077.3485 -8159.74 -8159.74 318.8636 318.8636 23363.909 23363.909 748.07095 748.07095 Loop time of 14.862 on 1 procs for 1000 steps with 2000 atoms Performance: 5.813 ns/day, 4.128 hours/ns, 67.286 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095872 | 0.095872 | 0.095872 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19645 | 0.19645 | 0.19645 | 0.0 | 1.32 Other | | 0.03431 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333206 ave 333206 max 333206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333206 Ave neighs/atom = 166.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870677427984, Press = 0.172166830880596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8077.3485 -8077.3485 -8159.74 -8159.74 318.8636 318.8636 23363.909 23363.909 748.07095 748.07095 80000 -8077.1617 -8077.1617 -8158.0648 -8158.0648 313.10314 313.10314 23357.254 23357.254 1441.9119 1441.9119 Loop time of 14.8065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.835 ns/day, 4.113 hours/ns, 67.538 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.56 | 14.56 | 14.56 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038301 | 0.038301 | 0.038301 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17412 | 0.17412 | 0.17412 | 0.0 | 1.18 Other | | 0.03444 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333808 ave 333808 max 333808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333808 Ave neighs/atom = 166.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.848823828525, Press = -1.07064121901888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8077.1617 -8077.1617 -8158.0648 -8158.0648 313.10314 313.10314 23357.254 23357.254 1441.9119 1441.9119 81000 -8078.481 -8078.481 -8158.1996 -8158.1996 308.51926 308.51926 23416.99 23416.99 -2745.0933 -2745.0933 Loop time of 14.3181 on 1 procs for 1000 steps with 2000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.842 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048203 | 0.048203 | 0.048203 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23235 | 0.23235 | 0.23235 | 0.0 | 1.62 Other | | 0.01419 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333512 ave 333512 max 333512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333512 Ave neighs/atom = 166.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841037285425, Press = -0.722569418260508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8078.481 -8078.481 -8158.1996 -8158.1996 308.51926 308.51926 23416.99 23416.99 -2745.0933 -2745.0933 82000 -8076.6199 -8076.6199 -8158.7588 -8158.7588 317.88623 317.88623 23347.608 23347.608 1942.7842 1942.7842 Loop time of 14.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 5.863 ns/day, 4.094 hours/ns, 67.855 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.422 | 14.422 | 14.422 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1287 | 0.1287 | 0.1287 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15257 | 0.15257 | 0.15257 | 0.0 | 1.04 Other | | 0.03406 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333250 ave 333250 max 333250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333250 Ave neighs/atom = 166.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869586555449, Press = 0.718302710320283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8076.6199 -8076.6199 -8158.7588 -8158.7588 317.88623 317.88623 23347.608 23347.608 1942.7842 1942.7842 83000 -8077.7339 -8077.7339 -8159.6476 -8159.6476 317.0147 317.0147 23353.346 23353.346 1483.5851 1483.5851 Loop time of 13.8022 on 1 procs for 1000 steps with 2000 atoms Performance: 6.260 ns/day, 3.834 hours/ns, 72.452 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078329 | 0.078329 | 0.078329 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13285 | 0.13285 | 0.13285 | 0.0 | 0.96 Other | | 0.0546 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333590 ave 333590 max 333590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333590 Ave neighs/atom = 166.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890254930094, Press = -0.733802175862747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8077.7339 -8077.7339 -8159.6476 -8159.6476 317.0147 317.0147 23353.346 23353.346 1483.5851 1483.5851 84000 -8076.0137 -8076.0137 -8158.894 -8158.894 320.75551 320.75551 23379.815 23379.815 -57.312805 -57.312805 Loop time of 14.5075 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.030 hours/ns, 68.930 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.26 | 14.26 | 14.26 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058742 | 0.058742 | 0.058742 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17417 | 0.17417 | 0.17417 | 0.0 | 1.20 Other | | 0.01419 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333642 ave 333642 max 333642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333642 Ave neighs/atom = 166.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905473297502, Press = -0.900088690923828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8076.0137 -8076.0137 -8158.894 -8158.894 320.75551 320.75551 23379.815 23379.815 -57.312805 -57.312805 85000 -8081.377 -8081.377 -8161.1434 -8161.1434 308.70392 308.70392 23385.385 23385.385 -679.34636 -679.34636 Loop time of 14.2443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.066 ns/day, 3.957 hours/ns, 70.203 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.996 | 13.996 | 13.996 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05871 | 0.05871 | 0.05871 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 1.09 Other | | 0.03509 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333424 ave 333424 max 333424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333424 Ave neighs/atom = 166.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882696084255, Press = -0.184405667336232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8081.377 -8081.377 -8161.1434 -8161.1434 308.70392 308.70392 23385.385 23385.385 -679.34636 -679.34636 86000 -8078.13 -8078.13 -8158.6078 -8158.6078 311.45757 311.45757 23327.412 23327.412 3380.6992 3380.6992 Loop time of 14.086 on 1 procs for 1000 steps with 2000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.992 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.74 | 13.74 | 13.74 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21347 | 0.21347 | 0.21347 | 0.0 | 1.52 Other | | 0.01431 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333560 ave 333560 max 333560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333560 Ave neighs/atom = 166.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865933832369, Press = -0.827760270087829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8078.13 -8078.13 -8158.6078 -8158.6078 311.45757 311.45757 23327.412 23327.412 3380.6992 3380.6992 87000 -8081.7583 -8081.7583 -8161.4264 -8161.4264 308.32346 308.32346 23394.588 23394.588 -1074.5161 -1074.5161 Loop time of 13.7618 on 1 procs for 1000 steps with 2000 atoms Performance: 6.278 ns/day, 3.823 hours/ns, 72.665 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.451 | 13.451 | 13.451 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060476 | 0.060476 | 0.060476 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21443 | 0.21443 | 0.21443 | 0.0 | 1.56 Other | | 0.03603 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333692 ave 333692 max 333692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333692 Ave neighs/atom = 166.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.833638730729, Press = -1.48693154681823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8081.7583 -8081.7583 -8161.4264 -8161.4264 308.32346 308.32346 23394.588 23394.588 -1074.5161 -1074.5161 88000 -8075.594 -8075.594 -8155.9314 -8155.9314 310.91406 310.91406 23408.243 23408.243 -1879.7274 -1879.7274 Loop time of 13.6796 on 1 procs for 1000 steps with 2000 atoms Performance: 6.316 ns/day, 3.800 hours/ns, 73.101 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.365 | 13.365 | 13.365 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17733 | 0.17733 | 0.17733 | 0.0 | 1.30 Other | | 0.03476 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333670 ave 333670 max 333670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333670 Ave neighs/atom = 166.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822299533067, Press = 0.0989603568230129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8075.594 -8075.594 -8155.9314 -8155.9314 310.91406 310.91406 23408.243 23408.243 -1879.7274 -1879.7274 89000 -8083.8779 -8083.8779 -8163.295 -8163.295 307.35238 307.35238 23365.095 23365.095 688.39752 688.39752 Loop time of 13.8481 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.212 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.502 | 13.502 | 13.502 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18465 | 0.18465 | 0.18465 | 0.0 | 1.33 Other | | 0.05479 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333288 ave 333288 max 333288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333288 Ave neighs/atom = 166.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802105501255, Press = -0.52367765881899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8083.8779 -8083.8779 -8163.295 -8163.295 307.35238 307.35238 23365.095 23365.095 688.39752 688.39752 90000 -8076.9326 -8076.9326 -8158.0816 -8158.0816 314.055 314.055 23362.806 23362.806 1387.172 1387.172 Loop time of 13.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 6.600 ns/day, 3.637 hours/ns, 76.384 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059151 | 0.059151 | 0.059151 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 1.18 Other | | 0.01414 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790077858913, Press = -0.805008951378185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8076.9326 -8076.9326 -8158.0816 -8158.0816 314.055 314.055 23362.806 23362.806 1387.172 1387.172 91000 -8075.7349 -8075.7349 -8157.9483 -8157.9483 318.1745 318.1745 23432.623 23432.623 -3052.8642 -3052.8642 Loop time of 13.1952 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.785 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13755 | 0.13755 | 0.13755 | 0.0 | 1.04 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1724 | 0.1724 | 0.1724 | 0.0 | 1.31 Other | | 0.05414 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333470 ave 333470 max 333470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333470 Ave neighs/atom = 166.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.782691272881, Press = -1.00162132044367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8075.7349 -8075.7349 -8157.9483 -8157.9483 318.1745 318.1745 23432.623 23432.623 -3052.8642 -3052.8642 92000 -8077.5529 -8077.5529 -8157.082 -8157.082 307.78566 307.78566 23390.376 23390.376 -412.76501 -412.76501 Loop time of 13.0716 on 1 procs for 1000 steps with 2000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.501 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037347 | 0.037347 | 0.037347 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 1.18 Other | | 0.01381 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333206 ave 333206 max 333206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333206 Ave neighs/atom = 166.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827255531131, Press = 0.464678929490667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8077.5529 -8077.5529 -8157.082 -8157.082 307.78566 307.78566 23390.376 23390.376 -412.76501 -412.76501 93000 -8077.4933 -8077.4933 -8159.7891 -8159.7891 318.49324 318.49324 23352.054 23352.054 1934.2207 1934.2207 Loop time of 12.9795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.657 ns/day, 3.605 hours/ns, 77.044 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.728 | 12.728 | 12.728 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.99 Other | | 0.01383 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333278 ave 333278 max 333278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333278 Ave neighs/atom = 166.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834063046074, Press = -0.583062699549961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8077.4933 -8077.4933 -8159.7891 -8159.7891 318.49324 318.49324 23352.054 23352.054 1934.2207 1934.2207 94000 -8077.4665 -8077.4665 -8159.9262 -8159.9262 319.12757 319.12757 23391.618 23391.618 -868.08755 -868.08755 Loop time of 13.1155 on 1 procs for 1000 steps with 2000 atoms Performance: 6.588 ns/day, 3.643 hours/ns, 76.245 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.792 | 12.792 | 12.792 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11761 | 0.11761 | 0.11761 | 0.0 | 0.90 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19214 | 0.19214 | 0.19214 | 0.0 | 1.46 Other | | 0.01379 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333670 ave 333670 max 333670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333670 Ave neighs/atom = 166.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876411558079, Press = -0.725300146206809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8077.4665 -8077.4665 -8159.9262 -8159.9262 319.12757 319.12757 23391.618 23391.618 -868.08755 -868.08755 95000 -8078.7157 -8078.7157 -8158.5931 -8158.5931 309.13373 309.13373 23388.872 23388.872 -797.6257 -797.6257 Loop time of 13.127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.179 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.806 | 12.806 | 12.806 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098078 | 0.098078 | 0.098078 | 0.0 | 0.75 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20824 | 0.20824 | 0.20824 | 0.0 | 1.59 Other | | 0.01418 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333506 ave 333506 max 333506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333506 Ave neighs/atom = 166.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879367165034, Press = -0.471570708896482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8078.7157 -8078.7157 -8158.5931 -8158.5931 309.13373 309.13373 23388.872 23388.872 -797.6257 -797.6257 96000 -8077.3314 -8077.3314 -8159.5431 -8159.5431 318.16788 318.16788 23363.327 23363.327 1051.3138 1051.3138 Loop time of 13.0219 on 1 procs for 1000 steps with 2000 atoms Performance: 6.635 ns/day, 3.617 hours/ns, 76.794 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.778 | 12.778 | 12.778 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077662 | 0.077662 | 0.077662 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 1.17 Other | | 0.01386 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333526 ave 333526 max 333526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333526 Ave neighs/atom = 166.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870221575519, Press = 0.18442954745787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8077.3314 -8077.3314 -8159.5431 -8159.5431 318.16788 318.16788 23363.327 23363.327 1051.3138 1051.3138 97000 -8080.3995 -8080.3995 -8159.7319 -8159.7319 307.02439 307.02439 23336.307 23336.307 2738.7496 2738.7496 Loop time of 13.0366 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.621 hours/ns, 76.707 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.739 | 12.739 | 12.739 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077319 | 0.077319 | 0.077319 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20634 | 0.20634 | 0.20634 | 0.0 | 1.58 Other | | 0.01418 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843571636605, Press = -0.866562849436037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8080.3995 -8080.3995 -8159.7319 -8159.7319 307.02439 307.02439 23336.307 23336.307 2738.7496 2738.7496 98000 -8079.9483 -8079.9483 -8158.8239 -8158.8239 305.25681 305.25681 23405.788 23405.788 -1841.0148 -1841.0148 Loop time of 12.7335 on 1 procs for 1000 steps with 2000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.533 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 0.46 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.25248 | 0.25248 | 0.25248 | 0.0 | 1.98 Other | | 0.01387 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845866220511, Press = -1.24795085396937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8079.9483 -8079.9483 -8158.8239 -8158.8239 305.25681 305.25681 23405.788 23405.788 -1841.0148 -1841.0148 99000 -8077.0855 -8077.0855 -8158.6697 -8158.6697 315.73907 315.73907 23387.206 23387.206 -522.00347 -522.00347 Loop time of 12.0351 on 1 procs for 1000 steps with 2000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.090 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.747 | 11.747 | 11.747 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21499 | 0.21499 | 0.21499 | 0.0 | 1.79 Other | | 0.03463 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333562 ave 333562 max 333562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333562 Ave neighs/atom = 166.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835213694269, Press = 0.19439641158424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8077.0855 -8077.0855 -8158.6697 -8158.6697 315.73907 315.73907 23387.206 23387.206 -522.00347 -522.00347 100000 -8081.8247 -8081.8247 -8161.3001 -8161.3001 307.57779 307.57779 23335.147 23335.147 2563.2365 2563.2365 Loop time of 10.6298 on 1 procs for 1000 steps with 2000 atoms Performance: 8.128 ns/day, 2.953 hours/ns, 94.076 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 1.43 Other | | 0.03421 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333458 ave 333458 max 333458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333458 Ave neighs/atom = 166.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811636842773, Press = -0.314074929910961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8081.8247 -8081.8247 -8161.3001 -8161.3001 307.57779 307.57779 23335.147 23335.147 2563.2365 2563.2365 101000 -8076.5422 -8076.5422 -8156.1115 -8156.1115 307.94137 307.94137 23387.533 23387.533 -606.96019 -606.96019 Loop time of 11.0842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.219 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.799 | 10.799 | 10.799 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19284 | 0.19284 | 0.19284 | 0.0 | 1.74 Other | | 0.0547 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333974 ave 333974 max 333974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333974 Ave neighs/atom = 166.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79061175047, Press = -0.79354741248814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8076.5422 -8076.5422 -8156.1115 -8156.1115 307.94137 307.94137 23387.533 23387.533 -606.96019 -606.96019 102000 -8079.1969 -8079.1969 -8159.1452 -8159.1452 309.40841 309.40841 23379.641 23379.641 189.55353 189.55353 Loop time of 12.3861 on 1 procs for 1000 steps with 2000 atoms Performance: 6.976 ns/day, 3.441 hours/ns, 80.736 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.11 | 12.11 | 12.11 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078801 | 0.078801 | 0.078801 | 0.0 | 0.64 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 1.31 Other | | 0.03463 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333316 ave 333316 max 333316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333316 Ave neighs/atom = 166.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778721290358, Press = -0.265326135439106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8079.1969 -8079.1969 -8159.1452 -8159.1452 309.40841 309.40841 23379.641 23379.641 189.55353 189.55353 103000 -8074.8936 -8074.8936 -8157.5391 -8157.5391 319.8466 319.8466 23362.046 23362.046 1446.503 1446.503 Loop time of 11.301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.488 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038454 | 0.038454 | 0.038454 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25606 | 0.25606 | 0.25606 | 0.0 | 2.27 Other | | 0.01478 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333538 ave 333538 max 333538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333538 Ave neighs/atom = 166.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790826179974, Press = -0.461029757920954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8074.8936 -8074.8936 -8157.5391 -8157.5391 319.8466 319.8466 23362.046 23362.046 1446.503 1446.503 104000 -8079.6549 -8079.6549 -8161.1778 -8161.1778 315.50199 315.50199 23395.052 23395.052 -1808.9315 -1808.9315 Loop time of 8.76652 on 1 procs for 1000 steps with 2000 atoms Performance: 9.856 ns/day, 2.435 hours/ns, 114.070 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6023 | 8.6023 | 8.6023 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11238 | 0.11238 | 0.11238 | 0.0 | 1.28 Other | | 0.01432 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333506 ave 333506 max 333506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333506 Ave neighs/atom = 166.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821517881224, Press = -0.736268312168421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8079.6549 -8079.6549 -8161.1778 -8161.1778 315.50199 315.50199 23395.052 23395.052 -1808.9315 -1808.9315 105000 -8076.453 -8076.453 -8157.9105 -8157.9105 315.24881 315.24881 23380.347 23380.347 -304.71459 -304.71459 Loop time of 11.445 on 1 procs for 1000 steps with 2000 atoms Performance: 7.549 ns/day, 3.179 hours/ns, 87.375 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.218 | 11.218 | 11.218 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078141 | 0.078141 | 0.078141 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13438 | 0.13438 | 0.13438 | 0.0 | 1.17 Other | | 0.01425 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333476 ave 333476 max 333476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333476 Ave neighs/atom = 166.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.833396568574, Press = 0.0725448024748677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8076.453 -8076.453 -8157.9105 -8157.9105 315.24881 315.24881 23380.347 23380.347 -304.71459 -304.71459 106000 -8078.9352 -8078.9352 -8158.6667 -8158.6667 308.56928 308.56928 23335.575 23335.575 2716.0605 2716.0605 Loop time of 9.74947 on 1 procs for 1000 steps with 2000 atoms Performance: 8.862 ns/day, 2.708 hours/ns, 102.570 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5437 | 9.5437 | 9.5437 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07815 | 0.07815 | 0.07815 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11314 | 0.11314 | 0.11314 | 0.0 | 1.16 Other | | 0.01443 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333232 ave 333232 max 333232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333232 Ave neighs/atom = 166.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864673263457, Press = -0.331408654255922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8078.9352 -8078.9352 -8158.6667 -8158.6667 308.56928 308.56928 23335.575 23335.575 2716.0605 2716.0605 107000 -8076.437 -8076.437 -8159.2328 -8159.2328 320.42846 320.42846 23388.794 23388.794 -738.7494 -738.7494 Loop time of 10.5841 on 1 procs for 1000 steps with 2000 atoms Performance: 8.163 ns/day, 2.940 hours/ns, 94.481 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.297 | 10.297 | 10.297 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07829 | 0.07829 | 0.07829 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17366 | 0.17366 | 0.17366 | 0.0 | 1.64 Other | | 0.03474 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333710 ave 333710 max 333710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333710 Ave neighs/atom = 166.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876501322769, Press = -1.33755460425047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8076.437 -8076.437 -8159.2328 -8159.2328 320.42846 320.42846 23388.794 23388.794 -738.7494 -738.7494 108000 -8080.0399 -8080.0399 -8159.8362 -8159.8362 308.81971 308.81971 23393.831 23393.831 -1347.5512 -1347.5512 Loop time of 11.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.125 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057756 | 0.057756 | 0.057756 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13253 | 0.13253 | 0.13253 | 0.0 | 1.19 Other | | 0.03424 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333512 ave 333512 max 333512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333512 Ave neighs/atom = 166.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879346698284, Press = -0.0712459937201443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8080.0399 -8080.0399 -8159.8362 -8159.8362 308.81971 308.81971 23393.831 23393.831 -1347.5512 -1347.5512 109000 -8080.3034 -8080.3034 -8160.0813 -8160.0813 308.7486 308.7486 23360.603 23360.603 710.17902 710.17902 Loop time of 11.7831 on 1 procs for 1000 steps with 2000 atoms Performance: 7.333 ns/day, 3.273 hours/ns, 84.867 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.454 | 11.454 | 11.454 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 1.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 1.31 Other | | 0.03444 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333338 ave 333338 max 333338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333338 Ave neighs/atom = 166.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84309056007, Press = -0.336573829943915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8080.3034 -8080.3034 -8160.0813 -8160.0813 308.7486 308.7486 23360.603 23360.603 710.17902 710.17902 110000 -8076.4496 -8076.4496 -8158.0272 -8158.0272 315.71387 315.71387 23375.316 23375.316 -3.9938661 -3.9938661 Loop time of 10.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 8.120 ns/day, 2.956 hours/ns, 93.977 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05908 | 0.05908 | 0.05908 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11584 | 0.11584 | 0.11584 | 0.0 | 1.09 Other | | 0.01465 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333586 ave 333586 max 333586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333586 Ave neighs/atom = 166.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841335448685, Press = -0.571509151351056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8076.4496 -8076.4496 -8158.0272 -8158.0272 315.71387 315.71387 23375.316 23375.316 -3.9938661 -3.9938661 111000 -8077.2892 -8077.2892 -8160.2428 -8160.2428 321.03879 321.03879 23380.158 23380.158 -482.7169 -482.7169 Loop time of 13.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 6.569 ns/day, 3.654 hours/ns, 76.027 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.88 | 12.88 | 12.88 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061005 | 0.061005 | 0.061005 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19611 | 0.19611 | 0.19611 | 0.0 | 1.49 Other | | 0.01569 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333490 ave 333490 max 333490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333490 Ave neighs/atom = 166.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875102608222, Press = -0.289347834891446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8077.2892 -8077.2892 -8160.2428 -8160.2428 321.03879 321.03879 23380.158 23380.158 -482.7169 -482.7169 112000 -8076.4868 -8076.4868 -8158.8051 -8158.8051 318.58025 318.58025 23358.848 23358.848 1314.8435 1314.8435 Loop time of 13.6602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.794 hours/ns, 73.205 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080563 | 0.080563 | 0.080563 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21797 | 0.21797 | 0.21797 | 0.0 | 1.60 Other | | 0.03551 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333576 ave 333576 max 333576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333576 Ave neighs/atom = 166.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881271558139, Press = -0.0431380669224392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8076.4868 -8076.4868 -8158.8051 -8158.8051 318.58025 318.58025 23358.848 23358.848 1314.8435 1314.8435 113000 -8079.2408 -8079.2408 -8160.9666 -8160.9666 316.28722 316.28722 23339.219 23339.219 2120.6246 2120.6246 Loop time of 13.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.565 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.238 | 13.238 | 13.238 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.89 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17921 | 0.17921 | 0.17921 | 0.0 | 1.32 Other | | 0.05546 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333490 ave 333490 max 333490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333490 Ave neighs/atom = 166.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912018265652, Press = -0.989804757731909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8079.2408 -8079.2408 -8160.9666 -8160.9666 316.28722 316.28722 23339.219 23339.219 2120.6246 2120.6246 114000 -8075.6493 -8075.6493 -8157.1815 -8157.1815 315.53792 315.53792 23414.497 23414.497 -2511.6076 -2511.6076 Loop time of 13.4379 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.733 hours/ns, 74.417 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.166 | 13.166 | 13.166 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06061 | 0.06061 | 0.06061 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1957 | 0.1957 | 0.1957 | 0.0 | 1.46 Other | | 0.01552 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333834 ave 333834 max 333834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333834 Ave neighs/atom = 166.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921413561579, Press = -0.830242018934863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8075.6493 -8075.6493 -8157.1815 -8157.1815 315.53792 315.53792 23414.497 23414.497 -2511.6076 -2511.6076 115000 -8077.8446 -8077.8446 -8158.5276 -8158.5276 312.25155 312.25155 23387.412 23387.412 -880.69562 -880.69562 Loop time of 13.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.909 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.319 | 13.319 | 13.319 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079741 | 0.079741 | 0.079741 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.86 Other | | 0.01546 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333150 ave 333150 max 333150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333150 Ave neighs/atom = 166.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.905546909286, Press = 0.188102761905761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8077.8446 -8077.8446 -8158.5276 -8158.5276 312.25155 312.25155 23387.412 23387.412 -880.69562 -880.69562 116000 -8076.8741 -8076.8741 -8160.7075 -8160.7075 324.44362 324.44362 23352.003 23352.003 1718.2581 1718.2581 Loop time of 13.7653 on 1 procs for 1000 steps with 2000 atoms Performance: 6.277 ns/day, 3.824 hours/ns, 72.646 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.428 | 13.428 | 13.428 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081106 | 0.081106 | 0.081106 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15791 | 0.15791 | 0.15791 | 0.0 | 1.15 Other | | 0.09781 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333394 ave 333394 max 333394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333394 Ave neighs/atom = 166.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898897995768, Press = -0.515003485634335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8076.8741 -8076.8741 -8160.7075 -8160.7075 324.44362 324.44362 23352.003 23352.003 1718.2581 1718.2581 117000 -8078.2669 -8078.2669 -8160.8801 -8160.8801 319.72136 319.72136 23368.537 23368.537 343.34565 343.34565 Loop time of 13.4932 on 1 procs for 1000 steps with 2000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.111 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.179 | 13.179 | 13.179 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081172 | 0.081172 | 0.081172 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17734 | 0.17734 | 0.17734 | 0.0 | 1.31 Other | | 0.05552 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333588 ave 333588 max 333588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333588 Ave neighs/atom = 166.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897589190316, Press = -0.688872282824407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8078.2669 -8078.2669 -8160.8801 -8160.8801 319.72136 319.72136 23368.537 23368.537 343.34565 343.34565 118000 -8078.6982 -8078.6982 -8158.9293 -8158.9293 310.50274 310.50274 23377.556 23377.556 -19.419612 -19.419612 Loop time of 13.404 on 1 procs for 1000 steps with 2000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.605 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.153 | 13.153 | 13.153 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.86 Other | | 0.03571 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333556 ave 333556 max 333556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333556 Ave neighs/atom = 166.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905468630447, Press = -0.489820507751391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8078.6982 -8078.6982 -8158.9293 -8158.9293 310.50274 310.50274 23377.556 23377.556 -19.419612 -19.419612 119000 -8078.4623 -8078.4623 -8158.8404 -8158.8404 311.07141 311.07141 23341.682 23341.682 2486.8435 2486.8435 Loop time of 13.3897 on 1 procs for 1000 steps with 2000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.684 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079871 | 0.079871 | 0.079871 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25436 | 0.25436 | 0.25436 | 0.0 | 1.90 Other | | 0.04557 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333538 ave 333538 max 333538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333538 Ave neighs/atom = 166.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894954865972, Press = -0.600659846511998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8078.4623 -8078.4623 -8158.8404 -8158.8404 311.07141 311.07141 23341.682 23341.682 2486.8435 2486.8435 120000 -8077.968 -8077.968 -8157.8021 -8157.8021 308.96614 308.96614 23424.87 23424.87 -3356.5184 -3356.5184 Loop time of 13.2553 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.441 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.834 | 12.834 | 12.834 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28509 | 0.28509 | 0.28509 | 0.0 | 2.15 Other | | 0.03556 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333750 ave 333750 max 333750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333750 Ave neighs/atom = 166.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904033248978, Press = -1.27696990902956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8077.968 -8077.968 -8157.8021 -8157.8021 308.96614 308.96614 23424.87 23424.87 -3356.5184 -3356.5184 121000 -8082.0407 -8082.0407 -8160.092 -8160.092 302.06684 302.06684 23389.872 23389.872 -1037.1808 -1037.1808 Loop time of 13.5107 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.015 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08094 | 0.08094 | 0.08094 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25605 | 0.25605 | 0.25605 | 0.0 | 1.90 Other | | 0.03587 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333158 ave 333158 max 333158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333158 Ave neighs/atom = 166.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879019108316, Press = 0.145892185648973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8082.0407 -8082.0407 -8160.092 -8160.092 302.06684 302.06684 23389.872 23389.872 -1037.1808 -1037.1808 122000 -8079.2585 -8079.2585 -8160.6564 -8160.6564 315.01837 315.01837 23347.909 23347.909 2058.1148 2058.1148 Loop time of 13.4896 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.131 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.189 | 13.189 | 13.189 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079409 | 0.079409 | 0.079409 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18612 | 0.18612 | 0.18612 | 0.0 | 1.38 Other | | 0.03522 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333370 ave 333370 max 333370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333370 Ave neighs/atom = 166.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880537957419, Press = -0.554446877215517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8079.2585 -8079.2585 -8160.6564 -8160.6564 315.01837 315.01837 23347.909 23347.909 2058.1148 2058.1148 123000 -8074.0208 -8074.0208 -8156.8077 -8156.8077 320.39386 320.39386 23393.31 23393.31 -873.93906 -873.93906 Loop time of 13.6811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.315 ns/day, 3.800 hours/ns, 73.094 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.368 | 13.368 | 13.368 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.74 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17716 | 0.17716 | 0.17716 | 0.0 | 1.29 Other | | 0.03544 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333732 ave 333732 max 333732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333732 Ave neighs/atom = 166.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897443976608, Press = -0.840471308813226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8074.0208 -8074.0208 -8156.8077 -8156.8077 320.39386 320.39386 23393.31 23393.31 -873.93906 -873.93906 124000 -8080.787 -8080.787 -8160.8783 -8160.8783 309.96167 309.96167 23390.891 23390.891 -1168.1375 -1168.1375 Loop time of 13.3892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.687 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060623 | 0.060623 | 0.060623 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13601 | 0.13601 | 0.13601 | 0.0 | 1.02 Other | | 0.05556 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333286 ave 333286 max 333286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333286 Ave neighs/atom = 166.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907155443105, Press = -0.218799779167049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8080.787 -8080.787 -8160.8783 -8160.8783 309.96167 309.96167 23390.891 23390.891 -1168.1375 -1168.1375 125000 -8080.3182 -8080.3182 -8159.7505 -8159.7505 307.41108 307.41108 23313.363 23313.363 3999.7576 3999.7576 Loop time of 13.4443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.427 ns/day, 3.735 hours/ns, 74.381 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.092 | 13.092 | 13.092 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081375 | 0.081375 | 0.081375 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25525 | 0.25525 | 0.25525 | 0.0 | 1.90 Other | | 0.01529 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333496 ave 333496 max 333496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333496 Ave neighs/atom = 166.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897108253778, Press = 0.206422878871539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8080.3182 -8080.3182 -8159.7505 -8159.7505 307.41108 307.41108 23313.363 23313.363 3999.7576 3999.7576 126000 -8077.5796 -8077.5796 -8159.8883 -8159.8883 318.54295 318.54295 23363.315 23363.315 671.39335 671.39335 Loop time of 13.9671 on 1 procs for 1000 steps with 2000 atoms Performance: 6.186 ns/day, 3.880 hours/ns, 71.597 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.658 | 13.658 | 13.658 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062586 | 0.062586 | 0.062586 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22987 | 0.22987 | 0.22987 | 0.0 | 1.65 Other | | 0.01622 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891397142114, Press = -1.27068171198952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8077.5796 -8077.5796 -8159.8883 -8159.8883 318.54295 318.54295 23363.315 23363.315 671.39335 671.39335 127000 -8078.8046 -8078.8046 -8159.2707 -8159.2707 311.41245 311.41245 23401.172 23401.172 -1971.5244 -1971.5244 Loop time of 13.3867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.454 ns/day, 3.719 hours/ns, 74.701 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.149 | 13.149 | 13.149 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081186 | 0.081186 | 0.081186 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1203 | 0.1203 | 0.1203 | 0.0 | 0.90 Other | | 0.03604 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333646 ave 333646 max 333646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333646 Ave neighs/atom = 166.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869340386364, Press = -0.314187722928311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8078.8046 -8078.8046 -8159.2707 -8159.2707 311.41245 311.41245 23401.172 23401.172 -1971.5244 -1971.5244 128000 -8079.9405 -8079.9405 -8159.8865 -8159.8865 309.3991 309.3991 23363.03 23363.03 451.55421 451.55421 Loop time of 13.4122 on 1 procs for 1000 steps with 2000 atoms Performance: 6.442 ns/day, 3.726 hours/ns, 74.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.134 | 13.134 | 13.134 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06008 | 0.06008 | 0.06008 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2022 | 0.2022 | 0.2022 | 0.0 | 1.51 Other | | 0.0154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333396 ave 333396 max 333396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333396 Ave neighs/atom = 166.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866337391773, Press = -0.116530478473902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8079.9405 -8079.9405 -8159.8865 -8159.8865 309.3991 309.3991 23363.03 23363.03 451.55421 451.55421 129000 -8072.6426 -8072.6426 -8156.4578 -8156.4578 324.37356 324.37356 23376.433 23376.433 257.59959 257.59959 Loop time of 13.3477 on 1 procs for 1000 steps with 2000 atoms Performance: 6.473 ns/day, 3.708 hours/ns, 74.919 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.136 | 13.136 | 13.136 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039967 | 0.039967 | 0.039967 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15666 | 0.15666 | 0.15666 | 0.0 | 1.17 Other | | 0.01547 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333500 ave 333500 max 333500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333500 Ave neighs/atom = 166.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864948839289, Press = -0.561955847378069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8072.6426 -8072.6426 -8156.4578 -8156.4578 324.37356 324.37356 23376.433 23376.433 257.59959 257.59959 130000 -8078.7347 -8078.7347 -8158.6024 -8158.6024 309.09631 309.09631 23402.022 23402.022 -2070.5785 -2070.5785 Loop time of 13.3254 on 1 procs for 1000 steps with 2000 atoms Performance: 6.484 ns/day, 3.702 hours/ns, 75.044 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.052 | 13.052 | 13.052 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13719 | 0.13719 | 0.13719 | 0.0 | 1.03 Other | | 0.01554 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333278 ave 333278 max 333278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333278 Ave neighs/atom = 166.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882844493479, Press = -0.0755102618429791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8078.7347 -8078.7347 -8158.6024 -8158.6024 309.09631 309.09631 23402.022 23402.022 -2070.5785 -2070.5785 131000 -8073.5858 -8073.5858 -8157.0594 -8157.0594 323.05134 323.05134 23360.951 23360.951 1334.2385 1334.2385 Loop time of 13.4009 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.722 hours/ns, 74.622 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.088 | 13.088 | 13.088 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12076 | 0.12076 | 0.12076 | 0.0 | 0.90 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.1564 | 0.1564 | 0.1564 | 0.0 | 1.17 Other | | 0.03547 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333258 ave 333258 max 333258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333258 Ave neighs/atom = 166.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902692566879, Press = 0.143135041745337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8073.5858 -8073.5858 -8157.0594 -8157.0594 323.05134 323.05134 23360.951 23360.951 1334.2385 1334.2385 132000 -8079.5656 -8079.5656 -8157.8195 -8157.8195 302.85041 302.85041 23351.701 23351.701 1775.1853 1775.1853 Loop time of 13.3085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.492 ns/day, 3.697 hours/ns, 75.140 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.998 | 12.998 | 12.998 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060042 | 0.060042 | 0.060042 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21502 | 0.21502 | 0.21502 | 0.0 | 1.62 Other | | 0.0352 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333454 ave 333454 max 333454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333454 Ave neighs/atom = 166.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915588231359, Press = -0.939697764652836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8079.5656 -8079.5656 -8157.8195 -8157.8195 302.85041 302.85041 23351.701 23351.701 1775.1853 1775.1853 133000 -8076.404 -8076.404 -8156.0765 -8156.0765 308.34111 308.34111 23430.351 23430.351 -3413.2059 -3413.2059 Loop time of 13.3824 on 1 procs for 1000 steps with 2000 atoms Performance: 6.456 ns/day, 3.717 hours/ns, 74.725 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059867 | 0.059867 | 0.059867 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15434 | 0.15434 | 0.15434 | 0.0 | 1.15 Other | | 0.01578 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333536 ave 333536 max 333536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333536 Ave neighs/atom = 166.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931718598609, Press = -0.544298600983224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8076.404 -8076.404 -8156.0765 -8156.0765 308.34111 308.34111 23430.351 23430.351 -3413.2059 -3413.2059 134000 -8078.8453 -8078.8453 -8160.0033 -8160.0033 314.08967 314.08967 23366.282 23366.282 483.19021 483.19021 Loop time of 12.6979 on 1 procs for 1000 steps with 2000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.753 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.284 | 12.284 | 12.284 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25872 | 0.25872 | 0.25872 | 0.0 | 2.04 Other | | 0.03555 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333054 ave 333054 max 333054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333054 Ave neighs/atom = 166.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933168377627, Press = 0.0991326409321818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8078.8453 -8078.8453 -8160.0033 -8160.0033 314.08967 314.08967 23366.282 23366.282 483.19021 483.19021 135000 -8077.1815 -8077.1815 -8157.4926 -8157.4926 310.81234 310.81234 23379.97 23379.97 -323.7547 -323.7547 Loop time of 11.1843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.411 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060685 | 0.060685 | 0.060685 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19625 | 0.19625 | 0.19625 | 0.0 | 1.75 Other | | 0.01555 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333578 ave 333578 max 333578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333578 Ave neighs/atom = 166.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928092141279, Press = -0.39557916634234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8077.1815 -8077.1815 -8157.4926 -8157.4926 310.81234 310.81234 23379.97 23379.97 -323.7547 -323.7547 136000 -8080.5553 -8080.5553 -8161.0219 -8161.0219 311.41388 311.41388 23392.699 23392.699 -1315.5439 -1315.5439 Loop time of 12.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.409 hours/ns, 81.475 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.924 | 11.924 | 11.924 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15968 | 0.15968 | 0.15968 | 0.0 | 1.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17449 | 0.17449 | 0.17449 | 0.0 | 1.42 Other | | 0.01517 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333442 ave 333442 max 333442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333442 Ave neighs/atom = 166.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909330709279, Press = -0.391239964066684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8080.5553 -8080.5553 -8161.0219 -8161.0219 311.41388 311.41388 23392.699 23392.699 -1315.5439 -1315.5439 137000 -8078.1246 -8078.1246 -8158.1186 -8158.1186 309.58529 309.58529 23375.2 23375.2 104.18776 104.18776 Loop time of 11.2433 on 1 procs for 1000 steps with 2000 atoms Performance: 7.685 ns/day, 3.123 hours/ns, 88.942 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079934 | 0.079934 | 0.079934 | 0.0 | 0.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15561 | 0.15561 | 0.15561 | 0.0 | 1.38 Other | | 0.01571 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333432 ave 333432 max 333432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333432 Ave neighs/atom = 166.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915324909435, Press = -0.0709596116677417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8078.1246 -8078.1246 -8158.1186 -8158.1186 309.58529 309.58529 23375.2 23375.2 104.18776 104.18776 138000 -8076.3028 -8076.3028 -8156.8222 -8156.8222 311.61851 311.61851 23345.988 23345.988 2375.5892 2375.5892 Loop time of 12.6976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.755 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040092 | 0.040092 | 0.040092 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 1.22 Other | | 0.035 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333402 ave 333402 max 333402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333402 Ave neighs/atom = 166.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921457450017, Press = -0.275973965089529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8076.3028 -8076.3028 -8156.8222 -8156.8222 311.61851 311.61851 23345.988 23345.988 2375.5892 2375.5892 139000 -8078.8376 -8078.8376 -8160.1114 -8160.1114 314.53802 314.53802 23397.897 23397.897 -2075.6556 -2075.6556 Loop time of 11.4987 on 1 procs for 1000 steps with 2000 atoms Performance: 7.514 ns/day, 3.194 hours/ns, 86.966 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.229 | 11.229 | 11.229 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060746 | 0.060746 | 0.060746 | 0.0 | 0.53 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19437 | 0.19437 | 0.19437 | 0.0 | 1.69 Other | | 0.01494 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333514 ave 333514 max 333514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333514 Ave neighs/atom = 166.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933949746588, Press = -0.713053744745268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8078.8376 -8078.8376 -8160.1114 -8160.1114 314.53802 314.53802 23397.897 23397.897 -2075.6556 -2075.6556 140000 -8076.5062 -8076.5062 -8161.4801 -8161.4801 328.85782 328.85782 23407.233 23407.233 -2044.5026 -2044.5026 Loop time of 12.4558 on 1 procs for 1000 steps with 2000 atoms Performance: 6.937 ns/day, 3.460 hours/ns, 80.284 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.068 | 12.068 | 12.068 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080104 | 0.080104 | 0.080104 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21248 | 0.21248 | 0.21248 | 0.0 | 1.71 Other | | 0.09548 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333286 ave 333286 max 333286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333286 Ave neighs/atom = 166.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944602710119, Press = 0.161267099753064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8076.5062 -8076.5062 -8161.4801 -8161.4801 328.85782 328.85782 23407.233 23407.233 -2044.5026 -2044.5026 141000 -8079.4618 -8079.4618 -8158.2511 -8158.2511 304.92296 304.92296 23329.653 23329.653 3173.6101 3173.6101 Loop time of 11.2648 on 1 procs for 1000 steps with 2000 atoms Performance: 7.670 ns/day, 3.129 hours/ns, 88.772 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1 | 0.1 | 0.1 | 0.0 | 0.89 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2164 | 0.2164 | 0.2164 | 0.0 | 1.92 Other | | 0.03555 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333360 ave 333360 max 333360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333360 Ave neighs/atom = 166.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922886376663, Press = -0.0934720340618474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8079.4618 -8079.4618 -8158.2511 -8158.2511 304.92296 304.92296 23329.653 23329.653 3173.6101 3173.6101 142000 -8078.5294 -8078.5294 -8158.9733 -8158.9733 311.32609 311.32609 23373.234 23373.234 336.58908 336.58908 Loop time of 10.6091 on 1 procs for 1000 steps with 2000 atoms Performance: 8.144 ns/day, 2.947 hours/ns, 94.259 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07458 | 0.07458 | 0.07458 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11526 | 0.11526 | 0.11526 | 0.0 | 1.09 Other | | 0.01504 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333780 ave 333780 max 333780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333780 Ave neighs/atom = 166.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925755834502, Press = -0.599698027610702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8078.5294 -8078.5294 -8158.9733 -8158.9733 311.32609 311.32609 23373.234 23373.234 336.58908 336.58908 143000 -8072.5212 -8072.5212 -8156.1633 -8156.1633 323.70354 323.70354 23392.998 23392.998 -1152.8762 -1152.8762 Loop time of 10.196 on 1 procs for 1000 steps with 2000 atoms Performance: 8.474 ns/day, 2.832 hours/ns, 98.078 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.006 | 10.006 | 10.006 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080131 | 0.080131 | 0.080131 | 0.0 | 0.79 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.094631 | 0.094631 | 0.094631 | 0.0 | 0.93 Other | | 0.01557 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333476 ave 333476 max 333476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333476 Ave neighs/atom = 166.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936769618232, Press = -0.261557129077752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8072.5212 -8072.5212 -8156.1633 -8156.1633 323.70354 323.70354 23392.998 23392.998 -1152.8762 -1152.8762 144000 -8079.7341 -8079.7341 -8159.7971 -8159.7971 309.85201 309.85201 23352.706 23352.706 1311.7423 1311.7423 Loop time of 10.5324 on 1 procs for 1000 steps with 2000 atoms Performance: 8.203 ns/day, 2.926 hours/ns, 94.945 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080428 | 0.080428 | 0.080428 | 0.0 | 0.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13498 | 0.13498 | 0.13498 | 0.0 | 1.28 Other | | 0.01586 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333184 ave 333184 max 333184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333184 Ave neighs/atom = 166.592 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945272155882, Press = -0.365764311641645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8079.7341 -8079.7341 -8159.7971 -8159.7971 309.85201 309.85201 23352.706 23352.706 1311.7423 1311.7423 145000 -8074.0957 -8074.0957 -8156.6497 -8156.6497 319.49242 319.49242 23385.953 23385.953 -467.29774 -467.29774 Loop time of 10.6095 on 1 procs for 1000 steps with 2000 atoms Performance: 8.144 ns/day, 2.947 hours/ns, 94.255 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.362 | 10.362 | 10.362 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057096 | 0.057096 | 0.057096 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17513 | 0.17513 | 0.17513 | 0.0 | 1.65 Other | | 0.0155 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333536 ave 333536 max 333536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333536 Ave neighs/atom = 166.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945822144297, Press = -0.940206925650776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8074.0957 -8074.0957 -8156.6497 -8156.6497 319.49242 319.49242 23385.953 23385.953 -467.29774 -467.29774 146000 -8078.7359 -8078.7359 -8159.8099 -8159.8099 313.76458 313.76458 23441.272 23441.272 -4678.5275 -4678.5275 Loop time of 9.84502 on 1 procs for 1000 steps with 2000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.574 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5957 | 9.5957 | 9.5957 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0398 | 0.0398 | 0.0398 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 1.77 Other | | 0.03505 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333370 ave 333370 max 333370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333370 Ave neighs/atom = 166.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23376.5254879813 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0