# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8599988371133813*${_u_distance} variable latticeconst_converted equal 2.8599988371133813*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85999883711338 Lattice spacing in x,y,z = 2.86 2.86 2.86 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6 28.6 28.6) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000326157 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 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 23393.6274641694 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6274641694/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6274641694/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6274641694/(1*1*${_u_distance}) variable V0_metal equal 23393.6274641694/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23393.6274641694*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23393.6274641694 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8474.505 -8474.505 -8560.5879 -8560.5879 333.15 333.15 23393.627 23393.627 3930.4151 3930.4151 1000 -8515.8908 -8515.8908 -8600.8489 -8600.8489 328.79662 328.79662 24276.389 24276.389 -1368.137 -1368.137 Loop time of 27.1195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.874 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 | 26.493 | 26.493 | 26.493 | 0.0 | 97.69 Neigh | 0.1732 | 0.1732 | 0.1732 | 0.0 | 0.64 Comm | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.47 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25231 | 0.25231 | 0.25231 | 0.0 | 0.93 Other | | 0.07258 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4592 ave 4592 max 4592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259026 ave 259026 max 259026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259026 Ave neighs/atom = 129.513 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8515.8908 -8515.8908 -8600.8489 -8600.8489 328.79662 328.79662 24276.389 24276.389 -1368.137 -1368.137 2000 -8547.3613 -8547.3613 -8635.7548 -8635.7548 342.09218 342.09218 24115.277 24115.277 -1042.7391 -1042.7391 Loop time of 25.6288 on 1 procs for 1000 steps with 2000 atoms Performance: 3.371 ns/day, 7.119 hours/ns, 39.019 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.108 | 25.108 | 25.108 | 0.0 | 97.97 Neigh | 0.10095 | 0.10095 | 0.10095 | 0.0 | 0.39 Comm | 0.031403 | 0.031403 | 0.031403 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34616 | 0.34616 | 0.34616 | 0.0 | 1.35 Other | | 0.0426 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4616 ave 4616 max 4616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260972 ave 260972 max 260972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260972 Ave neighs/atom = 130.486 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8547.3613 -8547.3613 -8635.7548 -8635.7548 342.09218 342.09218 24115.277 24115.277 -1042.7391 -1042.7391 3000 -8584.0153 -8584.0153 -8671.5393 -8671.5393 338.72701 338.72701 23974.329 23974.329 -2086.7159 -2086.7159 Loop time of 27.0108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.022 timesteps/s 22.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.012 | 26.012 | 26.012 | 0.0 | 96.30 Neigh | 0.05297 | 0.05297 | 0.05297 | 0.0 | 0.20 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 0.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62029 | 0.62029 | 0.62029 | 0.0 | 2.30 Other | | 0.08309 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263270 ave 263270 max 263270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263270 Ave neighs/atom = 131.635 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8584.0153 -8584.0153 -8671.5393 -8671.5393 338.72701 338.72701 23974.329 23974.329 -2086.7159 -2086.7159 4000 -8596.6218 -8596.6218 -8682.7341 -8682.7341 333.26344 333.26344 23849.26 23849.26 1462.1686 1462.1686 Loop time of 24.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.129 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.192 | 24.192 | 24.192 | 0.0 | 97.08 Neigh | 0.084299 | 0.084299 | 0.084299 | 0.0 | 0.34 Comm | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.49 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.44793 | 0.44793 | 0.44793 | 0.0 | 1.80 Other | | 0.07286 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264364 ave 264364 max 264364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264364 Ave neighs/atom = 132.182 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8596.6218 -8596.6218 -8682.7341 -8682.7341 333.26344 333.26344 23849.26 23849.26 1462.1686 1462.1686 5000 -8599.8154 -8599.8154 -8685.4251 -8685.4251 331.31834 331.31834 23862.581 23862.581 864.24997 864.24997 Loop time of 23.5803 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.408 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 98.29 Neigh | 0.0477 | 0.0477 | 0.0477 | 0.0 | 0.20 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18619 | 0.18619 | 0.18619 | 0.0 | 0.79 Other | | 0.04295 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264650 ave 264650 max 264650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264650 Ave neighs/atom = 132.325 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.107715737969, Press = 1144.59508221032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8599.8154 -8599.8154 -8685.4251 -8685.4251 331.31834 331.31834 23862.581 23862.581 864.24997 864.24997 6000 -8600.5665 -8600.5665 -8685.7273 -8685.7273 329.5809 329.5809 23842.619 23842.619 2733.6313 2733.6313 Loop time of 24.8033 on 1 procs for 1000 steps with 2000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.317 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.168 | 24.168 | 24.168 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.46008 | 0.46008 | 0.46008 | 0.0 | 1.85 Other | | 0.07292 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264596 ave 264596 max 264596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264596 Ave neighs/atom = 132.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.930797602136, Press = 79.671977998834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8600.5665 -8600.5665 -8685.7273 -8685.7273 329.5809 329.5809 23842.619 23842.619 2733.6313 2733.6313 7000 -8596.9499 -8596.9499 -8684.3097 -8684.3097 338.09134 338.09134 23886.67 23886.67 -677.44395 -677.44395 Loop time of 23.7559 on 1 procs for 1000 steps with 2000 atoms Performance: 3.637 ns/day, 6.599 hours/ns, 42.095 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.169 | 23.169 | 23.169 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18271 | 0.18271 | 0.18271 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36093 | 0.36093 | 0.36093 | 0.0 | 1.52 Other | | 0.04283 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264728 ave 264728 max 264728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264728 Ave neighs/atom = 132.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.026185801505, Press = 2.16133466199963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8596.9499 -8596.9499 -8684.3097 -8684.3097 338.09134 338.09134 23886.67 23886.67 -677.44395 -677.44395 8000 -8601.7195 -8601.7195 -8688.0215 -8688.0215 333.99774 333.99774 23849.959 23849.959 766.22044 766.22044 Loop time of 23.7602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.600 hours/ns, 42.087 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.18 | 23.18 | 23.18 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18317 | 0.18317 | 0.18317 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26354 | 0.26354 | 0.26354 | 0.0 | 1.11 Other | | 0.1335 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264476 ave 264476 max 264476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264476 Ave neighs/atom = 132.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.243543939272, Press = 5.11243941271639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8601.7195 -8601.7195 -8688.0215 -8688.0215 333.99774 333.99774 23849.959 23849.959 766.22044 766.22044 9000 -8594.6399 -8594.6399 -8681.6019 -8681.6019 336.55193 336.55193 23891.498 23891.498 -1606.4716 -1606.4716 Loop time of 22.4595 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.239 hours/ns, 44.525 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.913 | 21.913 | 21.913 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41151 | 0.41151 | 0.41151 | 0.0 | 1.83 Other | | 0.07295 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264446 ave 264446 max 264446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264446 Ave neighs/atom = 132.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.357072485024, Press = -6.37686127497748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8594.6399 -8594.6399 -8681.6019 -8681.6019 336.55193 336.55193 23891.498 23891.498 -1606.4716 -1606.4716 10000 -8599.0425 -8599.0425 -8684.5673 -8684.5673 330.98992 330.98992 23855.71 23855.71 36.037886 36.037886 Loop time of 21.6621 on 1 procs for 1000 steps with 2000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.164 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.237 | 21.237 | 21.237 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071737 | 0.071737 | 0.071737 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34007 | 0.34007 | 0.34007 | 0.0 | 1.57 Other | | 0.01277 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4699 ave 4699 max 4699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264326 ave 264326 max 264326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264326 Ave neighs/atom = 132.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.377627939383, Press = 7.32440706389005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8599.0425 -8599.0425 -8684.5673 -8684.5673 330.98992 330.98992 23855.71 23855.71 36.037886 36.037886 11000 -8602.5757 -8602.5757 -8688.1196 -8688.1196 331.06355 331.06355 23839.283 23839.283 1475.8857 1475.8857 Loop time of 22.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.903 ns/day, 6.149 hours/ns, 45.176 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.72 | 21.72 | 21.72 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23043 | 0.23043 | 0.23043 | 0.0 | 1.04 Other | | 0.06298 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264756 ave 264756 max 264756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264756 Ave neighs/atom = 132.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.524285389315, Press = 7.81816352977787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8602.5757 -8602.5757 -8688.1196 -8688.1196 331.06355 331.06355 23839.283 23839.283 1475.8857 1475.8857 12000 -8604.5361 -8604.5361 -8690.1123 -8690.1123 331.18874 331.18874 23859.337 23859.337 -1196.6666 -1196.6666 Loop time of 23.0038 on 1 procs for 1000 steps with 2000 atoms Performance: 3.756 ns/day, 6.390 hours/ns, 43.471 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.479 | 22.479 | 22.479 | 0.0 | 97.72 Neigh | 0.055477 | 0.055477 | 0.055477 | 0.0 | 0.24 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34217 | 0.34217 | 0.34217 | 0.0 | 1.49 Other | | 0.01331 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264662 ave 264662 max 264662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264662 Ave neighs/atom = 132.331 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.989693434442, Press = 15.684103577871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8604.5361 -8604.5361 -8690.1123 -8690.1123 331.18874 331.18874 23859.337 23859.337 -1196.6666 -1196.6666 13000 -8606.3539 -8606.3539 -8690.3349 -8690.3349 325.01521 325.01521 23834.334 23834.334 -182.60856 -182.60856 Loop time of 24.3424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.549 ns/day, 6.762 hours/ns, 41.081 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.765 | 23.765 | 23.765 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17295 | 0.17295 | 0.17295 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36126 | 0.36126 | 0.36126 | 0.0 | 1.48 Other | | 0.04307 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264652 ave 264652 max 264652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264652 Ave neighs/atom = 132.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.889620008775, Press = 9.36901608312254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8606.3539 -8606.3539 -8690.3349 -8690.3349 325.01521 325.01521 23834.334 23834.334 -182.60856 -182.60856 14000 -8602.9464 -8602.9464 -8689.0878 -8689.0878 333.37591 333.37591 23817.177 23817.177 2086.5223 2086.5223 Loop time of 24.5238 on 1 procs for 1000 steps with 2000 atoms Performance: 3.523 ns/day, 6.812 hours/ns, 40.777 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.595 | 23.595 | 23.595 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28327 | 0.28327 | 0.28327 | 0.0 | 1.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.57165 | 0.57165 | 0.57165 | 0.0 | 2.33 Other | | 0.07391 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264688 ave 264688 max 264688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264688 Ave neighs/atom = 132.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.59990133559, Press = 12.7985491586514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8602.9464 -8602.9464 -8689.0878 -8689.0878 333.37591 333.37591 23817.177 23817.177 2086.5223 2086.5223 15000 -8607.0722 -8607.0722 -8692.0671 -8692.0671 328.93918 328.93918 23878.32 23878.32 -1830.2956 -1830.2956 Loop time of 24.6267 on 1 procs for 1000 steps with 2000 atoms Performance: 3.508 ns/day, 6.841 hours/ns, 40.606 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.915 | 23.915 | 23.915 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.46063 | 0.46063 | 0.46063 | 0.0 | 1.87 Other | | 0.1388 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264924 ave 264924 max 264924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264924 Ave neighs/atom = 132.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298133561241, Press = 2.67883286306503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8607.0722 -8607.0722 -8692.0671 -8692.0671 328.93918 328.93918 23878.32 23878.32 -1830.2956 -1830.2956 16000 -8602.8016 -8602.8016 -8688.4113 -8688.4113 331.31865 331.31865 23830.225 23830.225 979.31978 979.31978 Loop time of 24.2889 on 1 procs for 1000 steps with 2000 atoms Performance: 3.557 ns/day, 6.747 hours/ns, 41.171 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.783 | 23.783 | 23.783 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1922 | 0.1922 | 0.1922 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26088 | 0.26088 | 0.26088 | 0.0 | 1.07 Other | | 0.05255 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264382 ave 264382 max 264382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264382 Ave neighs/atom = 132.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.113209045559, Press = -5.50130703593299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8602.8016 -8602.8016 -8688.4113 -8688.4113 331.31865 331.31865 23830.225 23830.225 979.31978 979.31978 17000 -8608.536 -8608.536 -8692.8181 -8692.8181 326.18049 326.18049 23825.19 23825.19 542.75419 542.75419 Loop time of 23.593 on 1 procs for 1000 steps with 2000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.385 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.964 | 22.964 | 22.964 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22362 | 0.22362 | 0.22362 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35237 | 0.35237 | 0.35237 | 0.0 | 1.49 Other | | 0.05287 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264914 ave 264914 max 264914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264914 Ave neighs/atom = 132.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998704937672, Press = 8.28182708056656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8608.536 -8608.536 -8692.8181 -8692.8181 326.18049 326.18049 23825.19 23825.19 542.75419 542.75419 18000 -8604.2589 -8604.2589 -8690.1637 -8690.1637 332.46034 332.46034 23851.765 23851.765 -777.09392 -777.09392 Loop time of 22.6704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.811 ns/day, 6.297 hours/ns, 44.110 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.23 | 22.23 | 22.23 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054766 | 0.054766 | 0.054766 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31232 | 0.31232 | 0.31232 | 0.0 | 1.38 Other | | 0.07327 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264916 ave 264916 max 264916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264916 Ave neighs/atom = 132.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945789944639, Press = -1.24158354899428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8604.2589 -8604.2589 -8690.1637 -8690.1637 332.46034 332.46034 23851.765 23851.765 -777.09392 -777.09392 19000 -8602.6419 -8602.6419 -8689.958 -8689.958 337.9223 337.9223 23856.021 23856.021 -1271.1687 -1271.1687 Loop time of 21.0367 on 1 procs for 1000 steps with 2000 atoms Performance: 4.107 ns/day, 5.844 hours/ns, 47.536 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.516 | 20.516 | 20.516 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093234 | 0.093234 | 0.093234 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.41454 | 0.41454 | 0.41454 | 0.0 | 1.97 Other | | 0.01274 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264630 ave 264630 max 264630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264630 Ave neighs/atom = 132.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867598314501, Press = 3.79929692358639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8602.6419 -8602.6419 -8689.958 -8689.958 337.9223 337.9223 23856.021 23856.021 -1271.1687 -1271.1687 20000 -8607.0849 -8607.0849 -8690.3713 -8690.3713 322.32699 322.32699 23857.692 23857.692 -1332.1662 -1332.1662 Loop time of 23.3765 on 1 procs for 1000 steps with 2000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.778 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.679 | 22.679 | 22.679 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21225 | 0.21225 | 0.21225 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38269 | 0.38269 | 0.38269 | 0.0 | 1.64 Other | | 0.103 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264642 ave 264642 max 264642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264642 Ave neighs/atom = 132.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84540353304, Press = 4.32255871311061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8607.0849 -8607.0849 -8690.3713 -8690.3713 322.32699 322.32699 23857.692 23857.692 -1332.1662 -1332.1662 21000 -8602.7772 -8602.7772 -8687.4587 -8687.4587 327.7262 327.7262 23869.719 23869.719 -302.3891 -302.3891 Loop time of 24.3248 on 1 procs for 1000 steps with 2000 atoms Performance: 3.552 ns/day, 6.757 hours/ns, 41.110 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.662 | 23.662 | 23.662 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16924 | 0.16924 | 0.16924 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.47997 | 0.47997 | 0.47997 | 0.0 | 1.97 Other | | 0.01318 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264602 ave 264602 max 264602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264602 Ave neighs/atom = 132.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864719653264, Press = 1.51221529686862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8602.7772 -8602.7772 -8687.4587 -8687.4587 327.7262 327.7262 23869.719 23869.719 -302.3891 -302.3891 22000 -8604.4127 -8604.4127 -8689.8643 -8689.8643 330.70638 330.70638 23886.147 23886.147 -3382.4605 -3382.4605 Loop time of 24.8024 on 1 procs for 1000 steps with 2000 atoms Performance: 3.484 ns/day, 6.890 hours/ns, 40.319 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.225 | 24.225 | 24.225 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.43105 | 0.43105 | 0.43105 | 0.0 | 1.74 Other | | 0.01334 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264242 ave 264242 max 264242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264242 Ave neighs/atom = 132.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911547469938, Press = 3.36148997431976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8604.4127 -8604.4127 -8689.8643 -8689.8643 330.70638 330.70638 23886.147 23886.147 -3382.4605 -3382.4605 23000 -8605.6098 -8605.6098 -8693.22 -8693.22 339.0607 339.0607 23813.188 23813.188 1333.84 1333.84 Loop time of 23.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 3.734 ns/day, 6.427 hours/ns, 43.222 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.49 | 22.49 | 22.49 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4818 | 0.4818 | 0.4818 | 0.0 | 2.08 Other | | 0.01272 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264164 ave 264164 max 264164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264164 Ave neighs/atom = 132.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75925522976, Press = 2.23183222259224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8605.6098 -8605.6098 -8693.22 -8693.22 339.0607 339.0607 23813.188 23813.188 1333.84 1333.84 24000 -8604.1963 -8604.1963 -8689.3224 -8689.3224 329.44687 329.44687 23881.411 23881.411 -3878.2683 -3878.2683 Loop time of 22.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 3.839 ns/day, 6.252 hours/ns, 44.428 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.121 | 22.121 | 22.121 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 1.17 Other | | 0.01262 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264822 ave 264822 max 264822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264822 Ave neighs/atom = 132.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730283205728, Press = -0.453406940918356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8604.1963 -8604.1963 -8689.3224 -8689.3224 329.44687 329.44687 23881.411 23881.411 -3878.2683 -3878.2683 25000 -8602.3958 -8602.3958 -8689.1611 -8689.1611 335.79073 335.79073 23870.713 23870.713 -1706.9856 -1706.9856 Loop time of 21.5591 on 1 procs for 1000 steps with 2000 atoms Performance: 4.008 ns/day, 5.989 hours/ns, 46.384 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.093 | 21.093 | 21.093 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 0.52 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.31082 | 0.31082 | 0.31082 | 0.0 | 1.44 Other | | 0.0431 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264478 ave 264478 max 264478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264478 Ave neighs/atom = 132.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.585917414973, Press = 3.8592807830262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8602.3958 -8602.3958 -8689.1611 -8689.1611 335.79073 335.79073 23870.713 23870.713 -1706.9856 -1706.9856 26000 -8607.3293 -8607.3293 -8693.4375 -8693.4375 333.24799 333.24799 23793.77 23793.77 1999.8486 1999.8486 Loop time of 20.3332 on 1 procs for 1000 steps with 2000 atoms Performance: 4.249 ns/day, 5.648 hours/ns, 49.181 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.871 | 19.871 | 19.871 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07352 | 0.07352 | 0.07352 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37419 | 0.37419 | 0.37419 | 0.0 | 1.84 Other | | 0.01433 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264478 ave 264478 max 264478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264478 Ave neighs/atom = 132.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.54106193197, Press = 0.194657061495378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8607.3293 -8607.3293 -8693.4375 -8693.4375 333.24799 333.24799 23793.77 23793.77 1999.8486 1999.8486 27000 -8602.6017 -8602.6017 -8688.9859 -8688.9859 334.31579 334.31579 23846.359 23846.359 790.93263 790.93263 Loop time of 20.1943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.519 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.664 | 19.664 | 19.664 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30265 | 0.30265 | 0.30265 | 0.0 | 1.50 Other | | 0.1045 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264996 ave 264996 max 264996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264996 Ave neighs/atom = 132.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.510950028845, Press = 1.17389967398025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8602.6017 -8602.6017 -8688.9859 -8688.9859 334.31579 334.31579 23846.359 23846.359 790.93263 790.93263 28000 -8598.7422 -8598.7422 -8684.8338 -8684.8338 333.18356 333.18356 23854.559 23854.559 1111.5456 1111.5456 Loop time of 19.3213 on 1 procs for 1000 steps with 2000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.756 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.797 | 18.797 | 18.797 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2205 | 0.2205 | 0.2205 | 0.0 | 1.14 Other | | 0.1428 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264748 ave 264748 max 264748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264748 Ave neighs/atom = 132.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.584318224445, Press = 5.83528480187457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8598.7422 -8598.7422 -8684.8338 -8684.8338 333.18356 333.18356 23854.559 23854.559 1111.5456 1111.5456 29000 -8605.6871 -8605.6871 -8690.4898 -8690.4898 328.19529 328.19529 23855.164 23855.164 -200.85661 -200.85661 Loop time of 19.2869 on 1 procs for 1000 steps with 2000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.849 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.791 | 18.791 | 18.791 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081675 | 0.081675 | 0.081675 | 0.0 | 0.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.361 | 0.361 | 0.361 | 0.0 | 1.87 Other | | 0.05278 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264324 ave 264324 max 264324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264324 Ave neighs/atom = 132.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699695340723, Press = 2.36432241039203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8605.6871 -8605.6871 -8690.4898 -8690.4898 328.19529 328.19529 23855.164 23855.164 -200.85661 -200.85661 30000 -8601.1172 -8601.1172 -8687.8669 -8687.8669 335.73044 335.73044 23842.286 23842.286 444.26744 444.26744 Loop time of 19.1408 on 1 procs for 1000 steps with 2000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.244 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.709 | 18.709 | 18.709 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2934 | 0.2934 | 0.2934 | 0.0 | 1.53 Other | | 0.0458 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264518 ave 264518 max 264518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264518 Ave neighs/atom = 132.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780829552981, Press = -0.578917460475186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8601.1172 -8601.1172 -8687.8669 -8687.8669 335.73044 335.73044 23842.286 23842.286 444.26744 444.26744 31000 -8606.7125 -8606.7125 -8693.8887 -8693.8887 337.3808 337.3808 23836.47 23836.47 1249.722 1249.722 Loop time of 18.6637 on 1 procs for 1000 steps with 2000 atoms Performance: 4.629 ns/day, 5.184 hours/ns, 53.580 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27097 | 0.27097 | 0.27097 | 0.0 | 1.45 Other | | 0.01267 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264774 ave 264774 max 264774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264774 Ave neighs/atom = 132.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799308254599, Press = 1.21763777648471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8606.7125 -8606.7125 -8693.8887 -8693.8887 337.3808 337.3808 23836.47 23836.47 1249.722 1249.722 32000 -8603.5118 -8603.5118 -8687.8854 -8687.8854 326.53443 326.53443 23808.904 23808.904 2319.0553 2319.0553 Loop time of 20.7132 on 1 procs for 1000 steps with 2000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.278 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.038 | 20.038 | 20.038 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28526 | 0.28526 | 0.28526 | 0.0 | 1.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30594 | 0.30594 | 0.30594 | 0.0 | 1.48 Other | | 0.08425 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264784 ave 264784 max 264784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264784 Ave neighs/atom = 132.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.732032313289, Press = -0.392700941798735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8603.5118 -8603.5118 -8687.8854 -8687.8854 326.53443 326.53443 23808.904 23808.904 2319.0553 2319.0553 33000 -8605.4973 -8605.4973 -8690.2805 -8690.2805 328.11955 328.11955 23887.552 23887.552 -4965.3413 -4965.3413 Loop time of 17.98 on 1 procs for 1000 steps with 2000 atoms Performance: 4.805 ns/day, 4.994 hours/ns, 55.617 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.256 | 17.256 | 17.256 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26505 | 0.26505 | 0.26505 | 0.0 | 1.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38649 | 0.38649 | 0.38649 | 0.0 | 2.15 Other | | 0.07288 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264914 ave 264914 max 264914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264914 Ave neighs/atom = 132.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699247589656, Press = -0.110792261431904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8605.4973 -8605.4973 -8690.2805 -8690.2805 328.11955 328.11955 23887.552 23887.552 -4965.3413 -4965.3413 34000 -8605.2874 -8605.2874 -8691.3219 -8691.3219 332.96256 332.96256 23839.042 23839.042 250.1304 250.1304 Loop time of 18.151 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.094 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.644 | 17.644 | 17.644 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091928 | 0.091928 | 0.091928 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35178 | 0.35178 | 0.35178 | 0.0 | 1.94 Other | | 0.06291 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264216 ave 264216 max 264216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264216 Ave neighs/atom = 132.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.7807401471, Press = -0.324682374157665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8605.2874 -8605.2874 -8691.3219 -8691.3219 332.96256 332.96256 23839.042 23839.042 250.1304 250.1304 35000 -8606.9336 -8606.9336 -8691.2805 -8691.2805 326.43108 326.43108 23825.06 23825.06 1005.9046 1005.9046 Loop time of 17.8271 on 1 procs for 1000 steps with 2000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.094 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.482 | 17.482 | 17.482 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071478 | 0.071478 | 0.071478 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26057 | 0.26057 | 0.26057 | 0.0 | 1.46 Other | | 0.0127 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264636 ave 264636 max 264636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264636 Ave neighs/atom = 132.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758935868038, Press = -0.435471166600442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8606.9336 -8606.9336 -8691.2805 -8691.2805 326.43108 326.43108 23825.06 23825.06 1005.9046 1005.9046 36000 -8601.8949 -8601.8949 -8689.769 -8689.769 340.08186 340.08186 23850.956 23850.956 185.56318 185.56318 Loop time of 18.5813 on 1 procs for 1000 steps with 2000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.818 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19163 | 0.19163 | 0.19163 | 0.0 | 1.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31009 | 0.31009 | 0.31009 | 0.0 | 1.67 Other | | 0.04257 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264784 ave 264784 max 264784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264784 Ave neighs/atom = 132.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.725995072024, Press = -0.353481895330252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8601.8949 -8601.8949 -8689.769 -8689.769 340.08186 340.08186 23850.956 23850.956 185.56318 185.56318 37000 -8608.0628 -8608.0628 -8690.7843 -8690.7843 320.14081 320.14081 23865.88 23865.88 -3590.915 -3590.915 Loop time of 17.8677 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.967 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.323 | 17.323 | 17.323 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 0.96 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31978 | 0.31978 | 0.31978 | 0.0 | 1.79 Other | | 0.05294 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264532 ave 264532 max 264532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264532 Ave neighs/atom = 132.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.653680640803, Press = -2.28501526449939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8608.0628 -8608.0628 -8690.7843 -8690.7843 320.14081 320.14081 23865.88 23865.88 -3590.915 -3590.915 38000 -8604.3908 -8604.3908 -8690.4538 -8690.4538 333.07282 333.07282 23850.439 23850.439 1803.5365 1803.5365 Loop time of 17.2756 on 1 procs for 1000 steps with 2000 atoms Performance: 5.001 ns/day, 4.799 hours/ns, 57.885 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.843 | 16.843 | 16.843 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091032 | 0.091032 | 0.091032 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2993 | 0.2993 | 0.2993 | 0.0 | 1.73 Other | | 0.04262 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264504 ave 264504 max 264504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264504 Ave neighs/atom = 132.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645315199522, Press = 1.88303447896472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8604.3908 -8604.3908 -8690.4538 -8690.4538 333.07282 333.07282 23850.439 23850.439 1803.5365 1803.5365 39000 -8602.9237 -8602.9237 -8689.9826 -8689.9826 336.92685 336.92685 23858.002 23858.002 -1723.6423 -1723.6423 Loop time of 18.0669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.350 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.57 | 17.57 | 17.57 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1421 | 0.1421 | 0.1421 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29165 | 0.29165 | 0.29165 | 0.0 | 1.61 Other | | 0.0628 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264754 ave 264754 max 264754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264754 Ave neighs/atom = 132.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.640709583602, Press = -1.39278374390144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8602.9237 -8602.9237 -8689.9826 -8689.9826 336.92685 336.92685 23858.002 23858.002 -1723.6423 -1723.6423 40000 -8607.5129 -8607.5129 -8692.532 -8692.532 329.03256 329.03256 23809.31 23809.31 2463.6609 2463.6609 Loop time of 18.2704 on 1 procs for 1000 steps with 2000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.733 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.714 | 17.714 | 17.714 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14376 | 0.14376 | 0.14376 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27965 | 0.27965 | 0.27965 | 0.0 | 1.53 Other | | 0.1328 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264470 ave 264470 max 264470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264470 Ave neighs/atom = 132.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.577404266679, Press = -0.643539255767334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8607.5129 -8607.5129 -8692.532 -8692.532 329.03256 329.03256 23809.31 23809.31 2463.6609 2463.6609 41000 -8602.962 -8602.962 -8691.271 -8691.271 341.76509 341.76509 23858.22 23858.22 615.30412 615.30412 Loop time of 17.0727 on 1 procs for 1000 steps with 2000 atoms Performance: 5.061 ns/day, 4.742 hours/ns, 58.573 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.659 | 16.659 | 16.659 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11134 | 0.11134 | 0.11134 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28966 | 0.28966 | 0.28966 | 0.0 | 1.70 Other | | 0.01257 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265040 ave 265040 max 265040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265040 Ave neighs/atom = 132.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.571218418393, Press = 0.0913445502100957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8602.962 -8602.962 -8691.271 -8691.271 341.76509 341.76509 23858.22 23858.22 615.30412 615.30412 42000 -8604.4163 -8604.4163 -8687.8344 -8687.8344 322.83666 322.83666 23820.766 23820.766 1164.2781 1164.2781 Loop time of 17.1753 on 1 procs for 1000 steps with 2000 atoms Performance: 5.030 ns/day, 4.771 hours/ns, 58.223 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.86 | 16.86 | 16.86 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052337 | 0.052337 | 0.052337 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23037 | 0.23037 | 0.23037 | 0.0 | 1.34 Other | | 0.03263 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264614 ave 264614 max 264614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264614 Ave neighs/atom = 132.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.539661440346, Press = -0.450759296824041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8604.4163 -8604.4163 -8687.8344 -8687.8344 322.83666 322.83666 23820.766 23820.766 1164.2781 1164.2781 43000 -8600.6871 -8600.6871 -8688.9342 -8688.9342 341.52526 341.52526 23871.536 23871.536 -1124.5579 -1124.5579 Loop time of 17.2955 on 1 procs for 1000 steps with 2000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.819 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.918 | 16.918 | 16.918 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091587 | 0.091587 | 0.091587 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27263 | 0.27263 | 0.27263 | 0.0 | 1.58 Other | | 0.01285 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264650 ave 264650 max 264650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264650 Ave neighs/atom = 132.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.563008033815, Press = -0.206344649143992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8600.6871 -8600.6871 -8688.9342 -8688.9342 341.52526 341.52526 23871.536 23871.536 -1124.5579 -1124.5579 44000 -8604.9815 -8604.9815 -8688.7936 -8688.7936 324.36132 324.36132 23885.507 23885.507 -3483.2426 -3483.2426 Loop time of 16.5223 on 1 procs for 1000 steps with 2000 atoms Performance: 5.229 ns/day, 4.590 hours/ns, 60.524 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.217 | 16.217 | 16.217 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091745 | 0.091745 | 0.091745 | 0.0 | 0.56 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18112 | 0.18112 | 0.18112 | 0.0 | 1.10 Other | | 0.0327 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264540 ave 264540 max 264540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264540 Ave neighs/atom = 132.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.638268449538, Press = 1.54727950318281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8604.9815 -8604.9815 -8688.7936 -8688.7936 324.36132 324.36132 23885.507 23885.507 -3483.2426 -3483.2426 45000 -8599.7362 -8599.7362 -8687.4353 -8687.4353 339.40477 339.40477 23885.277 23885.277 -3069.2116 -3069.2116 Loop time of 19.1622 on 1 procs for 1000 steps with 2000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.186 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.777 | 18.777 | 18.777 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091656 | 0.091656 | 0.091656 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26098 | 0.26098 | 0.26098 | 0.0 | 1.36 Other | | 0.03253 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264316 ave 264316 max 264316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264316 Ave neighs/atom = 132.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.702864073757, Press = 2.553180222515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8599.7362 -8599.7362 -8687.4353 -8687.4353 339.40477 339.40477 23885.277 23885.277 -3069.2116 -3069.2116 46000 -8602.0801 -8602.0801 -8689.7446 -8689.7446 339.27072 339.27072 23871.888 23871.888 -1788.5473 -1788.5473 Loop time of 19.5784 on 1 procs for 1000 steps with 2000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.077 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.189 | 19.189 | 19.189 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24164 | 0.24164 | 0.24164 | 0.0 | 1.23 Other | | 0.0348 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264430 ave 264430 max 264430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264430 Ave neighs/atom = 132.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.705158813463, Press = 0.237472910463102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8602.0801 -8602.0801 -8689.7446 -8689.7446 339.27072 339.27072 23871.888 23871.888 -1788.5473 -1788.5473 47000 -8606.7234 -8606.7234 -8691.6512 -8691.6512 328.67944 328.67944 23858.38 23858.38 -1612.4997 -1612.4997 Loop time of 18.4253 on 1 procs for 1000 steps with 2000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.273 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061823 | 0.061823 | 0.061823 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42168 | 0.42168 | 0.42168 | 0.0 | 2.29 Other | | 0.05284 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264370 ave 264370 max 264370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264370 Ave neighs/atom = 132.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.646861162596, Press = 1.76803714614503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8606.7234 -8606.7234 -8691.6512 -8691.6512 328.67944 328.67944 23858.38 23858.38 -1612.4997 -1612.4997 48000 -8603.8856 -8603.8856 -8692.7992 -8692.7992 344.10456 344.10456 23847.287 23847.287 240.45844 240.45844 Loop time of 18.7584 on 1 procs for 1000 steps with 2000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.310 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091776 | 0.091776 | 0.091776 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27123 | 0.27123 | 0.27123 | 0.0 | 1.45 Other | | 0.03274 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264546 ave 264546 max 264546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264546 Ave neighs/atom = 132.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.640049175395, Press = 2.14847021242355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8603.8856 -8603.8856 -8692.7992 -8692.7992 344.10456 344.10456 23847.287 23847.287 240.45844 240.45844 49000 -8603.4832 -8603.4832 -8685.9005 -8685.9005 318.96346 318.96346 23852.849 23852.849 427.20019 427.20019 Loop time of 18.89 on 1 procs for 1000 steps with 2000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.938 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.415 | 18.415 | 18.415 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071778 | 0.071778 | 0.071778 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35065 | 0.35065 | 0.35065 | 0.0 | 1.86 Other | | 0.05246 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264594 ave 264594 max 264594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264594 Ave neighs/atom = 132.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.593476299736, Press = 0.362268045369742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8603.4832 -8603.4832 -8685.9005 -8685.9005 318.96346 318.96346 23852.849 23852.849 427.20019 427.20019 50000 -8605.8552 -8605.8552 -8689.207 -8689.207 322.57998 322.57998 23851.22 23851.22 476.60201 476.60201 Loop time of 18.1484 on 1 procs for 1000 steps with 2000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.101 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.664 | 17.664 | 17.664 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32051 | 0.32051 | 0.32051 | 0.0 | 1.77 Other | | 0.04281 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264728 ave 264728 max 264728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264728 Ave neighs/atom = 132.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.581303613114, Press = -1.56483768699921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8605.8552 -8605.8552 -8689.207 -8689.207 322.57998 322.57998 23851.22 23851.22 476.60201 476.60201 51000 -8602.6337 -8602.6337 -8690.1727 -8690.1727 338.78488 338.78488 23826.776 23826.776 1388.6587 1388.6587 Loop time of 17.6136 on 1 procs for 1000 steps with 2000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.774 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081825 | 0.081825 | 0.081825 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33018 | 0.33018 | 0.33018 | 0.0 | 1.87 Other | | 0.08283 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264626 ave 264626 max 264626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264626 Ave neighs/atom = 132.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.597134759412, Press = 1.35996189890183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8602.6337 -8602.6337 -8690.1727 -8690.1727 338.78488 338.78488 23826.776 23826.776 1388.6587 1388.6587 52000 -8606.9404 -8606.9404 -8691.7132 -8691.7132 328.07968 328.07968 23822.406 23822.406 2006.8236 2006.8236 Loop time of 18.3278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.562 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.756 | 17.756 | 17.756 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3876 | 0.3876 | 0.3876 | 0.0 | 2.11 Other | | 0.03295 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264828 ave 264828 max 264828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264828 Ave neighs/atom = 132.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.589144820482, Press = 0.743374300081181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8606.9404 -8606.9404 -8691.7132 -8691.7132 328.07968 328.07968 23822.406 23822.406 2006.8236 2006.8236 53000 -8602.8879 -8602.8879 -8690.719 -8690.719 339.91543 339.91543 23876.984 23876.984 -3004.0367 -3004.0367 Loop time of 20.6684 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.741 hours/ns, 48.383 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.027 | 20.027 | 20.027 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096481 | 0.096481 | 0.096481 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.50153 | 0.50153 | 0.50153 | 0.0 | 2.43 Other | | 0.04305 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264732 ave 264732 max 264732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264732 Ave neighs/atom = 132.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.526455768947, Press = 1.18856866104229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8602.8879 -8602.8879 -8690.719 -8690.719 339.91543 339.91543 23876.984 23876.984 -3004.0367 -3004.0367 54000 -8606.2153 -8606.2153 -8689.443 -8689.443 322.0999 322.0999 23865.956 23865.956 -2153.0352 -2153.0352 Loop time of 21.4509 on 1 procs for 1000 steps with 2000 atoms Performance: 4.028 ns/day, 5.959 hours/ns, 46.618 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.987 | 20.987 | 20.987 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27747 | 0.27747 | 0.27747 | 0.0 | 1.29 Other | | 0.03321 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264298 ave 264298 max 264298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264298 Ave neighs/atom = 132.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.52730011888, Press = 0.694236225470393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8606.2153 -8606.2153 -8689.443 -8689.443 322.0999 322.0999 23865.956 23865.956 -2153.0352 -2153.0352 55000 -8604.0579 -8604.0579 -8691.0151 -8691.0151 336.53346 336.53346 23857.08 23857.08 1346.9206 1346.9206 Loop time of 21.0131 on 1 procs for 1000 steps with 2000 atoms Performance: 4.112 ns/day, 5.837 hours/ns, 47.589 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.382 | 20.382 | 20.382 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.50426 | 0.50426 | 0.50426 | 0.0 | 2.40 Other | | 0.0134 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264470 ave 264470 max 264470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264470 Ave neighs/atom = 132.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.467864516199, Press = -0.308408019368828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8604.0579 -8604.0579 -8691.0151 -8691.0151 336.53346 336.53346 23857.08 23857.08 1346.9206 1346.9206 56000 -8603.3957 -8603.3957 -8691.4315 -8691.4315 340.70761 340.70761 23842.358 23842.358 -1356.7569 -1356.7569 Loop time of 21.6553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.178 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.063 | 21.063 | 21.063 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19268 | 0.19268 | 0.19268 | 0.0 | 0.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.38643 | 0.38643 | 0.38643 | 0.0 | 1.78 Other | | 0.01316 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264736 ave 264736 max 264736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264736 Ave neighs/atom = 132.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.490495819194, Press = -2.36129116642482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8603.3957 -8603.3957 -8691.4315 -8691.4315 340.70761 340.70761 23842.358 23842.358 -1356.7569 -1356.7569 57000 -8607.6141 -8607.6141 -8689.6843 -8689.6843 317.62028 317.62028 23850.476 23850.476 604.21582 604.21582 Loop time of 20.9092 on 1 procs for 1000 steps with 2000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.826 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.498 | 20.498 | 20.498 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24386 | 0.24386 | 0.24386 | 0.0 | 1.17 Other | | 0.04363 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264692 ave 264692 max 264692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264692 Ave neighs/atom = 132.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.454476877374, Press = 0.242075183508978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8607.6141 -8607.6141 -8689.6843 -8689.6843 317.62028 317.62028 23850.476 23850.476 604.21582 604.21582 58000 -8601.1081 -8601.1081 -8688.7328 -8688.7328 339.11637 339.11637 23831.12 23831.12 54.506368 54.506368 Loop time of 19.9974 on 1 procs for 1000 steps with 2000 atoms Performance: 4.321 ns/day, 5.555 hours/ns, 50.007 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.644 | 19.644 | 19.644 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088752 | 0.088752 | 0.088752 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22152 | 0.22152 | 0.22152 | 0.0 | 1.11 Other | | 0.04302 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264580 ave 264580 max 264580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264580 Ave neighs/atom = 132.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.45186552211, Press = 0.599816600729605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8601.1081 -8601.1081 -8688.7328 -8688.7328 339.11637 339.11637 23831.12 23831.12 54.506368 54.506368 59000 -8604.1645 -8604.1645 -8690.2413 -8690.2413 333.12586 333.12586 23842.211 23842.211 30.72101 30.72101 Loop time of 20.6528 on 1 procs for 1000 steps with 2000 atoms Performance: 4.183 ns/day, 5.737 hours/ns, 48.420 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.065 | 20.065 | 20.065 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18235 | 0.18235 | 0.18235 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31166 | 0.31166 | 0.31166 | 0.0 | 1.51 Other | | 0.09353 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265148 ave 265148 max 265148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265148 Ave neighs/atom = 132.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.478470127262, Press = 0.819645021047003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8604.1645 -8604.1645 -8690.2413 -8690.2413 333.12586 333.12586 23842.211 23842.211 30.72101 30.72101 60000 -8601.1525 -8601.1525 -8687.4466 -8687.4466 333.96721 333.96721 23810.472 23810.472 1930.2131 1930.2131 Loop time of 19.3853 on 1 procs for 1000 steps with 2000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.585 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.89 | 18.89 | 18.89 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30022 | 0.30022 | 0.30022 | 0.0 | 1.55 Other | | 0.08262 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264650 ave 264650 max 264650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264650 Ave neighs/atom = 132.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.486519958405, Press = -0.56073995482709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8601.1525 -8601.1525 -8687.4466 -8687.4466 333.96721 333.96721 23810.472 23810.472 1930.2131 1930.2131 61000 -8603.6404 -8603.6404 -8689.1366 -8689.1366 330.87934 330.87934 23839.723 23839.723 -282.998 -282.998 Loop time of 19.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 4.368 ns/day, 5.494 hours/ns, 50.559 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.29 | 19.29 | 19.29 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19826 | 0.19826 | 0.19826 | 0.0 | 1.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27802 | 0.27802 | 0.27802 | 0.0 | 1.41 Other | | 0.01296 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265056 ave 265056 max 265056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265056 Ave neighs/atom = 132.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.480275502663, Press = -0.144630568727581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8603.6404 -8603.6404 -8689.1366 -8689.1366 330.87934 330.87934 23839.723 23839.723 -282.998 -282.998 62000 -8605.3616 -8605.3616 -8691.6781 -8691.6781 334.05378 334.05378 23831.721 23831.721 485.14918 485.14918 Loop time of 18.9401 on 1 procs for 1000 steps with 2000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.798 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.266 | 18.266 | 18.266 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17214 | 0.17214 | 0.17214 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42854 | 0.42854 | 0.42854 | 0.0 | 2.26 Other | | 0.07309 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264554 ave 264554 max 264554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264554 Ave neighs/atom = 132.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.47238204097, Press = 0.595622026598316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8605.3616 -8605.3616 -8691.6781 -8691.6781 334.05378 334.05378 23831.721 23831.721 485.14918 485.14918 63000 -8601.4425 -8601.4425 -8687.651 -8687.651 333.63597 333.63597 23848.001 23848.001 44.040034 44.040034 Loop time of 17.461 on 1 procs for 1000 steps with 2000 atoms Performance: 4.948 ns/day, 4.850 hours/ns, 57.270 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.986 | 16.986 | 16.986 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30963 | 0.30963 | 0.30963 | 0.0 | 1.77 Other | | 0.06347 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264780 ave 264780 max 264780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264780 Ave neighs/atom = 132.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.445721985309, Press = -0.926707500494791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8601.4425 -8601.4425 -8687.651 -8687.651 333.63597 333.63597 23848.001 23848.001 44.040034 44.040034 64000 -8604.4667 -8604.4667 -8689.9187 -8689.9187 330.70807 330.70807 23836.245 23836.245 816.51604 816.51604 Loop time of 17.8417 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.956 hours/ns, 56.049 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.305 | 17.305 | 17.305 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10193 | 0.10193 | 0.10193 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36154 | 0.36154 | 0.36154 | 0.0 | 2.03 Other | | 0.07295 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264572 ave 264572 max 264572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264572 Ave neighs/atom = 132.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.481512537827, Press = -0.467766298779206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8604.4667 -8604.4667 -8689.9187 -8689.9187 330.70807 330.70807 23836.245 23836.245 816.51604 816.51604 65000 -8599.9749 -8599.9749 -8687.972 -8687.972 340.55811 340.55811 23874.432 23874.432 -1645.5699 -1645.5699 Loop time of 18.4039 on 1 procs for 1000 steps with 2000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.336 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.931 | 17.931 | 17.931 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092414 | 0.092414 | 0.092414 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32802 | 0.32802 | 0.32802 | 0.0 | 1.78 Other | | 0.05275 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264862 ave 264862 max 264862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264862 Ave neighs/atom = 132.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.504291304572, Press = -0.0186883384364206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8599.9749 -8599.9749 -8687.972 -8687.972 340.55811 340.55811 23874.432 23874.432 -1645.5699 -1645.5699 66000 -8606.5051 -8606.5051 -8691.5592 -8691.5592 329.16793 329.16793 23856.722 23856.722 86.854709 86.854709 Loop time of 17.251 on 1 procs for 1000 steps with 2000 atoms Performance: 5.008 ns/day, 4.792 hours/ns, 57.968 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.777 | 16.777 | 16.777 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17205 | 0.17205 | 0.17205 | 0.0 | 1.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26956 | 0.26956 | 0.26956 | 0.0 | 1.56 Other | | 0.03256 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264460 ave 264460 max 264460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264460 Ave neighs/atom = 132.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.531329561345, Press = 1.54076989414572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8606.5051 -8606.5051 -8691.5592 -8691.5592 329.16793 329.16793 23856.722 23856.722 86.854709 86.854709 67000 -8603.7191 -8603.7191 -8691.418 -8691.418 339.40368 339.40368 23883.81 23883.81 -2585.4173 -2585.4173 Loop time of 17.5991 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.821 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.261 | 17.261 | 17.261 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21237 | 0.21237 | 0.21237 | 0.0 | 1.21 Other | | 0.01278 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264570 ave 264570 max 264570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264570 Ave neighs/atom = 132.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.547667266343, Press = -0.888953151561922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8603.7191 -8603.7191 -8691.418 -8691.418 339.40368 339.40368 23883.81 23883.81 -2585.4173 -2585.4173 68000 -8610.775 -8610.775 -8695.1355 -8695.1355 326.48396 326.48396 23824.781 23824.781 565.3374 565.3374 Loop time of 17.2971 on 1 procs for 1000 steps with 2000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.813 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092394 | 0.092394 | 0.092394 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23211 | 0.23211 | 0.23211 | 0.0 | 1.34 Other | | 0.1331 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264476 ave 264476 max 264476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264476 Ave neighs/atom = 132.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.51093697235, Press = 1.91879378301711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8610.775 -8610.775 -8695.1355 -8695.1355 326.48396 326.48396 23824.781 23824.781 565.3374 565.3374 69000 -8602.7523 -8602.7523 -8690.2891 -8690.2891 338.77633 338.77633 23859.401 23859.401 -1667.8397 -1667.8397 Loop time of 16.9932 on 1 procs for 1000 steps with 2000 atoms Performance: 5.084 ns/day, 4.720 hours/ns, 58.847 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.484 | 16.484 | 16.484 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092038 | 0.092038 | 0.092038 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36399 | 0.36399 | 0.36399 | 0.0 | 2.14 Other | | 0.05272 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264826 ave 264826 max 264826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264826 Ave neighs/atom = 132.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.500949881962, Press = 0.053000771174677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8602.7523 -8602.7523 -8690.2891 -8690.2891 338.77633 338.77633 23859.401 23859.401 -1667.8397 -1667.8397 70000 -8606.834 -8606.834 -8692.1253 -8692.1253 330.08604 330.08604 23837.927 23837.927 -1108.5165 -1108.5165 Loop time of 16.9105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.109 ns/day, 4.697 hours/ns, 59.135 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.455 | 16.455 | 16.455 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31024 | 0.31024 | 0.31024 | 0.0 | 1.83 Other | | 0.03249 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264460 ave 264460 max 264460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264460 Ave neighs/atom = 132.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.512030502298, Press = 1.82938930330966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8606.834 -8606.834 -8692.1253 -8692.1253 330.08604 330.08604 23837.927 23837.927 -1108.5165 -1108.5165 71000 -8601.7563 -8601.7563 -8690.4293 -8690.4293 343.17348 343.17348 23855.723 23855.723 -2002.4914 -2002.4914 Loop time of 16.2079 on 1 procs for 1000 steps with 2000 atoms Performance: 5.331 ns/day, 4.502 hours/ns, 61.698 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092527 | 0.092527 | 0.092527 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30074 | 0.30074 | 0.30074 | 0.0 | 1.86 Other | | 0.0127 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264712 ave 264712 max 264712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264712 Ave neighs/atom = 132.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.507504159672, Press = 0.335918464807289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8601.7563 -8601.7563 -8690.4293 -8690.4293 343.17348 343.17348 23855.723 23855.723 -2002.4914 -2002.4914 72000 -8606.5471 -8606.5471 -8690.955 -8690.955 326.66751 326.66751 23848.788 23848.788 1612.8111 1612.8111 Loop time of 16.3844 on 1 procs for 1000 steps with 2000 atoms Performance: 5.273 ns/day, 4.551 hours/ns, 61.034 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.968 | 15.968 | 15.968 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29196 | 0.29196 | 0.29196 | 0.0 | 1.78 Other | | 0.0126 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264712 ave 264712 max 264712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264712 Ave neighs/atom = 132.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.477690348229, Press = 0.799589936757285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8606.5471 -8606.5471 -8690.955 -8690.955 326.66751 326.66751 23848.788 23848.788 1612.8111 1612.8111 73000 -8605.9834 -8605.9834 -8691.8421 -8691.8421 332.28209 332.28209 23859.173 23859.173 -1115.3573 -1115.3573 Loop time of 15.6135 on 1 procs for 1000 steps with 2000 atoms Performance: 5.534 ns/day, 4.337 hours/ns, 64.047 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.259 | 15.259 | 15.259 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092086 | 0.092086 | 0.092086 | 0.0 | 0.59 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.22969 | 0.22969 | 0.22969 | 0.0 | 1.47 Other | | 0.03257 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264574 ave 264574 max 264574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264574 Ave neighs/atom = 132.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.473335935995, Press = -0.394971395953889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8605.9834 -8605.9834 -8691.8421 -8691.8421 332.28209 332.28209 23859.173 23859.173 -1115.3573 -1115.3573 74000 -8602.6577 -8602.6577 -8690.0351 -8690.0351 338.15962 338.15962 23839.155 23839.155 1334.2173 1334.2173 Loop time of 15.711 on 1 procs for 1000 steps with 2000 atoms Performance: 5.499 ns/day, 4.364 hours/ns, 63.650 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.406 | 15.406 | 15.406 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06178 | 0.06178 | 0.06178 | 0.0 | 0.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2303 | 0.2303 | 0.2303 | 0.0 | 1.47 Other | | 0.01291 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264750 ave 264750 max 264750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264750 Ave neighs/atom = 132.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.486476819094, Press = 0.180973161573201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8602.6577 -8602.6577 -8690.0351 -8690.0351 338.15962 338.15962 23839.155 23839.155 1334.2173 1334.2173 75000 -8604.5237 -8604.5237 -8690.5781 -8690.5781 333.0395 333.0395 23871.302 23871.302 -2984.4004 -2984.4004 Loop time of 13.9347 on 1 procs for 1000 steps with 2000 atoms Performance: 6.200 ns/day, 3.871 hours/ns, 71.764 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.588 | 13.588 | 13.588 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17104 | 0.17104 | 0.17104 | 0.0 | 1.23 Other | | 0.03285 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264596 ave 264596 max 264596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264596 Ave neighs/atom = 132.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.516824078143, Press = 0.379560186804557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8604.5237 -8604.5237 -8690.5781 -8690.5781 333.0395 333.0395 23871.302 23871.302 -2984.4004 -2984.4004 76000 -8601.1614 -8601.1614 -8689.2446 -8689.2446 340.89138 340.89138 23833.571 23833.571 277.89629 277.89629 Loop time of 15.5079 on 1 procs for 1000 steps with 2000 atoms Performance: 5.571 ns/day, 4.308 hours/ns, 64.483 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.132 | 15.132 | 15.132 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22118 | 0.22118 | 0.22118 | 0.0 | 1.43 Other | | 0.05305 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264498 ave 264498 max 264498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264498 Ave neighs/atom = 132.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.529848361, Press = -1.34809617104079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8601.1614 -8601.1614 -8689.2446 -8689.2446 340.89138 340.89138 23833.571 23833.571 277.89629 277.89629 77000 -8606.6702 -8606.6702 -8690.0909 -8690.0909 322.8468 322.8468 23856.248 23856.248 -1512.2823 -1512.2823 Loop time of 15.3413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.632 ns/day, 4.261 hours/ns, 65.184 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.933 | 14.933 | 14.933 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092917 | 0.092917 | 0.092917 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 1.97 Other | | 0.01314 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264908 ave 264908 max 264908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264908 Ave neighs/atom = 132.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.543032079379, Press = -0.139763549329826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8606.6702 -8606.6702 -8690.0909 -8690.0909 322.8468 322.8468 23856.248 23856.248 -1512.2823 -1512.2823 78000 -8603.5576 -8603.5576 -8691.459 -8691.459 340.18751 340.18751 23842.091 23842.091 741.06717 741.06717 Loop time of 15.2222 on 1 procs for 1000 steps with 2000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.693 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.819 | 14.819 | 14.819 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096994 | 0.096994 | 0.096994 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29284 | 0.29284 | 0.29284 | 0.0 | 1.92 Other | | 0.01348 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264566 ave 264566 max 264566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264566 Ave neighs/atom = 132.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.572616120312, Press = 1.33567090058185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8603.5576 -8603.5576 -8691.459 -8691.459 340.18751 340.18751 23842.091 23842.091 741.06717 741.06717 79000 -8605.3499 -8605.3499 -8690.7551 -8690.7551 330.52664 330.52664 23824.271 23824.271 71.635569 71.635569 Loop time of 14.7887 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.619 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.501 | 14.501 | 14.501 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 1.02 Other | | 0.01292 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264638 ave 264638 max 264638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264638 Ave neighs/atom = 132.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618734521932, Press = 0.946500400978986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8605.3499 -8605.3499 -8690.7551 -8690.7551 330.52664 330.52664 23824.271 23824.271 71.635569 71.635569 80000 -8606.8749 -8606.8749 -8691.6328 -8691.6328 328.02175 328.02175 23863.739 23863.739 -250.93179 -250.93179 Loop time of 13.4109 on 1 procs for 1000 steps with 2000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.566 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.084 | 13.084 | 13.084 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09212 | 0.09212 | 0.09212 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22154 | 0.22154 | 0.22154 | 0.0 | 1.65 Other | | 0.01269 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264836 ave 264836 max 264836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264836 Ave neighs/atom = 132.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637298879011, Press = 0.739235344093334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8606.8749 -8606.8749 -8691.6328 -8691.6328 328.02175 328.02175 23863.739 23863.739 -250.93179 -250.93179 81000 -8601.3707 -8601.3707 -8689.0711 -8689.0711 339.40961 339.40961 23825.436 23825.436 2684.4678 2684.4678 Loop time of 14.3307 on 1 procs for 1000 steps with 2000 atoms Performance: 6.029 ns/day, 3.981 hours/ns, 69.780 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.918 | 13.918 | 13.918 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 1.70 Other | | 0.05276 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264568 ave 264568 max 264568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264568 Ave neighs/atom = 132.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.64192508339, Press = -0.193398913946425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8601.3707 -8601.3707 -8689.0711 -8689.0711 339.40961 339.40961 23825.436 23825.436 2684.4678 2684.4678 82000 -8605.1676 -8605.1676 -8690.303 -8690.303 329.48303 329.48303 23807.473 23807.473 3026.3239 3026.3239 Loop time of 13.013 on 1 procs for 1000 steps with 2000 atoms Performance: 6.640 ns/day, 3.615 hours/ns, 76.846 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.719 | 12.719 | 12.719 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 1.15 Other | | 0.01263 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264724 ave 264724 max 264724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264724 Ave neighs/atom = 132.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645400889982, Press = 0.23248335532177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8605.1676 -8605.1676 -8690.303 -8690.303 329.48303 329.48303 23807.473 23807.473 3026.3239 3026.3239 83000 -8604.7849 -8604.7849 -8690.4495 -8690.4495 331.53097 331.53097 23830.416 23830.416 -106.48177 -106.48177 Loop time of 13.5906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.357 ns/day, 3.775 hours/ns, 73.580 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.202 | 13.202 | 13.202 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.97 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22522 | 0.22522 | 0.22522 | 0.0 | 1.66 Other | | 0.0311 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265040 ave 265040 max 265040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265040 Ave neighs/atom = 132.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.652675444559, Press = 0.168866485058622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8604.7849 -8604.7849 -8690.4495 -8690.4495 331.53097 331.53097 23830.416 23830.416 -106.48177 -106.48177 84000 -8604.5875 -8604.5875 -8690.9858 -8690.9858 334.37039 334.37039 23837.357 23837.357 281.54059 281.54059 Loop time of 13.8789 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.855 hours/ns, 72.052 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.55 | 13.55 | 13.55 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.88 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16458 | 0.16458 | 0.16458 | 0.0 | 1.19 Other | | 0.04302 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264614 ave 264614 max 264614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264614 Ave neighs/atom = 132.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.662911606196, Press = 1.22126796054944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8604.5875 -8604.5875 -8690.9858 -8690.9858 334.37039 334.37039 23837.357 23837.357 281.54059 281.54059 85000 -8605.8001 -8605.8001 -8690.1561 -8690.1561 326.4664 326.4664 23817.206 23817.206 3352.4642 3352.4642 Loop time of 12.9966 on 1 procs for 1000 steps with 2000 atoms Performance: 6.648 ns/day, 3.610 hours/ns, 76.943 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.802 | 12.802 | 12.802 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031648 | 0.031648 | 0.031648 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 1.00 Other | | 0.03285 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264764 ave 264764 max 264764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264764 Ave neighs/atom = 132.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617553313391, Press = 0.0895729667776897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8605.8001 -8605.8001 -8690.1561 -8690.1561 326.4664 326.4664 23817.206 23817.206 3352.4642 3352.4642 86000 -8606.1217 -8606.1217 -8691.4045 -8691.4045 330.0533 330.0533 23812.888 23812.888 1091.1292 1091.1292 Loop time of 12.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 6.661 ns/day, 3.603 hours/ns, 77.098 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.656 | 12.656 | 12.656 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031771 | 0.031771 | 0.031771 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2301 | 0.2301 | 0.2301 | 0.0 | 1.77 Other | | 0.05268 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264990 ave 264990 max 264990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264990 Ave neighs/atom = 132.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.625686363449, Press = 0.546218026803567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8606.1217 -8606.1217 -8691.4045 -8691.4045 330.0533 330.0533 23812.888 23812.888 1091.1292 1091.1292 87000 -8603.1669 -8603.1669 -8689.4376 -8689.4376 333.87654 333.87654 23848.86 23848.86 -608.49254 -608.49254 Loop time of 12.782 on 1 procs for 1000 steps with 2000 atoms Performance: 6.759 ns/day, 3.551 hours/ns, 78.235 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.475 | 12.475 | 12.475 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082443 | 0.082443 | 0.082443 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21201 | 0.21201 | 0.21201 | 0.0 | 1.66 Other | | 0.01264 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264908 ave 264908 max 264908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264908 Ave neighs/atom = 132.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.665691580954, Press = 0.0775334186809674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8603.1669 -8603.1669 -8689.4376 -8689.4376 333.87654 333.87654 23848.86 23848.86 -608.49254 -608.49254 88000 -8606.1429 -8606.1429 -8690.3581 -8690.3581 325.92168 325.92168 23828.908 23828.908 -150.40667 -150.40667 Loop time of 13.1662 on 1 procs for 1000 steps with 2000 atoms Performance: 6.562 ns/day, 3.657 hours/ns, 75.952 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.851 | 12.851 | 12.851 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.1805 | 0.1805 | 0.1805 | 0.0 | 1.37 Other | | 0.03268 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264612 ave 264612 max 264612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264612 Ave neighs/atom = 132.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660291222247, Press = 0.303158417482928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8606.1429 -8606.1429 -8690.3581 -8690.3581 325.92168 325.92168 23828.908 23828.908 -150.40667 -150.40667 89000 -8603.5166 -8603.5166 -8688.7267 -8688.7267 329.77158 329.77158 23885.229 23885.229 -1102.0068 -1102.0068 Loop time of 12.5026 on 1 procs for 1000 steps with 2000 atoms Performance: 6.911 ns/day, 3.473 hours/ns, 79.983 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072099 | 0.072099 | 0.072099 | 0.0 | 0.58 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1907 | 0.1907 | 0.1907 | 0.0 | 1.53 Other | | 0.03281 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264846 ave 264846 max 264846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264846 Ave neighs/atom = 132.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.648089421537, Press = -0.267615453572482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8603.5166 -8603.5166 -8688.7267 -8688.7267 329.77158 329.77158 23885.229 23885.229 -1102.0068 -1102.0068 90000 -8600.7534 -8600.7534 -8688.3191 -8688.3191 338.88819 338.88819 23855.772 23855.772 -53.226816 -53.226816 Loop time of 14.3733 on 1 procs for 1000 steps with 2000 atoms Performance: 6.011 ns/day, 3.993 hours/ns, 69.573 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.974 | 13.974 | 13.974 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09299 | 0.09299 | 0.09299 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2526 | 0.2526 | 0.2526 | 0.0 | 1.76 Other | | 0.05382 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264366 ave 264366 max 264366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264366 Ave neighs/atom = 132.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.632355385157, Press = 0.981569939859696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8600.7534 -8600.7534 -8688.3191 -8688.3191 338.88819 338.88819 23855.772 23855.772 -53.226816 -53.226816 91000 -8604.9618 -8604.9618 -8690.4984 -8690.4984 331.03544 331.03544 23824.909 23824.909 368.89399 368.89399 Loop time of 13.1564 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.008 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053518 | 0.053518 | 0.053518 | 0.0 | 0.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19224 | 0.19224 | 0.19224 | 0.0 | 1.46 Other | | 0.05291 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264518 ave 264518 max 264518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264518 Ave neighs/atom = 132.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660777407624, Press = -0.353648942041944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8604.9618 -8604.9618 -8690.4984 -8690.4984 331.03544 331.03544 23824.909 23824.909 368.89399 368.89399 92000 -8603.2667 -8603.2667 -8689.5294 -8689.5294 333.84551 333.84551 23835.235 23835.235 1410.204 1410.204 Loop time of 12.8361 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.905 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.496 | 12.496 | 12.496 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092967 | 0.092967 | 0.092967 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21431 | 0.21431 | 0.21431 | 0.0 | 1.67 Other | | 0.03276 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264964 ave 264964 max 264964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264964 Ave neighs/atom = 132.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697797904123, Press = -0.458696914771879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8603.2667 -8603.2667 -8689.5294 -8689.5294 333.84551 333.84551 23835.235 23835.235 1410.204 1410.204 93000 -8605.7882 -8605.7882 -8690.9522 -8690.9522 329.59343 329.59343 23832.942 23832.942 1250.1701 1250.1701 Loop time of 12.3745 on 1 procs for 1000 steps with 2000 atoms Performance: 6.982 ns/day, 3.437 hours/ns, 80.812 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095139 | 0.095139 | 0.095139 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21291 | 0.21291 | 0.21291 | 0.0 | 1.72 Other | | 0.01325 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264888 ave 264888 max 264888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264888 Ave neighs/atom = 132.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72581759249, Press = -0.0834021325731217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8605.7882 -8605.7882 -8690.9522 -8690.9522 329.59343 329.59343 23832.942 23832.942 1250.1701 1250.1701 94000 -8602.3288 -8602.3288 -8689.004 -8689.004 335.44192 335.44192 23816.59 23816.59 2856.0199 2856.0199 Loop time of 13.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 6.330 ns/day, 3.791 hours/ns, 73.266 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.376 | 13.376 | 13.376 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073395 | 0.073395 | 0.073395 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 1.37 Other | | 0.01324 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264668 ave 264668 max 264668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264668 Ave neighs/atom = 132.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.747825223062, Press = 0.0706471229867408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8602.3288 -8602.3288 -8689.004 -8689.004 335.44192 335.44192 23816.59 23816.59 2856.0199 2856.0199 95000 -8600.4968 -8600.4968 -8684.8693 -8684.8693 326.53037 326.53037 23858.933 23858.933 -1012.4551 -1012.4551 Loop time of 12.7432 on 1 procs for 1000 steps with 2000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.473 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.369 | 12.369 | 12.369 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05444 | 0.05444 | 0.05444 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30608 | 0.30608 | 0.30608 | 0.0 | 2.40 Other | | 0.01375 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264930 ave 264930 max 264930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264930 Ave neighs/atom = 132.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.749636317031, Press = -0.161141148788031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8600.4968 -8600.4968 -8684.8693 -8684.8693 326.53037 326.53037 23858.933 23858.933 -1012.4551 -1012.4551 96000 -8604.8486 -8604.8486 -8689.5442 -8689.5442 327.7809 327.7809 23827.268 23827.268 1084.8683 1084.8683 Loop time of 15.8562 on 1 procs for 1000 steps with 2000 atoms Performance: 5.449 ns/day, 4.405 hours/ns, 63.067 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.498 | 15.498 | 15.498 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096539 | 0.096539 | 0.096539 | 0.0 | 0.61 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22763 | 0.22763 | 0.22763 | 0.0 | 1.44 Other | | 0.0339 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264592 ave 264592 max 264592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264592 Ave neighs/atom = 132.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.784741155335, Press = 0.758752575154041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8604.8486 -8604.8486 -8689.5442 -8689.5442 327.7809 327.7809 23827.268 23827.268 1084.8683 1084.8683 97000 -8602.5949 -8602.5949 -8687.9467 -8687.9467 330.32023 330.32023 23813.734 23813.734 4163.9092 4163.9092 Loop time of 15.392 on 1 procs for 1000 steps with 2000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.969 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.063 | 15.063 | 15.063 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08662 | 0.08662 | 0.08662 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22839 | 0.22839 | 0.22839 | 0.0 | 1.48 Other | | 0.01392 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264636 ave 264636 max 264636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264636 Ave neighs/atom = 132.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.806033699837, Press = -0.327334668439017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8602.5949 -8602.5949 -8687.9467 -8687.9467 330.32023 330.32023 23813.734 23813.734 4163.9092 4163.9092 98000 -8602.0326 -8602.0326 -8687.3793 -8687.3793 330.30046 330.30046 23849.533 23849.533 -1054.8526 -1054.8526 Loop time of 14.9502 on 1 procs for 1000 steps with 2000 atoms Performance: 5.779 ns/day, 4.153 hours/ns, 66.889 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.709 | 14.709 | 14.709 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033796 | 0.033796 | 0.033796 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16345 | 0.16345 | 0.16345 | 0.0 | 1.09 Other | | 0.04397 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264846 ave 264846 max 264846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264846 Ave neighs/atom = 132.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804829410893, Press = 0.799210970853894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8602.0326 -8602.0326 -8687.3793 -8687.3793 330.30046 330.30046 23849.533 23849.533 -1054.8526 -1054.8526 99000 -8606.2837 -8606.2837 -8689.9333 -8689.9333 323.73278 323.73278 23846.503 23846.503 -713.93227 -713.93227 Loop time of 14.6975 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.083 hours/ns, 68.039 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.37 | 14.37 | 14.37 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036026 | 0.036026 | 0.036026 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23674 | 0.23674 | 0.23674 | 0.0 | 1.61 Other | | 0.05417 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264708 ave 264708 max 264708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264708 Ave neighs/atom = 132.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809732299863, Press = 0.0545438896412314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8606.2837 -8606.2837 -8689.9333 -8689.9333 323.73278 323.73278 23846.503 23846.503 -713.93227 -713.93227 100000 -8601.8911 -8601.8911 -8687.9748 -8687.9748 333.15291 333.15291 23891.706 23891.706 -3403.0623 -3403.0623 Loop time of 14.2654 on 1 procs for 1000 steps with 2000 atoms Performance: 6.057 ns/day, 3.963 hours/ns, 70.100 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.914 | 13.914 | 13.914 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073531 | 0.073531 | 0.073531 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2444 | 0.2444 | 0.2444 | 0.0 | 1.71 Other | | 0.03351 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264642 ave 264642 max 264642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264642 Ave neighs/atom = 132.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783934151423, Press = 0.676817706704363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8601.8911 -8601.8911 -8687.9748 -8687.9748 333.15291 333.15291 23891.706 23891.706 -3403.0623 -3403.0623 101000 -8604.0739 -8604.0739 -8689.7755 -8689.7755 331.67437 331.67437 23879.654 23879.654 -4024.8364 -4024.8364 Loop time of 14.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 5.777 ns/day, 4.155 hours/ns, 66.860 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 1.96 Other | | 0.05344 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264346 ave 264346 max 264346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264346 Ave neighs/atom = 132.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.788853734762, Press = 0.498021623084141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8604.0739 -8604.0739 -8689.7755 -8689.7755 331.67437 331.67437 23879.654 23879.654 -4024.8364 -4024.8364 102000 -8603.0519 -8603.0519 -8689.1643 -8689.1643 333.26372 333.26372 23853.767 23853.767 328.17824 328.17824 Loop time of 14.9429 on 1 procs for 1000 steps with 2000 atoms Performance: 5.782 ns/day, 4.151 hours/ns, 66.922 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.63 | 14.63 | 14.63 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093981 | 0.093981 | 0.093981 | 0.0 | 0.63 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.19338 | 0.19338 | 0.19338 | 0.0 | 1.29 Other | | 0.02546 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264350 ave 264350 max 264350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264350 Ave neighs/atom = 132.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778489357057, Press = -0.233161438227618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8603.0519 -8603.0519 -8689.1643 -8689.1643 333.26372 333.26372 23853.767 23853.767 328.17824 328.17824 103000 -8607.0321 -8607.0321 -8692.2331 -8692.2331 329.73688 329.73688 23906.693 23906.693 -6693.7987 -6693.7987 Loop time of 14.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 6.121 ns/day, 3.921 hours/ns, 70.839 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070583 | 0.070583 | 0.070583 | 0.0 | 0.50 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25568 | 0.25568 | 0.25568 | 0.0 | 1.81 Other | | 0.01325 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264780 ave 264780 max 264780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264780 Ave neighs/atom = 132.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758034088469, Press = 0.695487414064905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8607.0321 -8607.0321 -8692.2331 -8692.2331 329.73688 329.73688 23906.693 23906.693 -6693.7987 -6693.7987 104000 -8604.4884 -8604.4884 -8690.5757 -8690.5757 333.1668 333.1668 23829.996 23829.996 1729.5818 1729.5818 Loop time of 13.5717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.366 ns/day, 3.770 hours/ns, 73.683 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.155 | 13.155 | 13.155 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20512 | 0.20512 | 0.20512 | 0.0 | 1.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19763 | 0.19763 | 0.19763 | 0.0 | 1.46 Other | | 0.01389 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264212 ave 264212 max 264212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264212 Ave neighs/atom = 132.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775273391371, Press = 0.638848443334751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8604.4884 -8604.4884 -8690.5757 -8690.5757 333.1668 333.1668 23829.996 23829.996 1729.5818 1729.5818 105000 -8604.8414 -8604.8414 -8690.0436 -8690.0436 329.74107 329.74107 23848.674 23848.674 -753.17033 -753.17033 Loop time of 14.1172 on 1 procs for 1000 steps with 2000 atoms Performance: 6.120 ns/day, 3.921 hours/ns, 70.836 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28884 | 0.28884 | 0.28884 | 0.0 | 2.05 Other | | 0.03109 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264886 ave 264886 max 264886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264886 Ave neighs/atom = 132.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.790178002647, Press = 0.363899191972676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8604.8414 -8604.8414 -8690.0436 -8690.0436 329.74107 329.74107 23848.674 23848.674 -753.17033 -753.17033 106000 -8609.0263 -8609.0263 -8691.1905 -8691.1905 317.98373 317.98373 23834.673 23834.673 1566.901 1566.901 Loop time of 14.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 6.159 ns/day, 3.897 hours/ns, 71.282 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.527 | 13.527 | 13.527 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21682 | 0.21682 | 0.21682 | 0.0 | 1.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25183 | 0.25183 | 0.25183 | 0.0 | 1.80 Other | | 0.03338 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264596 ave 264596 max 264596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264596 Ave neighs/atom = 132.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794449947283, Press = -0.309343719427365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8609.0263 -8609.0263 -8691.1905 -8691.1905 317.98373 317.98373 23834.673 23834.673 1566.901 1566.901 107000 -8603.2101 -8603.2101 -8688.2376 -8688.2376 329.0654 329.0654 23860.824 23860.824 -2654.6622 -2654.6622 Loop time of 13.5039 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.052 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.215 | 13.215 | 13.215 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074168 | 0.074168 | 0.074168 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1808 | 0.1808 | 0.1808 | 0.0 | 1.34 Other | | 0.03371 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264684 ave 264684 max 264684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264684 Ave neighs/atom = 132.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777525020121, Press = 0.255551800909309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8603.2101 -8603.2101 -8688.2376 -8688.2376 329.0654 329.0654 23860.824 23860.824 -2654.6622 -2654.6622 108000 -8604.6167 -8604.6167 -8691.7777 -8691.7777 337.32213 337.32213 23826.566 23826.566 3376.3992 3376.3992 Loop time of 13.1316 on 1 procs for 1000 steps with 2000 atoms Performance: 6.580 ns/day, 3.648 hours/ns, 76.152 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12509 | 0.12509 | 0.12509 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 1.17 Other | | 0.01366 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264532 ave 264532 max 264532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264532 Ave neighs/atom = 132.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772712683629, Press = 0.82927992239706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8604.6167 -8604.6167 -8691.7777 -8691.7777 337.32213 337.32213 23826.566 23826.566 3376.3992 3376.3992 109000 -8600.0783 -8600.0783 -8690.0611 -8690.0611 348.24245 348.24245 23824.378 23824.378 1382.5014 1382.5014 Loop time of 13.3631 on 1 procs for 1000 steps with 2000 atoms Performance: 6.466 ns/day, 3.712 hours/ns, 74.833 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093405 | 0.093405 | 0.093405 | 0.0 | 0.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22322 | 0.22322 | 0.22322 | 0.0 | 1.67 Other | | 0.01383 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264770 ave 264770 max 264770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264770 Ave neighs/atom = 132.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796757052953, Press = 0.52594075460508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8600.0783 -8600.0783 -8690.0611 -8690.0611 348.24245 348.24245 23824.378 23824.378 1382.5014 1382.5014 110000 -8602.4072 -8602.4072 -8690.2748 -8690.2748 340.05687 340.05687 23855.455 23855.455 -284.83399 -284.83399 Loop time of 13.026 on 1 procs for 1000 steps with 2000 atoms Performance: 6.633 ns/day, 3.618 hours/ns, 76.770 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.725 | 12.725 | 12.725 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093813 | 0.093813 | 0.093813 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19339 | 0.19339 | 0.19339 | 0.0 | 1.48 Other | | 0.01341 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264922 ave 264922 max 264922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264922 Ave neighs/atom = 132.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803371614014, Press = 0.112426745539282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8602.4072 -8602.4072 -8690.2748 -8690.2748 340.05687 340.05687 23855.455 23855.455 -284.83399 -284.83399 111000 -8605.0948 -8605.0948 -8689.688 -8689.688 327.38458 327.38458 23817.951 23817.951 1972.1903 1972.1903 Loop time of 12.271 on 1 procs for 1000 steps with 2000 atoms Performance: 7.041 ns/day, 3.409 hours/ns, 81.493 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.957 | 11.957 | 11.957 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073566 | 0.073566 | 0.073566 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 1.53 Other | | 0.05348 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264634 ave 264634 max 264634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264634 Ave neighs/atom = 132.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798951108367, Press = 0.265178740750227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8605.0948 -8605.0948 -8689.688 -8689.688 327.38458 327.38458 23817.951 23817.951 1972.1903 1972.1903 112000 -8603.8623 -8603.8623 -8690.6436 -8690.6436 335.85241 335.85241 23860.731 23860.731 -641.38395 -641.38395 Loop time of 12.5908 on 1 procs for 1000 steps with 2000 atoms Performance: 6.862 ns/day, 3.497 hours/ns, 79.423 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.211 | 12.211 | 12.211 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074114 | 0.074114 | 0.074114 | 0.0 | 0.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27241 | 0.27241 | 0.27241 | 0.0 | 2.16 Other | | 0.03327 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265076 ave 265076 max 265076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265076 Ave neighs/atom = 132.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80732400797, Press = 1.00923951989856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8603.8623 -8603.8623 -8690.6436 -8690.6436 335.85241 335.85241 23860.731 23860.731 -641.38395 -641.38395 113000 -8604.3146 -8604.3146 -8691.6298 -8691.6298 337.91883 337.91883 23834.442 23834.442 757.94383 757.94383 Loop time of 12.1586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.106 ns/day, 3.377 hours/ns, 82.246 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054207 | 0.054207 | 0.054207 | 0.0 | 0.45 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.19436 | 0.19436 | 0.19436 | 0.0 | 1.60 Other | | 0.0135 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264692 ave 264692 max 264692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264692 Ave neighs/atom = 132.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777368083491, Press = 0.783071897991669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8604.3146 -8604.3146 -8691.6298 -8691.6298 337.91883 337.91883 23834.442 23834.442 757.94383 757.94383 114000 -8605.5924 -8605.5924 -8691.0315 -8691.0315 330.65786 330.65786 23887.406 23887.406 -3749.7497 -3749.7497 Loop time of 12.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.912 ns/day, 3.472 hours/ns, 80.002 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074797 | 0.074797 | 0.074797 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27424 | 0.27424 | 0.27424 | 0.0 | 2.19 Other | | 0.014 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264810 ave 264810 max 264810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264810 Ave neighs/atom = 132.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783004045338, Press = 0.388145376438556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8605.5924 -8605.5924 -8691.0315 -8691.0315 330.65786 330.65786 23887.406 23887.406 -3749.7497 -3749.7497 115000 -8601.5857 -8601.5857 -8690.0395 -8690.0395 342.32514 342.32514 23822.169 23822.169 3603.6078 3603.6078 Loop time of 12.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.738 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.316 | 12.316 | 12.316 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075193 | 0.075193 | 0.075193 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27484 | 0.27484 | 0.27484 | 0.0 | 2.16 Other | | 0.03385 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264266 ave 264266 max 264266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264266 Ave neighs/atom = 132.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813790553268, Press = 0.837202766260661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8601.5857 -8601.5857 -8690.0395 -8690.0395 342.32514 342.32514 23822.169 23822.169 3603.6078 3603.6078 116000 -8602.8909 -8602.8909 -8687.9223 -8687.9223 329.0804 329.0804 23862.075 23862.075 -1153.3749 -1153.3749 Loop time of 12.728 on 1 procs for 1000 steps with 2000 atoms Performance: 6.788 ns/day, 3.536 hours/ns, 78.567 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.366 | 12.366 | 12.366 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074796 | 0.074796 | 0.074796 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25328 | 0.25328 | 0.25328 | 0.0 | 1.99 Other | | 0.03362 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264868 ave 264868 max 264868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264868 Ave neighs/atom = 132.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821752394658, Press = 0.075122235662829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8602.8909 -8602.8909 -8687.9223 -8687.9223 329.0804 329.0804 23862.075 23862.075 -1153.3749 -1153.3749 117000 -8602.9583 -8602.9583 -8689.3797 -8689.3797 334.45987 334.45987 23866.762 23866.762 -3510.5006 -3510.5006 Loop time of 13.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 6.509 ns/day, 3.687 hours/ns, 75.337 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 1.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19683 | 0.19683 | 0.19683 | 0.0 | 1.48 Other | | 0.07601 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264522 ave 264522 max 264522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264522 Ave neighs/atom = 132.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859188617461, Press = 0.148521271437396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8602.9583 -8602.9583 -8689.3797 -8689.3797 334.45987 334.45987 23866.762 23866.762 -3510.5006 -3510.5006 118000 -8602.3637 -8602.3637 -8689.418 -8689.418 336.90917 336.90917 23817.783 23817.783 2384.535 2384.535 Loop time of 13.157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.005 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064404 | 0.064404 | 0.064404 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 1.19 Other | | 0.03411 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264660 ave 264660 max 264660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264660 Ave neighs/atom = 132.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.856679882926, Press = -0.105565138062302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8602.3637 -8602.3637 -8689.418 -8689.418 336.90917 336.90917 23817.783 23817.783 2384.535 2384.535 119000 -8607.3818 -8607.3818 -8691.0168 -8691.0168 323.6762 323.6762 23842.177 23842.177 -1350.2195 -1350.2195 Loop time of 12.4235 on 1 procs for 1000 steps with 2000 atoms Performance: 6.955 ns/day, 3.451 hours/ns, 80.492 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07719 | 0.07719 | 0.07719 | 0.0 | 0.62 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.18573 | 0.18573 | 0.18573 | 0.0 | 1.49 Other | | 0.01436 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265142 ave 265142 max 265142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265142 Ave neighs/atom = 132.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833856099278, Press = 0.739010070924046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8607.3818 -8607.3818 -8691.0168 -8691.0168 323.6762 323.6762 23842.177 23842.177 -1350.2195 -1350.2195 120000 -8602.3095 -8602.3095 -8687.3649 -8687.3649 329.17327 329.17327 23841.489 23841.489 -556.75839 -556.75839 Loop time of 11.7727 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.943 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.481 | 11.481 | 11.481 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053279 | 0.053279 | 0.053279 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18412 | 0.18412 | 0.18412 | 0.0 | 1.56 Other | | 0.05401 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264544 ave 264544 max 264544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264544 Ave neighs/atom = 132.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813457701656, Press = 0.128239109111823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8602.3095 -8602.3095 -8687.3649 -8687.3649 329.17327 329.17327 23841.489 23841.489 -556.75839 -556.75839 121000 -8607.0678 -8607.0678 -8690.208 -8690.208 321.76096 321.76096 23878.874 23878.874 -2474.4242 -2474.4242 Loop time of 11.7065 on 1 procs for 1000 steps with 2000 atoms Performance: 7.381 ns/day, 3.252 hours/ns, 85.423 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.435 | 11.435 | 11.435 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073512 | 0.073512 | 0.073512 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18495 | 0.18495 | 0.18495 | 0.0 | 1.58 Other | | 0.01319 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264728 ave 264728 max 264728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264728 Ave neighs/atom = 132.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798087276308, Press = 0.718346177717606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8607.0678 -8607.0678 -8690.208 -8690.208 321.76096 321.76096 23878.874 23878.874 -2474.4242 -2474.4242 122000 -8605.7721 -8605.7721 -8689.2727 -8689.2727 323.15574 323.15574 23856.836 23856.836 -1744.8493 -1744.8493 Loop time of 11.499 on 1 procs for 1000 steps with 2000 atoms Performance: 7.514 ns/day, 3.194 hours/ns, 86.964 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052381 | 0.052381 | 0.052381 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21132 | 0.21132 | 0.21132 | 0.0 | 1.84 Other | | 0.0331 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264300 ave 264300 max 264300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264300 Ave neighs/atom = 132.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.795794233608, Press = -0.228140627720369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8605.7721 -8605.7721 -8689.2727 -8689.2727 323.15574 323.15574 23856.836 23856.836 -1744.8493 -1744.8493 123000 -8604.7475 -8604.7475 -8688.7855 -8688.7855 325.23576 325.23576 23862.173 23862.173 382.506 382.506 Loop time of 11.5323 on 1 procs for 1000 steps with 2000 atoms Performance: 7.492 ns/day, 3.203 hours/ns, 86.713 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13112 | 0.13112 | 0.13112 | 0.0 | 1.14 Other | | 0.05334 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264612 ave 264612 max 264612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264612 Ave neighs/atom = 132.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769496691181, Press = 0.689581574719333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8604.7475 -8604.7475 -8688.7855 -8688.7855 325.23576 325.23576 23862.173 23862.173 382.506 382.506 124000 -8604.9454 -8604.9454 -8690.3367 -8690.3367 330.47284 330.47284 23846.904 23846.904 306.5409 306.5409 Loop time of 11.5766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.381 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.257 | 11.257 | 11.257 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053217 | 0.053217 | 0.053217 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23229 | 0.23229 | 0.23229 | 0.0 | 2.01 Other | | 0.03355 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264594 ave 264594 max 264594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264594 Ave neighs/atom = 132.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760991115864, Press = 0.188324150679404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8604.9454 -8604.9454 -8690.3367 -8690.3367 330.47284 330.47284 23846.904 23846.904 306.5409 306.5409 125000 -8602.9604 -8602.9604 -8690.1275 -8690.1275 337.34576 337.34576 23838.933 23838.933 951.83236 951.83236 Loop time of 11.6356 on 1 procs for 1000 steps with 2000 atoms Performance: 7.425 ns/day, 3.232 hours/ns, 85.943 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.356 | 11.356 | 11.356 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074054 | 0.074054 | 0.074054 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17205 | 0.17205 | 0.17205 | 0.0 | 1.48 Other | | 0.03334 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264528 ave 264528 max 264528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264528 Ave neighs/atom = 132.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74874948418, Press = -0.192815012246523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8602.9604 -8602.9604 -8690.1275 -8690.1275 337.34576 337.34576 23838.933 23838.933 951.83236 951.83236 126000 -8604.0867 -8604.0867 -8688.8934 -8688.8934 328.2107 328.2107 23879.231 23879.231 -2420.1716 -2420.1716 Loop time of 11.6307 on 1 procs for 1000 steps with 2000 atoms Performance: 7.429 ns/day, 3.231 hours/ns, 85.980 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.39 | 11.39 | 11.39 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073527 | 0.073527 | 0.073527 | 0.0 | 0.63 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.15297 | 0.15297 | 0.15297 | 0.0 | 1.32 Other | | 0.01361 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264794 ave 264794 max 264794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264794 Ave neighs/atom = 132.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752412836154, Press = 0.157156578606036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8604.0867 -8604.0867 -8688.8934 -8688.8934 328.2107 328.2107 23879.231 23879.231 -2420.1716 -2420.1716 127000 -8603.6389 -8603.6389 -8690.8801 -8690.8801 337.63273 337.63273 23858.081 23858.081 -971.77779 -971.77779 Loop time of 11.6131 on 1 procs for 1000 steps with 2000 atoms Performance: 7.440 ns/day, 3.226 hours/ns, 86.109 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.375 | 11.375 | 11.375 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033265 | 0.033265 | 0.033265 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17149 | 0.17149 | 0.17149 | 0.0 | 1.48 Other | | 0.03317 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264452 ave 264452 max 264452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264452 Ave neighs/atom = 132.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762168093438, Press = 0.225598913794595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8603.6389 -8603.6389 -8690.8801 -8690.8801 337.63273 337.63273 23858.081 23858.081 -971.77779 -971.77779 128000 -8607.4694 -8607.4694 -8693.9214 -8693.9214 334.57796 334.57796 23828.472 23828.472 -651.87028 -651.87028 Loop time of 10.6014 on 1 procs for 1000 steps with 2000 atoms Performance: 8.150 ns/day, 2.945 hours/ns, 94.327 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052976 | 0.052976 | 0.052976 | 0.0 | 0.50 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1919 | 0.1919 | 0.1919 | 0.0 | 1.81 Other | | 0.03359 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264492 ave 264492 max 264492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264492 Ave neighs/atom = 132.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777819084255, Press = -0.622653609263433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8607.4694 -8607.4694 -8693.9214 -8693.9214 334.57796 334.57796 23828.472 23828.472 -651.87028 -651.87028 129000 -8604.4088 -8604.4088 -8691.258 -8691.258 336.11521 336.11521 23832.481 23832.481 2184.5561 2184.5561 Loop time of 10.5843 on 1 procs for 1000 steps with 2000 atoms Performance: 8.163 ns/day, 2.940 hours/ns, 94.480 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054244 | 0.054244 | 0.054244 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 1.45 Other | | 0.03331 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264854 ave 264854 max 264854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264854 Ave neighs/atom = 132.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785959388593, Press = 0.187963319620387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8604.4088 -8604.4088 -8691.258 -8691.258 336.11521 336.11521 23832.481 23832.481 2184.5561 2184.5561 130000 -8602.6169 -8602.6169 -8689.046 -8689.046 334.48964 334.48964 23800.284 23800.284 2972.5529 2972.5529 Loop time of 9.61291 on 1 procs for 1000 steps with 2000 atoms Performance: 8.988 ns/day, 2.670 hours/ns, 104.027 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.387 | 9.387 | 9.387 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055246 | 0.055246 | 0.055246 | 0.0 | 0.57 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15683 | 0.15683 | 0.15683 | 0.0 | 1.63 Other | | 0.01384 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264778 ave 264778 max 264778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264778 Ave neighs/atom = 132.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77222429438, Press = -0.229378691298789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8602.6169 -8602.6169 -8689.046 -8689.046 334.48964 334.48964 23800.284 23800.284 2972.5529 2972.5529 131000 -8606.2196 -8606.2196 -8689.6422 -8689.6422 322.85405 322.85405 23843.35 23843.35 -432.55456 -432.55456 Loop time of 8.86922 on 1 procs for 1000 steps with 2000 atoms Performance: 9.742 ns/day, 2.464 hours/ns, 112.749 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6428 | 8.6428 | 8.6428 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079499 | 0.079499 | 0.079499 | 0.0 | 0.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13298 | 0.13298 | 0.13298 | 0.0 | 1.50 Other | | 0.01387 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265104 ave 265104 max 265104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265104 Ave neighs/atom = 132.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759474978651, Press = -0.910984299453891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8606.2196 -8606.2196 -8689.6422 -8689.6422 322.85405 322.85405 23843.35 23843.35 -432.55456 -432.55456 132000 -8603.3435 -8603.3435 -8691.1657 -8691.1657 339.88083 339.88083 23850.579 23850.579 -746.56988 -746.56988 Loop time of 9.69393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.913 ns/day, 2.693 hours/ns, 103.157 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.435 | 9.435 | 9.435 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 1.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13243 | 0.13243 | 0.13243 | 0.0 | 1.37 Other | | 0.01313 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264570 ave 264570 max 264570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264570 Ave neighs/atom = 132.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.767631642375, Press = -0.310179536457428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8603.3435 -8603.3435 -8691.1657 -8691.1657 339.88083 339.88083 23850.579 23850.579 -746.56988 -746.56988 133000 -8602.8217 -8602.8217 -8690.1708 -8690.1708 338.05003 338.05003 23820.156 23820.156 2679.1767 2679.1767 Loop time of 9.72752 on 1 procs for 1000 steps with 2000 atoms Performance: 8.882 ns/day, 2.702 hours/ns, 102.801 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4385 | 9.4385 | 9.4385 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073026 | 0.073026 | 0.073026 | 0.0 | 0.75 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.18232 | 0.18232 | 0.18232 | 0.0 | 1.87 Other | | 0.0336 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264654 ave 264654 max 264654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264654 Ave neighs/atom = 132.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77415765298, Press = 1.26230834058696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8602.8217 -8602.8217 -8690.1708 -8690.1708 338.05003 338.05003 23820.156 23820.156 2679.1767 2679.1767 134000 -8608.4127 -8608.4127 -8691.3878 -8691.3878 321.12224 321.12224 23820.577 23820.577 805.40821 805.40821 Loop time of 9.38394 on 1 procs for 1000 steps with 2000 atoms Performance: 9.207 ns/day, 2.607 hours/ns, 106.565 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1326 | 9.1326 | 9.1326 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054389 | 0.054389 | 0.054389 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18346 | 0.18346 | 0.18346 | 0.0 | 1.95 Other | | 0.01346 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265022 ave 265022 max 265022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265022 Ave neighs/atom = 132.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759231205095, Press = 0.670297220517566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8608.4127 -8608.4127 -8691.3878 -8691.3878 321.12224 321.12224 23820.577 23820.577 805.40821 805.40821 135000 -8603.705 -8603.705 -8690.4354 -8690.4354 335.65544 335.65544 23859.179 23859.179 -1330.1086 -1330.1086 Loop time of 9.76339 on 1 procs for 1000 steps with 2000 atoms Performance: 8.849 ns/day, 2.712 hours/ns, 102.423 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5428 | 9.5428 | 9.5428 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0733 | 0.0733 | 0.0733 | 0.0 | 0.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.09333 | 0.09333 | 0.09333 | 0.0 | 0.96 Other | | 0.05394 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264848 ave 264848 max 264848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264848 Ave neighs/atom = 132.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754449447229, Press = 0.458663287412185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8603.705 -8603.705 -8690.4354 -8690.4354 335.65544 335.65544 23859.179 23859.179 -1330.1086 -1330.1086 136000 -8603.4688 -8603.4688 -8691.8916 -8691.8916 342.20511 342.20511 23880.977 23880.977 -4751.9356 -4751.9356 Loop time of 10.0331 on 1 procs for 1000 steps with 2000 atoms Performance: 8.612 ns/day, 2.787 hours/ns, 99.670 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8633 | 9.8633 | 9.8633 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034074 | 0.034074 | 0.034074 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 1.22 Other | | 0.01365 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264596 ave 264596 max 264596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264596 Ave neighs/atom = 132.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.746457698532, Press = 0.686119044705406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8603.4688 -8603.4688 -8691.8916 -8691.8916 342.20511 342.20511 23880.977 23880.977 -4751.9356 -4751.9356 137000 -8609.5562 -8609.5562 -8693.1044 -8693.1044 323.34 323.34 23842.383 23842.383 -752.12377 -752.12377 Loop time of 11.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 7.476 ns/day, 3.210 hours/ns, 86.522 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.317 | 11.317 | 11.317 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053818 | 0.053818 | 0.053818 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17266 | 0.17266 | 0.17266 | 0.0 | 1.49 Other | | 0.01379 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264552 ave 264552 max 264552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264552 Ave neighs/atom = 132.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737615696991, Press = 0.655172580665513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8609.5562 -8609.5562 -8693.1044 -8693.1044 323.34 323.34 23842.383 23842.383 -752.12377 -752.12377 138000 -8603.5319 -8603.5319 -8688.9273 -8688.9273 330.48915 330.48915 23863.228 23863.228 19.413422 19.413422 Loop time of 9.42787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.164 ns/day, 2.619 hours/ns, 106.069 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1872 | 9.1872 | 9.1872 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074804 | 0.074804 | 0.074804 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 1.62 Other | | 0.01341 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264616 ave 264616 max 264616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264616 Ave neighs/atom = 132.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.718509566617, Press = -0.0686203741659502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8603.5319 -8603.5319 -8688.9273 -8688.9273 330.48915 330.48915 23863.228 23863.228 19.413422 19.413422 139000 -8604.0883 -8604.0883 -8689.8109 -8689.8109 331.7553 331.7553 23819.544 23819.544 1213.2709 1213.2709 Loop time of 10.0095 on 1 procs for 1000 steps with 2000 atoms Performance: 8.632 ns/day, 2.780 hours/ns, 99.905 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8506 | 9.8506 | 9.8506 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033245 | 0.033245 | 0.033245 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11206 | 0.11206 | 0.11206 | 0.0 | 1.12 Other | | 0.01353 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264442 ave 264442 max 264442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264442 Ave neighs/atom = 132.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724071338778, Press = 0.356914706525129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8604.0883 -8604.0883 -8689.8109 -8689.8109 331.7553 331.7553 23819.544 23819.544 1213.2709 1213.2709 140000 -8606.9596 -8606.9596 -8690.7509 -8690.7509 324.28104 324.28104 23842.858 23842.858 -273.87162 -273.87162 Loop time of 9.22733 on 1 procs for 1000 steps with 2000 atoms Performance: 9.363 ns/day, 2.563 hours/ns, 108.374 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9668 | 8.9668 | 8.9668 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074041 | 0.074041 | 0.074041 | 0.0 | 0.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 1.65 Other | | 0.03381 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264802 ave 264802 max 264802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264802 Ave neighs/atom = 132.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721997404304, Press = -0.0301466285333595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8606.9596 -8606.9596 -8690.7509 -8690.7509 324.28104 324.28104 23842.858 23842.858 -273.87162 -273.87162 141000 -8602.2593 -8602.2593 -8688.3222 -8688.3222 333.07258 333.07258 23851.46 23851.46 -1025.9415 -1025.9415 Loop time of 9.35554 on 1 procs for 1000 steps with 2000 atoms Performance: 9.235 ns/day, 2.599 hours/ns, 106.889 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1756 | 9.1756 | 9.1756 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033242 | 0.033242 | 0.033242 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13294 | 0.13294 | 0.13294 | 0.0 | 1.42 Other | | 0.01371 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264692 ave 264692 max 264692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264692 Ave neighs/atom = 132.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.703915937465, Press = -0.163954180199784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8602.2593 -8602.2593 -8688.3222 -8688.3222 333.07258 333.07258 23851.46 23851.46 -1025.9415 -1025.9415 142000 -8606.1082 -8606.1082 -8690.2448 -8690.2448 325.61732 325.61732 23853.336 23853.336 -638.86707 -638.86707 Loop time of 9.14001 on 1 procs for 1000 steps with 2000 atoms Performance: 9.453 ns/day, 2.539 hours/ns, 109.409 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9392 | 8.9392 | 8.9392 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053451 | 0.053451 | 0.053451 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13366 | 0.13366 | 0.13366 | 0.0 | 1.46 Other | | 0.01368 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264730 ave 264730 max 264730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264730 Ave neighs/atom = 132.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691591691002, Press = 0.708555438796054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8606.1082 -8606.1082 -8690.2448 -8690.2448 325.61732 325.61732 23853.336 23853.336 -638.86707 -638.86707 143000 -8605.7313 -8605.7313 -8691.1084 -8691.1084 330.41832 330.41832 23882.366 23882.366 -1260.3238 -1260.3238 Loop time of 9.40179 on 1 procs for 1000 steps with 2000 atoms Performance: 9.190 ns/day, 2.612 hours/ns, 106.363 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1976 | 9.1976 | 9.1976 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034923 | 0.034923 | 0.034923 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 1.65 Other | | 0.01431 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264622 ave 264622 max 264622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264622 Ave neighs/atom = 132.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.694871199862, Press = 0.245224006105567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8605.7313 -8605.7313 -8691.1084 -8691.1084 330.41832 330.41832 23882.366 23882.366 -1260.3238 -1260.3238 144000 -8603.6106 -8603.6106 -8690.4454 -8690.4454 336.05974 336.05974 23834.543 23834.543 1058.3593 1058.3593 Loop time of 9.09656 on 1 procs for 1000 steps with 2000 atoms Performance: 9.498 ns/day, 2.527 hours/ns, 109.932 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8372 | 8.8372 | 8.8372 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075517 | 0.075517 | 0.075517 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13514 | 0.13514 | 0.13514 | 0.0 | 1.49 Other | | 0.04871 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264424 ave 264424 max 264424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264424 Ave neighs/atom = 132.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.700872226898, Press = 0.529558174981072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8603.6106 -8603.6106 -8690.4454 -8690.4454 336.05974 336.05974 23834.543 23834.543 1058.3593 1058.3593 145000 -8600.44 -8600.44 -8688.1625 -8688.1625 339.495 339.495 23746.136 23746.136 8608.6858 8608.6858 Loop time of 11.8758 on 1 procs for 1000 steps with 2000 atoms Performance: 7.275 ns/day, 3.299 hours/ns, 84.205 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096329 | 0.096329 | 0.096329 | 0.0 | 0.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19439 | 0.19439 | 0.19439 | 0.0 | 1.64 Other | | 0.01441 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264856 ave 264856 max 264856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264856 Ave neighs/atom = 132.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709983031828, Press = 0.110328688594435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8600.44 -8600.44 -8688.1625 -8688.1625 339.495 339.495 23746.136 23746.136 8608.6858 8608.6858 146000 -8605.3096 -8605.3096 -8690.8895 -8690.8895 331.20303 331.20303 23804.935 23804.935 2436.7853 2436.7853 Loop time of 12.1364 on 1 procs for 1000 steps with 2000 atoms Performance: 7.119 ns/day, 3.371 hours/ns, 82.397 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.869 | 11.869 | 11.869 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056004 | 0.056004 | 0.056004 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19598 | 0.19598 | 0.19598 | 0.0 | 1.61 Other | | 0.01494 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265586 ave 265586 max 265586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265586 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.727349293881, Press = -0.355052763527957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8605.3096 -8605.3096 -8690.8895 -8690.8895 331.20303 331.20303 23804.935 23804.935 2436.7853 2436.7853 147000 -8601.8411 -8601.8411 -8688.2878 -8688.2878 334.55777 334.55777 23820.303 23820.303 1244.8084 1244.8084 Loop time of 12.0094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.268 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.703 | 11.703 | 11.703 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076096 | 0.076096 | 0.076096 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19524 | 0.19524 | 0.19524 | 0.0 | 1.63 Other | | 0.03474 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265264 ave 265264 max 265264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265264 Ave neighs/atom = 132.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75320525121, Press = 0.56289541101111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8601.8411 -8601.8411 -8688.2878 -8688.2878 334.55777 334.55777 23820.303 23820.303 1244.8084 1244.8084 148000 -8602.6261 -8602.6261 -8687.6514 -8687.6514 329.05689 329.05689 23852.257 23852.257 -1691.3005 -1691.3005 Loop time of 11.9457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.233 ns/day, 3.318 hours/ns, 83.712 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.589 | 11.589 | 11.589 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036093 | 0.036093 | 0.036093 | 0.0 | 0.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.19517 | 0.19517 | 0.19517 | 0.0 | 1.63 Other | | 0.125 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264894 ave 264894 max 264894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264894 Ave neighs/atom = 132.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.761844174512, Press = 0.908119000591594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8602.6261 -8602.6261 -8687.6514 -8687.6514 329.05689 329.05689 23852.257 23852.257 -1691.3005 -1691.3005 149000 -8605.4091 -8605.4091 -8688.9835 -8688.9835 323.44138 323.44138 23858.39 23858.39 -361.42624 -361.42624 Loop time of 11.8324 on 1 procs for 1000 steps with 2000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.514 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.561 | 11.561 | 11.561 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094923 | 0.094923 | 0.094923 | 0.0 | 0.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 1.37 Other | | 0.01463 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264572 ave 264572 max 264572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264572 Ave neighs/atom = 132.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755121401813, Press = 0.302329998938666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8605.4091 -8605.4091 -8688.9835 -8688.9835 323.44138 323.44138 23858.39 23858.39 -361.42624 -361.42624 150000 -8606.2037 -8606.2037 -8692.3313 -8692.3313 333.32282 333.32282 23852.739 23852.739 -1841.4668 -1841.4668 Loop time of 12.0034 on 1 procs for 1000 steps with 2000 atoms Performance: 7.198 ns/day, 3.334 hours/ns, 83.310 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.712 | 11.712 | 11.712 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0958 | 0.0958 | 0.0958 | 0.0 | 0.80 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18063 | 0.18063 | 0.18063 | 0.0 | 1.50 Other | | 0.01535 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264374 ave 264374 max 264374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264374 Ave neighs/atom = 132.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751741021888, Press = 0.111462148215382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8606.2037 -8606.2037 -8692.3313 -8692.3313 333.32282 333.32282 23852.739 23852.739 -1841.4668 -1841.4668 151000 -8603.8485 -8603.8485 -8689.6577 -8689.6577 332.09067 332.09067 23859.202 23859.202 -1586.6862 -1586.6862 Loop time of 12.1128 on 1 procs for 1000 steps with 2000 atoms Performance: 7.133 ns/day, 3.365 hours/ns, 82.557 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056568 | 0.056568 | 0.056568 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15677 | 0.15677 | 0.15677 | 0.0 | 1.29 Other | | 0.04177 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264640 ave 264640 max 264640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264640 Ave neighs/atom = 132.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.734408780704, Press = 0.729894675764882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8603.8485 -8603.8485 -8689.6577 -8689.6577 332.09067 332.09067 23859.202 23859.202 -1586.6862 -1586.6862 152000 -8605.4554 -8605.4554 -8691.372 -8691.372 332.50618 332.50618 23877.241 23877.241 -1827.708 -1827.708 Loop time of 11.8105 on 1 procs for 1000 steps with 2000 atoms Performance: 7.316 ns/day, 3.281 hours/ns, 84.670 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.617 | 11.617 | 11.617 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054971 | 0.054971 | 0.054971 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 1.05 Other | | 0.01462 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264520 ave 264520 max 264520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264520 Ave neighs/atom = 132.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731527720051, Press = 0.573537118065397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8605.4554 -8605.4554 -8691.372 -8691.372 332.50618 332.50618 23877.241 23877.241 -1827.708 -1827.708 153000 -8602.2098 -8602.2098 -8689.3263 -8689.3263 337.15005 337.15005 23811.347 23811.347 1923.9191 1923.9191 Loop time of 11.8636 on 1 procs for 1000 steps with 2000 atoms Performance: 7.283 ns/day, 3.295 hours/ns, 84.291 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.574 | 11.574 | 11.574 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076488 | 0.076488 | 0.076488 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17778 | 0.17778 | 0.17778 | 0.0 | 1.50 Other | | 0.03483 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264496 ave 264496 max 264496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264496 Ave neighs/atom = 132.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.733427805037, Press = 0.571501274969839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8602.2098 -8602.2098 -8689.3263 -8689.3263 337.15005 337.15005 23811.347 23811.347 1923.9191 1923.9191 154000 -8605.516 -8605.516 -8690.4183 -8690.4183 328.58079 328.58079 23864.673 23864.673 -1204.7031 -1204.7031 Loop time of 11.8742 on 1 procs for 1000 steps with 2000 atoms Performance: 7.276 ns/day, 3.298 hours/ns, 84.216 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.618 | 11.618 | 11.618 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055702 | 0.055702 | 0.055702 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16503 | 0.16503 | 0.16503 | 0.0 | 1.39 Other | | 0.03504 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264996 ave 264996 max 264996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264996 Ave neighs/atom = 132.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752437208092, Press = 0.651930947623869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8605.516 -8605.516 -8690.4183 -8690.4183 328.58079 328.58079 23864.673 23864.673 -1204.7031 -1204.7031 155000 -8599.0748 -8599.0748 -8687.092 -8687.092 340.63594 340.63594 23814.369 23814.369 4701.5055 4701.5055 Loop time of 11.8049 on 1 procs for 1000 steps with 2000 atoms Performance: 7.319 ns/day, 3.279 hours/ns, 84.711 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095014 | 0.095014 | 0.095014 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2147 | 0.2147 | 0.2147 | 0.0 | 1.82 Other | | 0.03433 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264366 ave 264366 max 264366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264366 Ave neighs/atom = 132.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.771368761052, Press = -0.028461136791649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8599.0748 -8599.0748 -8687.092 -8687.092 340.63594 340.63594 23814.369 23814.369 4701.5055 4701.5055 156000 -8602.2685 -8602.2685 -8689.3662 -8689.3662 337.07717 337.07717 23866.776 23866.776 -2859.1133 -2859.1133 Loop time of 12.0301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.182 ns/day, 3.342 hours/ns, 83.125 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.785 | 11.785 | 11.785 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05649 | 0.05649 | 0.05649 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17448 | 0.17448 | 0.17448 | 0.0 | 1.45 Other | | 0.0145 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264896 ave 264896 max 264896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264896 Ave neighs/atom = 132.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.776395976545, Press = 0.0137595912095428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8602.2685 -8602.2685 -8689.3662 -8689.3662 337.07717 337.07717 23866.776 23866.776 -2859.1133 -2859.1133 157000 -8606.3058 -8606.3058 -8691.5312 -8691.5312 329.83118 329.83118 23820.744 23820.744 1250.9364 1250.9364 Loop time of 12.1049 on 1 procs for 1000 steps with 2000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.611 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.817 | 11.817 | 11.817 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096809 | 0.096809 | 0.096809 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17651 | 0.17651 | 0.17651 | 0.0 | 1.46 Other | | 0.01496 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264448 ave 264448 max 264448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264448 Ave neighs/atom = 132.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76388332056, Press = 0.316117143217708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8606.3058 -8606.3058 -8691.5312 -8691.5312 329.83118 329.83118 23820.744 23820.744 1250.9364 1250.9364 158000 -8604.1893 -8604.1893 -8691.1247 -8691.1247 336.44902 336.44902 23829.998 23829.998 1083.1614 1083.1614 Loop time of 11.8533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.289 ns/day, 3.293 hours/ns, 84.364 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.549 | 11.549 | 11.549 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075357 | 0.075357 | 0.075357 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19432 | 0.19432 | 0.19432 | 0.0 | 1.64 Other | | 0.03464 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264678 ave 264678 max 264678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264678 Ave neighs/atom = 132.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758466371451, Press = 0.396430169563522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8604.1893 -8604.1893 -8691.1247 -8691.1247 336.44902 336.44902 23829.998 23829.998 1083.1614 1083.1614 159000 -8601.091 -8601.091 -8687.9909 -8687.9909 336.31162 336.31162 23850.836 23850.836 -723.04457 -723.04457 Loop time of 11.6186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.436 ns/day, 3.227 hours/ns, 86.069 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074826 | 0.074826 | 0.074826 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20219 | 0.20219 | 0.20219 | 0.0 | 1.74 Other | | 0.03424 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264890 ave 264890 max 264890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264890 Ave neighs/atom = 132.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.743083783324, Press = 0.00413506516000749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8601.091 -8601.091 -8687.9909 -8687.9909 336.31162 336.31162 23850.836 23850.836 -723.04457 -723.04457 160000 -8605.4189 -8605.4189 -8689.896 -8689.896 326.9352 326.9352 23832.347 23832.347 -1523.7628 -1523.7628 Loop time of 11.8156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.634 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07468 | 0.07468 | 0.07468 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25446 | 0.25446 | 0.25446 | 0.0 | 2.15 Other | | 0.04415 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264600 ave 264600 max 264600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264600 Ave neighs/atom = 132.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75134915467, Press = 0.129431508274981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8605.4189 -8605.4189 -8689.896 -8689.896 326.9352 326.9352 23832.347 23832.347 -1523.7628 -1523.7628 161000 -8603.8753 -8603.8753 -8690.4765 -8690.4765 335.15566 335.15566 23845.072 23845.072 -1549.5041 -1549.5041 Loop time of 11.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 7.313 ns/day, 3.282 hours/ns, 84.646 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.481 | 11.481 | 11.481 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074645 | 0.074645 | 0.074645 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 1.73 Other | | 0.05429 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4772 ave 4772 max 4772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264630 ave 264630 max 264630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264630 Ave neighs/atom = 132.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775073583105, Press = -0.312048342621862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8603.8753 -8603.8753 -8690.4765 -8690.4765 335.15566 335.15566 23845.072 23845.072 -1549.5041 -1549.5041 162000 -8600.3409 -8600.3409 -8686.22 -8686.22 332.36086 332.36086 23897.603 23897.603 -3656.6946 -3656.6946 Loop time of 12.2695 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.503 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.016 | 12.016 | 12.016 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076877 | 0.076877 | 0.076877 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 1.14 Other | | 0.03705 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264686 ave 264686 max 264686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264686 Ave neighs/atom = 132.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785596039158, Press = 0.0321660904792015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8600.3409 -8600.3409 -8686.22 -8686.22 332.36086 332.36086 23897.603 23897.603 -3656.6946 -3656.6946 163000 -8603.8796 -8603.8796 -8688.416 -8688.416 327.16476 327.16476 23843.744 23843.744 247.89068 247.89068 Loop time of 11.7511 on 1 procs for 1000 steps with 2000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.098 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.445 | 11.445 | 11.445 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035072 | 0.035072 | 0.035072 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25565 | 0.25565 | 0.25565 | 0.0 | 2.18 Other | | 0.01549 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264026 ave 264026 max 264026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264026 Ave neighs/atom = 132.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.781913618074, Press = 0.377216026899144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8603.8796 -8603.8796 -8688.416 -8688.416 327.16476 327.16476 23843.744 23843.744 247.89068 247.89068 164000 -8606.6526 -8606.6526 -8690.6893 -8690.6893 325.23059 325.23059 23871.128 23871.128 -2065.1263 -2065.1263 Loop time of 11.7542 on 1 procs for 1000 steps with 2000 atoms Performance: 7.351 ns/day, 3.265 hours/ns, 85.076 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055027 | 0.055027 | 0.055027 | 0.0 | 0.47 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.094127 | 0.094127 | 0.094127 | 0.0 | 0.80 Other | | 0.03432 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264378 ave 264378 max 264378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264378 Ave neighs/atom = 132.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774257661016, Press = -0.281062148814971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8606.6526 -8606.6526 -8690.6893 -8690.6893 325.23059 325.23059 23871.128 23871.128 -2065.1263 -2065.1263 165000 -8602.9795 -8602.9795 -8687.347 -8687.347 326.5111 326.5111 23888.543 23888.543 -2723.0725 -2723.0725 Loop time of 11.8071 on 1 procs for 1000 steps with 2000 atoms Performance: 7.318 ns/day, 3.280 hours/ns, 84.695 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.522 | 11.522 | 11.522 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055296 | 0.055296 | 0.055296 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19457 | 0.19457 | 0.19457 | 0.0 | 1.65 Other | | 0.03512 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264376 ave 264376 max 264376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264376 Ave neighs/atom = 132.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772547049737, Press = 0.446849023425211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8602.9795 -8602.9795 -8687.347 -8687.347 326.5111 326.5111 23888.543 23888.543 -2723.0725 -2723.0725 166000 -8605.5189 -8605.5189 -8690.6017 -8690.6017 329.27897 329.27897 23838.237 23838.237 -200.79811 -200.79811 Loop time of 11.6831 on 1 procs for 1000 steps with 2000 atoms Performance: 7.395 ns/day, 3.245 hours/ns, 85.594 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055535 | 0.055535 | 0.055535 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 1.83 Other | | 0.01462 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264370 ave 264370 max 264370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264370 Ave neighs/atom = 132.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786983616706, Press = 0.385539735643952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8605.5189 -8605.5189 -8690.6017 -8690.6017 329.27897 329.27897 23838.237 23838.237 -200.79811 -200.79811 167000 -8600.0641 -8600.0641 -8688.5848 -8688.5848 342.58418 342.58418 23839.256 23839.256 1288.4502 1288.4502 Loop time of 11.704 on 1 procs for 1000 steps with 2000 atoms Performance: 7.382 ns/day, 3.251 hours/ns, 85.441 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074554 | 0.074554 | 0.074554 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 1.32 Other | | 0.01423 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264732 ave 264732 max 264732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264732 Ave neighs/atom = 132.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798315876103, Press = 0.130849514493948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8600.0641 -8600.0641 -8688.5848 -8688.5848 342.58418 342.58418 23839.256 23839.256 1288.4502 1288.4502 168000 -8605.3851 -8605.3851 -8691.5612 -8691.5612 333.51027 333.51027 23795.946 23795.946 3045.6548 3045.6548 Loop time of 11.6093 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.137 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.347 | 11.347 | 11.347 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054715 | 0.054715 | 0.054715 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19349 | 0.19349 | 0.19349 | 0.0 | 1.67 Other | | 0.01414 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264816 ave 264816 max 264816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264816 Ave neighs/atom = 132.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.806345368969, Press = 0.262117403724145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8605.3851 -8605.3851 -8691.5612 -8691.5612 333.51027 333.51027 23795.946 23795.946 3045.6548 3045.6548 169000 -8603.1605 -8603.1605 -8688.9261 -8688.9261 331.92158 331.92158 23856.206 23856.206 -9.1434353 -9.1434353 Loop time of 11.6852 on 1 procs for 1000 steps with 2000 atoms Performance: 7.394 ns/day, 3.246 hours/ns, 85.579 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09466 | 0.09466 | 0.09466 | 0.0 | 0.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13219 | 0.13219 | 0.13219 | 0.0 | 1.13 Other | | 0.01427 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264766 ave 264766 max 264766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264766 Ave neighs/atom = 132.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.817554839644, Press = 0.018414092675942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8603.1605 -8603.1605 -8688.9261 -8688.9261 331.92158 331.92158 23856.206 23856.206 -9.1434353 -9.1434353 170000 -8598.8866 -8598.8866 -8688.3723 -8688.3723 346.31881 346.31881 23840.853 23840.853 438.50599 438.50599 Loop time of 11.762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.346 ns/day, 3.267 hours/ns, 85.020 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10499 | 0.10499 | 0.10499 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25597 | 0.25597 | 0.25597 | 0.0 | 2.18 Other | | 0.01448 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264720 ave 264720 max 264720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264720 Ave neighs/atom = 132.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.823316033203, Press = 0.508683781017796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8598.8866 -8598.8866 -8688.3723 -8688.3723 346.31881 346.31881 23840.853 23840.853 438.50599 438.50599 171000 -8604.9536 -8604.9536 -8691.0082 -8691.0082 333.04035 333.04035 23812.124 23812.124 3305.1084 3305.1084 Loop time of 11.7407 on 1 procs for 1000 steps with 2000 atoms Performance: 7.359 ns/day, 3.261 hours/ns, 85.174 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074539 | 0.074539 | 0.074539 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21413 | 0.21413 | 0.21413 | 0.0 | 1.82 Other | | 0.01403 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264698 ave 264698 max 264698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264698 Ave neighs/atom = 132.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.839127170165, Press = -0.137578531603789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8604.9536 -8604.9536 -8691.0082 -8691.0082 333.04035 333.04035 23812.124 23812.124 3305.1084 3305.1084 172000 -8607.3401 -8607.3401 -8691.6544 -8691.6544 326.30502 326.30502 23807.49 23807.49 1383.6167 1383.6167 Loop time of 11.7778 on 1 procs for 1000 steps with 2000 atoms Performance: 7.336 ns/day, 3.272 hours/ns, 84.906 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076647 | 0.076647 | 0.076647 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1374 | 0.1374 | 0.1374 | 0.0 | 1.17 Other | | 0.03498 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264936 ave 264936 max 264936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264936 Ave neighs/atom = 132.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845666005799, Press = 0.347195251572982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8607.3401 -8607.3401 -8691.6544 -8691.6544 326.30502 326.30502 23807.49 23807.49 1383.6167 1383.6167 173000 -8603.1085 -8603.1085 -8689.6614 -8689.6614 334.96874 334.96874 23851.061 23851.061 1140.9562 1140.9562 Loop time of 8.94032 on 1 procs for 1000 steps with 2000 atoms Performance: 9.664 ns/day, 2.483 hours/ns, 111.853 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.745 | 8.745 | 8.745 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035197 | 0.035197 | 0.035197 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14584 | 0.14584 | 0.14584 | 0.0 | 1.63 Other | | 0.01425 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265158 ave 265158 max 265158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265158 Ave neighs/atom = 132.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838493453395, Press = 0.106762389623702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8603.1085 -8603.1085 -8689.6614 -8689.6614 334.96874 334.96874 23851.061 23851.061 1140.9562 1140.9562 174000 -8604.971 -8604.971 -8691.1584 -8691.1584 333.55384 333.55384 23851.713 23851.713 -351.39586 -351.39586 Loop time of 9.02368 on 1 procs for 1000 steps with 2000 atoms Performance: 9.575 ns/day, 2.507 hours/ns, 110.820 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7991 | 8.7991 | 8.7991 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075238 | 0.075238 | 0.075238 | 0.0 | 0.83 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11481 | 0.11481 | 0.11481 | 0.0 | 1.27 Other | | 0.0345 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264660 ave 264660 max 264660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264660 Ave neighs/atom = 132.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821366571257, Press = -0.160131269015536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8604.971 -8604.971 -8691.1584 -8691.1584 333.55384 333.55384 23851.713 23851.713 -351.39586 -351.39586 175000 -8601.7248 -8601.7248 -8687.9156 -8687.9156 333.56752 333.56752 23828.006 23828.006 2800.834 2800.834 Loop time of 9.45508 on 1 procs for 1000 steps with 2000 atoms Performance: 9.138 ns/day, 2.626 hours/ns, 105.763 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2627 | 9.2627 | 9.2627 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033792 | 0.033792 | 0.033792 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12435 | 0.12435 | 0.12435 | 0.0 | 1.32 Other | | 0.03425 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264700 ave 264700 max 264700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264700 Ave neighs/atom = 132.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808522178243, Press = 0.106299538839381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8601.7248 -8601.7248 -8687.9156 -8687.9156 333.56752 333.56752 23828.006 23828.006 2800.834 2800.834 176000 -8603.9398 -8603.9398 -8689.8687 -8689.8687 332.55359 332.55359 23869.791 23869.791 -1486.3267 -1486.3267 Loop time of 8.80128 on 1 procs for 1000 steps with 2000 atoms Performance: 9.817 ns/day, 2.445 hours/ns, 113.620 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5997 | 8.5997 | 8.5997 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054532 | 0.054532 | 0.054532 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11303 | 0.11303 | 0.11303 | 0.0 | 1.28 Other | | 0.03401 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264820 ave 264820 max 264820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264820 Ave neighs/atom = 132.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80923943125, Press = -0.605359903266021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8603.9398 -8603.9398 -8689.8687 -8689.8687 332.55359 332.55359 23869.791 23869.791 -1486.3267 -1486.3267 177000 -8604.5273 -8604.5273 -8688.7069 -8688.7069 325.78356 325.78356 23845.25 23845.25 -402.8621 -402.8621 Loop time of 9.72579 on 1 procs for 1000 steps with 2000 atoms Performance: 8.884 ns/day, 2.702 hours/ns, 102.819 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4219 | 9.4219 | 9.4219 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 1.40 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.15331 | 0.15331 | 0.15331 | 0.0 | 1.58 Other | | 0.01468 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264332 ave 264332 max 264332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264332 Ave neighs/atom = 132.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820829012382, Press = 0.360309137094757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8604.5273 -8604.5273 -8688.7069 -8688.7069 325.78356 325.78356 23845.25 23845.25 -402.8621 -402.8621 178000 -8599.6444 -8599.6444 -8687.9725 -8687.9725 341.83882 341.83882 23861.637 23861.637 195.74418 195.74418 Loop time of 8.53817 on 1 procs for 1000 steps with 2000 atoms Performance: 10.119 ns/day, 2.372 hours/ns, 117.121 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3344 | 8.3344 | 8.3344 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055185 | 0.055185 | 0.055185 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13417 | 0.13417 | 0.13417 | 0.0 | 1.57 Other | | 0.0144 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264658 ave 264658 max 264658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264658 Ave neighs/atom = 132.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812552223741, Press = 0.471124479674853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8599.6444 -8599.6444 -8687.9725 -8687.9725 341.83882 341.83882 23861.637 23861.637 195.74418 195.74418 179000 -8605.1153 -8605.1153 -8690.374 -8690.374 329.9599 329.9599 23782.715 23782.715 5786.6342 5786.6342 Loop time of 8.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 10.443 ns/day, 2.298 hours/ns, 120.866 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0893 | 8.0893 | 8.0893 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055143 | 0.055143 | 0.055143 | 0.0 | 0.67 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1143 | 0.1143 | 0.1143 | 0.0 | 1.38 Other | | 0.01481 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264548 ave 264548 max 264548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264548 Ave neighs/atom = 132.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824562147694, Press = 0.625685590020026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8605.1153 -8605.1153 -8690.374 -8690.374 329.9599 329.9599 23782.715 23782.715 5786.6342 5786.6342 180000 -8603.8278 -8603.8278 -8688.5938 -8688.5938 328.05297 328.05297 23876.137 23876.137 -2529.6617 -2529.6617 Loop time of 7.44309 on 1 procs for 1000 steps with 2000 atoms Performance: 11.608 ns/day, 2.068 hours/ns, 134.353 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2788 | 7.2788 | 7.2788 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03479 | 0.03479 | 0.03479 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11505 | 0.11505 | 0.11505 | 0.0 | 1.55 Other | | 0.01445 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265180 ave 265180 max 265180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265180 Ave neighs/atom = 132.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842448754361, Press = 0.377694005026261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8603.8278 -8603.8278 -8688.5938 -8688.5938 328.05297 328.05297 23876.137 23876.137 -2529.6617 -2529.6617 181000 -8601.133 -8601.133 -8688.9113 -8688.9113 339.71101 339.71101 23862.882 23862.882 -1433.841 -1433.841 Loop time of 8.66575 on 1 procs for 1000 steps with 2000 atoms Performance: 9.970 ns/day, 2.407 hours/ns, 115.397 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4807 | 8.4807 | 8.4807 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035924 | 0.035924 | 0.035924 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13448 | 0.13448 | 0.13448 | 0.0 | 1.55 Other | | 0.01462 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264536 ave 264536 max 264536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264536 Ave neighs/atom = 132.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847700691384, Press = 0.432031954817957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8601.133 -8601.133 -8688.9113 -8688.9113 339.71101 339.71101 23862.882 23862.882 -1433.841 -1433.841 182000 -8603.3076 -8603.3076 -8690.2063 -8690.2063 336.30694 336.30694 23867.849 23867.849 -1688.4139 -1688.4139 Loop time of 10.2298 on 1 procs for 1000 steps with 2000 atoms Performance: 8.446 ns/day, 2.842 hours/ns, 97.754 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.066 | 10.066 | 10.066 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034746 | 0.034746 | 0.034746 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11461 | 0.11461 | 0.11461 | 0.0 | 1.12 Other | | 0.01469 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264592 ave 264592 max 264592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264592 Ave neighs/atom = 132.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871597849529, Press = 0.465860850860918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8603.3076 -8603.3076 -8690.2063 -8690.2063 336.30694 336.30694 23867.849 23867.849 -1688.4139 -1688.4139 183000 -8603.0941 -8603.0941 -8686.5567 -8686.5567 323.00901 323.00901 23866.157 23866.157 -820.63343 -820.63343 Loop time of 9.94747 on 1 procs for 1000 steps with 2000 atoms Performance: 8.686 ns/day, 2.763 hours/ns, 100.528 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6717 | 9.6717 | 9.6717 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075117 | 0.075117 | 0.075117 | 0.0 | 0.76 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16564 | 0.16564 | 0.16564 | 0.0 | 1.67 Other | | 0.03498 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264622 ave 264622 max 264622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264622 Ave neighs/atom = 132.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874594491118, Press = 0.375530972079404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8603.0941 -8603.0941 -8686.5567 -8686.5567 323.00901 323.00901 23866.157 23866.157 -820.63343 -820.63343 184000 -8606.6938 -8606.6938 -8690.8741 -8690.8741 325.78661 325.78661 23841.858 23841.858 -753.39455 -753.39455 Loop time of 9.82055 on 1 procs for 1000 steps with 2000 atoms Performance: 8.798 ns/day, 2.728 hours/ns, 101.827 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.596 | 9.596 | 9.596 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054754 | 0.054754 | 0.054754 | 0.0 | 0.56 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.15529 | 0.15529 | 0.15529 | 0.0 | 1.58 Other | | 0.01447 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264470 ave 264470 max 264470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264470 Ave neighs/atom = 132.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887849078831, Press = 0.442463497605714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8606.6938 -8606.6938 -8690.8741 -8690.8741 325.78661 325.78661 23841.858 23841.858 -753.39455 -753.39455 185000 -8602.5509 -8602.5509 -8690.0892 -8690.0892 338.78243 338.78243 23789.929 23789.929 5914.7401 5914.7401 Loop time of 9.15817 on 1 procs for 1000 steps with 2000 atoms Performance: 9.434 ns/day, 2.544 hours/ns, 109.192 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8854 | 8.8854 | 8.8854 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034657 | 0.034657 | 0.034657 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20346 | 0.20346 | 0.20346 | 0.0 | 2.22 Other | | 0.03459 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264738 ave 264738 max 264738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264738 Ave neighs/atom = 132.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881868461302, Press = -0.215214007012211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8602.5509 -8602.5509 -8690.0892 -8690.0892 338.78243 338.78243 23789.929 23789.929 5914.7401 5914.7401 186000 -8605.4284 -8605.4284 -8690.4955 -8690.4955 329.21865 329.21865 23840.491 23840.491 -166.66499 -166.66499 Loop time of 8.21305 on 1 procs for 1000 steps with 2000 atoms Performance: 10.520 ns/day, 2.281 hours/ns, 121.758 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9889 | 7.9889 | 7.9889 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17337 | 0.17337 | 0.17337 | 0.0 | 2.11 Other | | 0.01468 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265158 ave 265158 max 265158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265158 Ave neighs/atom = 132.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.868000722282, Press = -0.16347301896808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8605.4284 -8605.4284 -8690.4955 -8690.4955 329.21865 329.21865 23840.491 23840.491 -166.66499 -166.66499 187000 -8603.0748 -8603.0748 -8689.2127 -8689.2127 333.36265 333.36265 23886.705 23886.705 -4015.0634 -4015.0634 Loop time of 7.96443 on 1 procs for 1000 steps with 2000 atoms Performance: 10.848 ns/day, 2.212 hours/ns, 125.558 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7807 | 7.7807 | 7.7807 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055138 | 0.055138 | 0.055138 | 0.0 | 0.69 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.11392 | 0.11392 | 0.11392 | 0.0 | 1.43 Other | | 0.01461 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264688 ave 264688 max 264688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264688 Ave neighs/atom = 132.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867666151022, Press = -0.0723126532774312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8603.0748 -8603.0748 -8689.2127 -8689.2127 333.36265 333.36265 23886.705 23886.705 -4015.0634 -4015.0634 188000 -8600.777 -8600.777 -8687.8868 -8687.8868 337.12397 337.12397 23891.36 23891.36 -1637.2395 -1637.2395 Loop time of 7.7935 on 1 procs for 1000 steps with 2000 atoms Performance: 11.086 ns/day, 2.165 hours/ns, 128.312 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5891 | 7.5891 | 7.5891 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055449 | 0.055449 | 0.055449 | 0.0 | 0.71 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.13425 | 0.13425 | 0.13425 | 0.0 | 1.72 Other | | 0.01466 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264134 ave 264134 max 264134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264134 Ave neighs/atom = 132.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867802089671, Press = 0.662932399299416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8600.777 -8600.777 -8687.8868 -8687.8868 337.12397 337.12397 23891.36 23891.36 -1637.2395 -1637.2395 189000 -8604.7476 -8604.7476 -8689.6509 -8689.6509 328.58464 328.58464 23841.783 23841.783 -361.97004 -361.97004 Loop time of 8.58852 on 1 procs for 1000 steps with 2000 atoms Performance: 10.060 ns/day, 2.386 hours/ns, 116.434 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.419 | 8.419 | 8.419 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040758 | 0.040758 | 0.040758 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11444 | 0.11444 | 0.11444 | 0.0 | 1.33 Other | | 0.01432 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264248 ave 264248 max 264248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264248 Ave neighs/atom = 132.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873086780822, Press = 0.64921464802506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8604.7476 -8604.7476 -8689.6509 -8689.6509 328.58464 328.58464 23841.783 23841.783 -361.97004 -361.97004 190000 -8599.3524 -8599.3524 -8687.1494 -8687.1494 339.78355 339.78355 23870.894 23870.894 -1830.7285 -1830.7285 Loop time of 9.43282 on 1 procs for 1000 steps with 2000 atoms Performance: 9.160 ns/day, 2.620 hours/ns, 106.013 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1291 | 9.1291 | 9.1291 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05491 | 0.05491 | 0.05491 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2142 | 0.2142 | 0.2142 | 0.0 | 2.27 Other | | 0.0346 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264874 ave 264874 max 264874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264874 Ave neighs/atom = 132.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885955316995, Press = 0.0387938681351733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8599.3524 -8599.3524 -8687.1494 -8687.1494 339.78355 339.78355 23870.894 23870.894 -1830.7285 -1830.7285 191000 -8605.8211 -8605.8211 -8690.488 -8690.488 327.66966 327.66966 23868.213 23868.213 -1575.0805 -1575.0805 Loop time of 7.8132 on 1 procs for 1000 steps with 2000 atoms Performance: 11.058 ns/day, 2.170 hours/ns, 127.989 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5497 | 7.5497 | 7.5497 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054837 | 0.054837 | 0.054837 | 0.0 | 0.70 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.174 | 0.174 | 0.174 | 0.0 | 2.23 Other | | 0.03459 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264400 ave 264400 max 264400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264400 Ave neighs/atom = 132.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894815182763, Press = 0.580253122000961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8605.8211 -8605.8211 -8690.488 -8690.488 327.66966 327.66966 23868.213 23868.213 -1575.0805 -1575.0805 192000 -8607.4529 -8607.4529 -8690.9774 -8690.9774 323.24819 323.24819 23846.918 23846.918 -781.99283 -781.99283 Loop time of 7.73341 on 1 procs for 1000 steps with 2000 atoms Performance: 11.172 ns/day, 2.148 hours/ns, 129.309 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5492 | 7.5492 | 7.5492 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034879 | 0.034879 | 0.034879 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13442 | 0.13442 | 0.13442 | 0.0 | 1.74 Other | | 0.01487 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264436 ave 264436 max 264436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264436 Ave neighs/atom = 132.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896221904588, Press = 0.0671977848255963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8607.4529 -8607.4529 -8690.9774 -8690.9774 323.24819 323.24819 23846.918 23846.918 -781.99283 -781.99283 193000 -8605.9828 -8605.9828 -8690.6448 -8690.6448 327.65067 327.65067 23877.841 23877.841 -1051.6663 -1051.6663 Loop time of 8.6851 on 1 procs for 1000 steps with 2000 atoms Performance: 9.948 ns/day, 2.413 hours/ns, 115.140 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4402 | 8.4402 | 8.4402 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055525 | 0.055525 | 0.055525 | 0.0 | 0.64 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1748 | 0.1748 | 0.1748 | 0.0 | 2.01 Other | | 0.01449 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264558 ave 264558 max 264558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264558 Ave neighs/atom = 132.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8927664839, Press = -0.213254589255109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8605.9828 -8605.9828 -8690.6448 -8690.6448 327.65067 327.65067 23877.841 23877.841 -1051.6663 -1051.6663 194000 -8599.9727 -8599.9727 -8687.4293 -8687.4293 338.46602 338.46602 23853.076 23853.076 -58.589396 -58.589396 Loop time of 9.38659 on 1 procs for 1000 steps with 2000 atoms Performance: 9.205 ns/day, 2.607 hours/ns, 106.535 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1406 | 9.1406 | 9.1406 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075216 | 0.075216 | 0.075216 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13587 | 0.13587 | 0.13587 | 0.0 | 1.45 Other | | 0.03485 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264300 ave 264300 max 264300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264300 Ave neighs/atom = 132.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905554848614, Press = 0.625149865100741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8599.9727 -8599.9727 -8687.4293 -8687.4293 338.46602 338.46602 23853.076 23853.076 -58.589396 -58.589396 195000 -8604.3079 -8604.3079 -8688.0691 -8688.0691 324.16442 324.16442 23867.828 23867.828 -394.19411 -394.19411 Loop time of 7.51575 on 1 procs for 1000 steps with 2000 atoms Performance: 11.496 ns/day, 2.088 hours/ns, 133.054 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.307 | 7.307 | 7.307 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15749 | 0.15749 | 0.15749 | 0.0 | 2.10 Other | | 0.01416 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264808 ave 264808 max 264808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264808 Ave neighs/atom = 132.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914844668627, Press = 0.605981229332962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8604.3079 -8604.3079 -8688.0691 -8688.0691 324.16442 324.16442 23867.828 23867.828 -394.19411 -394.19411 196000 -8603.8322 -8603.8322 -8688.9676 -8688.9676 329.4828 329.4828 23803.042 23803.042 3746.2316 3746.2316 Loop time of 8.61245 on 1 procs for 1000 steps with 2000 atoms Performance: 10.032 ns/day, 2.392 hours/ns, 116.111 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3893 | 8.3893 | 8.3893 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055195 | 0.055195 | 0.055195 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 1.78 Other | | 0.01429 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264580 ave 264580 max 264580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264580 Ave neighs/atom = 132.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916106693556, Press = 0.171603864054721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8603.8322 -8603.8322 -8688.9676 -8688.9676 329.4828 329.4828 23803.042 23803.042 3746.2316 3746.2316 197000 -8600.9423 -8600.9423 -8691.2266 -8691.2266 349.40975 349.40975 23859.196 23859.196 -535.22212 -535.22212 Loop time of 7.75138 on 1 procs for 1000 steps with 2000 atoms Performance: 11.146 ns/day, 2.153 hours/ns, 129.009 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5691 | 7.5691 | 7.5691 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054366 | 0.054366 | 0.054366 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11383 | 0.11383 | 0.11383 | 0.0 | 1.47 Other | | 0.01402 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265182 ave 265182 max 265182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265182 Ave neighs/atom = 132.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.930083198346, Press = 0.237784876088633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8600.9423 -8600.9423 -8691.2266 -8691.2266 349.40975 349.40975 23859.196 23859.196 -535.22212 -535.22212 198000 -8606.8105 -8606.8105 -8691.169 -8691.169 326.47601 326.47601 23821.67 23821.67 1524.6161 1524.6161 Loop time of 7.44936 on 1 procs for 1000 steps with 2000 atoms Performance: 11.598 ns/day, 2.069 hours/ns, 134.240 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2466 | 7.2466 | 7.2466 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074686 | 0.074686 | 0.074686 | 0.0 | 1.00 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11409 | 0.11409 | 0.11409 | 0.0 | 1.53 Other | | 0.01399 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264518 ave 264518 max 264518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264518 Ave neighs/atom = 132.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928520686556, Press = 0.697019118005745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8606.8105 -8606.8105 -8691.169 -8691.169 326.47601 326.47601 23821.67 23821.67 1524.6161 1524.6161 199000 -8603.4457 -8603.4457 -8691.2749 -8691.2749 339.90796 339.90796 23813.602 23813.602 505.73466 505.73466 Loop time of 8.0437 on 1 procs for 1000 steps with 2000 atoms Performance: 10.741 ns/day, 2.234 hours/ns, 124.321 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8525 | 7.8525 | 7.8525 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057457 | 0.057457 | 0.057457 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11822 | 0.11822 | 0.11822 | 0.0 | 1.47 Other | | 0.01548 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264932 ave 264932 max 264932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264932 Ave neighs/atom = 132.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920302333084, Press = 0.285241433762885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8603.4457 -8603.4457 -8691.2749 -8691.2749 339.90796 339.90796 23813.602 23813.602 505.73466 505.73466 200000 -8603.6762 -8603.6762 -8689.0053 -8689.0053 330.23271 330.23271 23843.217 23843.217 419.31583 419.31583 Loop time of 7.92575 on 1 procs for 1000 steps with 2000 atoms Performance: 10.901 ns/day, 2.202 hours/ns, 126.171 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7386 | 7.7386 | 7.7386 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036251 | 0.036251 | 0.036251 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.13565 | 0.13565 | 0.13565 | 0.0 | 1.71 Other | | 0.01524 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4772 ave 4772 max 4772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264974 ave 264974 max 264974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264974 Ave neighs/atom = 132.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90322388244, Press = 0.0547310987955346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8603.6762 -8603.6762 -8689.0053 -8689.0053 330.23271 330.23271 23843.217 23843.217 419.31583 419.31583 201000 -8606.3082 -8606.3082 -8690.1158 -8690.1158 324.34434 324.34434 23802.222 23802.222 2040.605 2040.605 Loop time of 8.63308 on 1 procs for 1000 steps with 2000 atoms Performance: 10.008 ns/day, 2.398 hours/ns, 115.834 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4298 | 8.4298 | 8.4298 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036521 | 0.036521 | 0.036521 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 1.76 Other | | 0.01492 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264802 ave 264802 max 264802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264802 Ave neighs/atom = 132.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902805617416, Press = 0.338886949684001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8606.3082 -8606.3082 -8690.1158 -8690.1158 324.34434 324.34434 23802.222 23802.222 2040.605 2040.605 202000 -8602.582 -8602.582 -8688.3652 -8688.3652 331.98965 331.98965 23873.593 23873.593 248.67941 248.67941 Loop time of 9.23729 on 1 procs for 1000 steps with 2000 atoms Performance: 9.353 ns/day, 2.566 hours/ns, 108.257 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0173 | 9.0173 | 9.0173 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036418 | 0.036418 | 0.036418 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 1.81 Other | | 0.01599 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265192 ave 265192 max 265192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265192 Ave neighs/atom = 132.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902818580359, Press = -0.160567054241841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8602.582 -8602.582 -8688.3652 -8688.3652 331.98965 331.98965 23873.593 23873.593 248.67941 248.67941 203000 -8605.0401 -8605.0401 -8690.4243 -8690.4243 330.44569 330.44569 23840.738 23840.738 -1272.237 -1272.237 Loop time of 6.70906 on 1 procs for 1000 steps with 2000 atoms Performance: 12.878 ns/day, 1.864 hours/ns, 149.052 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5552 | 6.5552 | 6.5552 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038567 | 0.038567 | 0.038567 | 0.0 | 0.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.09955 | 0.09955 | 0.09955 | 0.0 | 1.48 Other | | 0.01573 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264578 ave 264578 max 264578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264578 Ave neighs/atom = 132.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903441106265, Press = -0.0131331520943065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8605.0401 -8605.0401 -8690.4243 -8690.4243 330.44569 330.44569 23840.738 23840.738 -1272.237 -1272.237 204000 -8604.983 -8604.983 -8688.9468 -8688.9468 324.94854 324.94854 23806.892 23806.892 3694.5315 3694.5315 Loop time of 7.91465 on 1 procs for 1000 steps with 2000 atoms Performance: 10.916 ns/day, 2.199 hours/ns, 126.348 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7458 | 7.7458 | 7.7458 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056456 | 0.056456 | 0.056456 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.097488 | 0.097488 | 0.097488 | 0.0 | 1.23 Other | | 0.01493 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264598 ave 264598 max 264598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264598 Ave neighs/atom = 132.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886970619361, Press = 0.0549502292916597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8604.983 -8604.983 -8688.9468 -8688.9468 324.94854 324.94854 23806.892 23806.892 3694.5315 3694.5315 205000 -8606.11 -8606.11 -8688.5343 -8688.5343 318.99062 318.99062 23811.267 23811.267 2983.8176 2983.8176 Loop time of 7.27588 on 1 procs for 1000 steps with 2000 atoms Performance: 11.875 ns/day, 2.021 hours/ns, 137.440 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1266 | 7.1266 | 7.1266 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038908 | 0.038908 | 0.038908 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.095726 | 0.095726 | 0.095726 | 0.0 | 1.32 Other | | 0.01463 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265054 ave 265054 max 265054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265054 Ave neighs/atom = 132.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883874219086, Press = -0.415475041946021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8606.11 -8606.11 -8688.5343 -8688.5343 318.99062 318.99062 23811.267 23811.267 2983.8176 2983.8176 206000 -8601.1297 -8601.1297 -8688.8964 -8688.8964 339.66604 339.66604 23843.092 23843.092 -122.30878 -122.30878 Loop time of 7.70168 on 1 procs for 1000 steps with 2000 atoms Performance: 11.218 ns/day, 2.139 hours/ns, 129.842 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4979 | 7.4979 | 7.4979 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035466 | 0.035466 | 0.035466 | 0.0 | 0.46 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 1.77 Other | | 0.03214 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264886 ave 264886 max 264886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264886 Ave neighs/atom = 132.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888829468945, Press = 0.317866029983742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8601.1297 -8601.1297 -8688.8964 -8688.8964 339.66604 339.66604 23843.092 23843.092 -122.30878 -122.30878 207000 -8603.8846 -8603.8846 -8690.0125 -8690.0125 333.3239 333.3239 23846.383 23846.383 -748.56566 -748.56566 Loop time of 8.8663 on 1 procs for 1000 steps with 2000 atoms Performance: 9.745 ns/day, 2.463 hours/ns, 112.787 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7152 | 8.7152 | 8.7152 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.099931 | 0.099931 | 0.099931 | 0.0 | 1.13 Other | | 0.01512 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264648 ave 264648 max 264648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264648 Ave neighs/atom = 132.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891786583891, Press = 0.885943225887337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8603.8846 -8603.8846 -8690.0125 -8690.0125 333.3239 333.3239 23846.383 23846.383 -748.56566 -748.56566 208000 -8603.6465 -8603.6465 -8692.0132 -8692.0132 341.98849 341.98849 23794.171 23794.171 3312.4807 3312.4807 Loop time of 6.53704 on 1 procs for 1000 steps with 2000 atoms Performance: 13.217 ns/day, 1.816 hours/ns, 152.974 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3872 | 6.3872 | 6.3872 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037465 | 0.037465 | 0.037465 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.097976 | 0.097976 | 0.097976 | 0.0 | 1.50 Other | | 0.01441 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264652 ave 264652 max 264652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264652 Ave neighs/atom = 132.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909242458722, Press = -0.180219098618713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8603.6465 -8603.6465 -8692.0132 -8692.0132 341.98849 341.98849 23794.171 23794.171 3312.4807 3312.4807 209000 -8601.5359 -8601.5359 -8688.7195 -8688.7195 337.40937 337.40937 23823.068 23823.068 1384.4516 1384.4516 Loop time of 7.69177 on 1 procs for 1000 steps with 2000 atoms Performance: 11.233 ns/day, 2.137 hours/ns, 130.009 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5201 | 7.5201 | 7.5201 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037165 | 0.037165 | 0.037165 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11966 | 0.11966 | 0.11966 | 0.0 | 1.56 Other | | 0.01484 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265060 ave 265060 max 265060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265060 Ave neighs/atom = 132.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.913219053639, Press = 0.237100076896953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8601.5359 -8601.5359 -8688.7195 -8688.7195 337.40937 337.40937 23823.068 23823.068 1384.4516 1384.4516 210000 -8606.6721 -8606.6721 -8690.1411 -8690.1411 323.03351 323.03351 23871.822 23871.822 -2671.6975 -2671.6975 Loop time of 12.543 on 1 procs for 1000 steps with 2000 atoms Performance: 6.888 ns/day, 3.484 hours/ns, 79.726 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.214 | 12.214 | 12.214 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094585 | 0.094585 | 0.094585 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22135 | 0.22135 | 0.22135 | 0.0 | 1.76 Other | | 0.01352 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264850 ave 264850 max 264850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264850 Ave neighs/atom = 132.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900920495829, Press = 0.193785940745707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8606.6721 -8606.6721 -8690.1411 -8690.1411 323.03351 323.03351 23871.822 23871.822 -2671.6975 -2671.6975 211000 -8604.5285 -8604.5285 -8690.5638 -8690.5638 332.96561 332.96561 23828.818 23828.818 2159.279 2159.279 Loop time of 13.8824 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.033 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.572 | 13.572 | 13.572 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08408 | 0.08408 | 0.08408 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21278 | 0.21278 | 0.21278 | 0.0 | 1.53 Other | | 0.01362 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264502 ave 264502 max 264502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264502 Ave neighs/atom = 132.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898873164698, Press = -0.177081873849068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8604.5285 -8604.5285 -8690.5638 -8690.5638 332.96561 332.96561 23828.818 23828.818 2159.279 2159.279 212000 -8600.7965 -8600.7965 -8687.6576 -8687.6576 336.16164 336.16164 23847.52 23847.52 -129.12825 -129.12825 Loop time of 13.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.199 ns/day, 3.872 hours/ns, 71.744 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.648 | 13.648 | 13.648 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032799 | 0.032799 | 0.032799 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24412 | 0.24412 | 0.24412 | 0.0 | 1.75 Other | | 0.01333 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264634 ave 264634 max 264634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264634 Ave neighs/atom = 132.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886949159797, Press = -0.0236855110447647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8600.7965 -8600.7965 -8687.6576 -8687.6576 336.16164 336.16164 23847.52 23847.52 -129.12825 -129.12825 213000 -8604.4944 -8604.4944 -8690.6362 -8690.6362 333.37749 333.37749 23859.102 23859.102 -2034.6621 -2034.6621 Loop time of 13.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.306 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07341 | 0.07341 | 0.07341 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2223 | 0.2223 | 0.2223 | 0.0 | 1.63 Other | | 0.05338 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264492 ave 264492 max 264492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264492 Ave neighs/atom = 132.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892230579976, Press = -0.14604245330482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8604.4944 -8604.4944 -8690.6362 -8690.6362 333.37749 333.37749 23859.102 23859.102 -2034.6621 -2034.6621 214000 -8600.82 -8600.82 -8687.2135 -8687.2135 334.35169 334.35169 23848.811 23848.811 798.45138 798.45138 Loop time of 15.0231 on 1 procs for 1000 steps with 2000 atoms Performance: 5.751 ns/day, 4.173 hours/ns, 66.564 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.684 | 14.684 | 14.684 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093698 | 0.093698 | 0.093698 | 0.0 | 0.62 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21179 | 0.21179 | 0.21179 | 0.0 | 1.41 Other | | 0.03342 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264674 ave 264674 max 264674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264674 Ave neighs/atom = 132.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910904264302, Press = 0.473669148849485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8600.82 -8600.82 -8687.2135 -8687.2135 334.35169 334.35169 23848.811 23848.811 798.45138 798.45138 215000 -8604.6708 -8604.6708 -8692.4116 -8692.4116 339.56597 339.56597 23851.148 23851.148 670.86363 670.86363 Loop time of 14.6034 on 1 procs for 1000 steps with 2000 atoms Performance: 5.916 ns/day, 4.056 hours/ns, 68.477 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.192 | 14.192 | 14.192 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 1.73 Other | | 0.0135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264760 ave 264760 max 264760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264760 Ave neighs/atom = 132.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921585062809, Press = 0.390633435272525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8604.6708 -8604.6708 -8692.4116 -8692.4116 339.56597 339.56597 23851.148 23851.148 670.86363 670.86363 216000 -8606.8779 -8606.8779 -8691.8819 -8691.8819 328.97426 328.97426 23828.559 23828.559 698.1252 698.1252 Loop time of 14.0717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.140 ns/day, 3.909 hours/ns, 71.065 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.712 | 13.712 | 13.712 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 1.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19181 | 0.19181 | 0.19181 | 0.0 | 1.36 Other | | 0.01413 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264624 ave 264624 max 264624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264624 Ave neighs/atom = 132.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.926216191714, Press = -0.212570291720828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8606.8779 -8606.8779 -8691.8819 -8691.8819 328.97426 328.97426 23828.559 23828.559 698.1252 698.1252 217000 -8600.0102 -8600.0102 -8687.6497 -8687.6497 339.17382 339.17382 23842.21 23842.21 2024.5401 2024.5401 Loop time of 14.6846 on 1 procs for 1000 steps with 2000 atoms Performance: 5.884 ns/day, 4.079 hours/ns, 68.099 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.294 | 14.294 | 14.294 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26301 | 0.26301 | 0.26301 | 0.0 | 1.79 Other | | 0.01363 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264850 ave 264850 max 264850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264850 Ave neighs/atom = 132.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933748104877, Press = -0.232950192685547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8600.0102 -8600.0102 -8687.6497 -8687.6497 339.17382 339.17382 23842.21 23842.21 2024.5401 2024.5401 218000 -8602.3398 -8602.3398 -8688.3224 -8688.3224 332.76165 332.76165 23862.852 23862.852 -792.01067 -792.01067 Loop time of 13.5586 on 1 procs for 1000 steps with 2000 atoms Performance: 6.372 ns/day, 3.766 hours/ns, 73.754 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053476 | 0.053476 | 0.053476 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 1.13 Other | | 0.05351 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264620 ave 264620 max 264620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264620 Ave neighs/atom = 132.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937197576776, Press = 0.0447815541537208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8602.3398 -8602.3398 -8688.3224 -8688.3224 332.76165 332.76165 23862.852 23862.852 -792.01067 -792.01067 219000 -8604.4173 -8604.4173 -8691.3966 -8691.3966 336.61863 336.61863 23838.577 23838.577 2830.6132 2830.6132 Loop time of 13.8338 on 1 procs for 1000 steps with 2000 atoms Performance: 6.246 ns/day, 3.843 hours/ns, 72.287 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19224 | 0.19224 | 0.19224 | 0.0 | 1.39 Other | | 0.03391 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264524 ave 264524 max 264524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264524 Ave neighs/atom = 132.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93662117051, Press = 0.253323652074125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8604.4173 -8604.4173 -8691.3966 -8691.3966 336.61863 336.61863 23838.577 23838.577 2830.6132 2830.6132 220000 -8601.435 -8601.435 -8687.6634 -8687.6634 333.71302 333.71302 23854.467 23854.467 -1049.0778 -1049.0778 Loop time of 14.0436 on 1 procs for 1000 steps with 2000 atoms Performance: 6.152 ns/day, 3.901 hours/ns, 71.207 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.604 | 13.604 | 13.604 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063254 | 0.063254 | 0.063254 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34281 | 0.34281 | 0.34281 | 0.0 | 2.44 Other | | 0.03346 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264758 ave 264758 max 264758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264758 Ave neighs/atom = 132.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94204542377, Press = 0.0719057021697981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8601.435 -8601.435 -8687.6634 -8687.6634 333.71302 333.71302 23854.467 23854.467 -1049.0778 -1049.0778 221000 -8605.59 -8605.59 -8692.0796 -8692.0796 334.7238 334.7238 23843.248 23843.248 -1447.5565 -1447.5565 Loop time of 15.9169 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.421 hours/ns, 62.826 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.578 | 15.578 | 15.578 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093774 | 0.093774 | 0.093774 | 0.0 | 0.59 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21169 | 0.21169 | 0.21169 | 0.0 | 1.33 Other | | 0.03364 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264696 ave 264696 max 264696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264696 Ave neighs/atom = 132.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940591534959, Press = 0.537678121531031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8605.59 -8605.59 -8692.0796 -8692.0796 334.7238 334.7238 23843.248 23843.248 -1447.5565 -1447.5565 222000 -8605.7469 -8605.7469 -8690.3133 -8690.3133 327.28053 327.28053 23849.414 23849.414 -238.69519 -238.69519 Loop time of 16.0257 on 1 procs for 1000 steps with 2000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.400 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.634 | 15.634 | 15.634 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054391 | 0.054391 | 0.054391 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30407 | 0.30407 | 0.30407 | 0.0 | 1.90 Other | | 0.03341 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264558 ave 264558 max 264558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264558 Ave neighs/atom = 132.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946602093558, Press = 0.134529244054249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8605.7469 -8605.7469 -8690.3133 -8690.3133 327.28053 327.28053 23849.414 23849.414 -238.69519 -238.69519 223000 -8603.5354 -8603.5354 -8689.0482 -8689.0482 330.9431 330.9431 23843.601 23843.601 519.18473 519.18473 Loop time of 15.9302 on 1 procs for 1000 steps with 2000 atoms Performance: 5.424 ns/day, 4.425 hours/ns, 62.774 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.528 | 15.528 | 15.528 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23278 | 0.23278 | 0.23278 | 0.0 | 1.46 Other | | 0.03381 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264380 ave 264380 max 264380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264380 Ave neighs/atom = 132.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.949796224537, Press = 0.144617154637926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8603.5354 -8603.5354 -8689.0482 -8689.0482 330.9431 330.9431 23843.601 23843.601 519.18473 519.18473 224000 -8605.903 -8605.903 -8690.7765 -8690.7765 328.46897 328.46897 23847.633 23847.633 -203.5145 -203.5145 Loop time of 16.3703 on 1 procs for 1000 steps with 2000 atoms Performance: 5.278 ns/day, 4.547 hours/ns, 61.086 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.001 | 16.001 | 16.001 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093963 | 0.093963 | 0.093963 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26218 | 0.26218 | 0.26218 | 0.0 | 1.60 Other | | 0.0134 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264610 ave 264610 max 264610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264610 Ave neighs/atom = 132.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.949782466264, Press = 0.419682737574707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8605.903 -8605.903 -8690.7765 -8690.7765 328.46897 328.46897 23847.633 23847.633 -203.5145 -203.5145 225000 -8603.632 -8603.632 -8690.6716 -8690.6716 336.85199 336.85199 23757.324 23757.324 5949.5208 5949.5208 Loop time of 16.3983 on 1 procs for 1000 steps with 2000 atoms Performance: 5.269 ns/day, 4.555 hours/ns, 60.982 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.879 | 15.879 | 15.879 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33198 | 0.33198 | 0.33198 | 0.0 | 2.02 Other | | 0.03345 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264654 ave 264654 max 264654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264654 Ave neighs/atom = 132.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937198963434, Press = 0.424819004110316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8603.632 -8603.632 -8690.6716 -8690.6716 336.85199 336.85199 23757.324 23757.324 5949.5208 5949.5208 226000 -8604.5197 -8604.5197 -8689.359 -8689.359 328.33684 328.33684 23871.697 23871.697 -1577.8666 -1577.8666 Loop time of 15.8877 on 1 procs for 1000 steps with 2000 atoms Performance: 5.438 ns/day, 4.413 hours/ns, 62.942 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054885 | 0.054885 | 0.054885 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27361 | 0.27361 | 0.27361 | 0.0 | 1.72 Other | | 0.03371 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265274 ave 265274 max 265274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265274 Ave neighs/atom = 132.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941672819865, Press = 0.362277521306941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8604.5197 -8604.5197 -8689.359 -8689.359 328.33684 328.33684 23871.697 23871.697 -1577.8666 -1577.8666 227000 -8601.2594 -8601.2594 -8688.6685 -8688.6685 338.28216 338.28216 23880.167 23880.167 -1899.2385 -1899.2385 Loop time of 15.9105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.852 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.579 | 15.579 | 15.579 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053162 | 0.053162 | 0.053162 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25436 | 0.25436 | 0.25436 | 0.0 | 1.60 Other | | 0.0235 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264436 ave 264436 max 264436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264436 Ave neighs/atom = 132.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9432679803, Press = 0.0855642113153488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8601.2594 -8601.2594 -8688.6685 -8688.6685 338.28216 338.28216 23880.167 23880.167 -1899.2385 -1899.2385 228000 -8604.6611 -8604.6611 -8690.1715 -8690.1715 330.93427 330.93427 23851.825 23851.825 -1048.0303 -1048.0303 Loop time of 16.8249 on 1 procs for 1000 steps with 2000 atoms Performance: 5.135 ns/day, 4.674 hours/ns, 59.436 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.422 | 16.422 | 16.422 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05444 | 0.05444 | 0.05444 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27487 | 0.27487 | 0.27487 | 0.0 | 1.63 Other | | 0.07351 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264390 ave 264390 max 264390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264390 Ave neighs/atom = 132.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943295006163, Press = 0.459293717932279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8604.6611 -8604.6611 -8690.1715 -8690.1715 330.93427 330.93427 23851.825 23851.825 -1048.0303 -1048.0303 229000 -8602.0413 -8602.0413 -8688.5647 -8688.5647 334.8542 334.8542 23796.654 23796.654 3836.7146 3836.7146 Loop time of 18.0128 on 1 procs for 1000 steps with 2000 atoms Performance: 4.797 ns/day, 5.004 hours/ns, 55.516 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.621 | 17.621 | 17.621 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10039 | 0.10039 | 0.10039 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25682 | 0.25682 | 0.25682 | 0.0 | 1.43 Other | | 0.03427 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264326 ave 264326 max 264326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264326 Ave neighs/atom = 132.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23845.9446248917 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0