# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.6462337777018545*${_u_distance} variable latticeconst_converted equal 6.6462337777018545*1 lattice fcc ${latticeconst_converted} lattice fcc 6.64623377770185 Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.4623 66.4623 66.4623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0105212 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 293580.252629225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.252629225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.252629225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 275.29722 275.29722 123.76467 123.76467 293.15 293.15 293580.25 293580.25 5962.731 5962.731 1000 435.95378 435.95378 294.41766 294.41766 273.81122 273.81122 398997.74 398997.74 372.69234 372.69234 Loop time of 7.50415 on 1 procs for 1000 steps with 4000 atoms Performance: 11.514 ns/day, 2.084 hours/ns, 133.260 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 | 6.8326 | 6.8326 | 6.8326 | 0.0 | 91.05 Neigh | 0.19087 | 0.19087 | 0.19087 | 0.0 | 2.54 Comm | 0.067793 | 0.067793 | 0.067793 | 0.0 | 0.90 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.3762 | 0.3762 | 0.3762 | 0.0 | 5.01 Other | | 0.03668 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3685 ave 3685 max 3685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78720 ave 78720 max 78720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78720 Ave neighs/atom = 19.68 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.781 | 3.781 | 3.781 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 435.95378 435.95378 294.41766 294.41766 273.81122 273.81122 398997.74 398997.74 372.69234 372.69234 2000 383.58483 383.58483 230.73514 230.73514 295.69809 295.69809 479545.85 479545.85 311.63452 311.63452 Loop time of 6.85695 on 1 procs for 1000 steps with 4000 atoms Performance: 12.600 ns/day, 1.905 hours/ns, 145.837 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1063 | 6.1063 | 6.1063 | 0.0 | 89.05 Neigh | 0.11337 | 0.11337 | 0.11337 | 0.0 | 1.65 Comm | 0.045138 | 0.045138 | 0.045138 | 0.0 | 0.66 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.55543 | 0.55543 | 0.55543 | 0.0 | 8.10 Other | | 0.03668 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3170 ave 3170 max 3170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69698 ave 69698 max 69698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69698 Ave neighs/atom = 17.4245 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.794 | 3.794 | 3.794 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 383.58483 383.58483 230.73514 230.73514 295.69809 295.69809 479545.85 479545.85 311.63452 311.63452 3000 341.38366 341.38366 191.46004 191.46004 290.0374 290.0374 564115.11 564115.11 211.25932 211.25932 Loop time of 5.64367 on 1 procs for 1000 steps with 4000 atoms Performance: 15.309 ns/day, 1.568 hours/ns, 177.190 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0354 | 5.0354 | 5.0354 | 0.0 | 89.22 Neigh | 0.13231 | 0.13231 | 0.13231 | 0.0 | 2.34 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 1.82 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29639 | 0.29639 | 0.29639 | 0.0 | 5.25 Other | | 0.07655 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2909 ave 2909 max 2909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 15.0185 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.802 | 3.802 | 3.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 341.38366 341.38366 191.46004 191.46004 290.0374 290.0374 564115.11 564115.11 211.25932 211.25932 4000 314.2346 314.2346 163.79284 163.79284 291.03978 291.03978 655487.06 655487.06 183.35349 183.35349 Loop time of 5.03301 on 1 procs for 1000 steps with 4000 atoms Performance: 17.167 ns/day, 1.398 hours/ns, 198.688 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3904 | 4.3904 | 4.3904 | 0.0 | 87.23 Neigh | 0.13884 | 0.13884 | 0.13884 | 0.0 | 2.76 Comm | 0.072882 | 0.072882 | 0.072882 | 0.0 | 1.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41419 | 0.41419 | 0.41419 | 0.0 | 8.23 Other | | 0.01666 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2761 ave 2761 max 2761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52468 ave 52468 max 52468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52468 Ave neighs/atom = 13.117 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.81 | 3.81 | 3.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 314.2346 314.2346 163.79284 163.79284 291.03978 291.03978 655487.06 655487.06 183.35349 183.35349 5000 292.34178 292.34178 140.49515 140.49515 293.75761 293.75761 763664.05 763664.05 154.39009 154.39009 Loop time of 4.57161 on 1 procs for 1000 steps with 4000 atoms Performance: 18.899 ns/day, 1.270 hours/ns, 218.741 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9332 | 3.9332 | 3.9332 | 0.0 | 86.04 Neigh | 0.14926 | 0.14926 | 0.14926 | 0.0 | 3.26 Comm | 0.040695 | 0.040695 | 0.040695 | 0.0 | 0.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4127 | 0.4127 | 0.4127 | 0.0 | 9.03 Other | | 0.03573 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45560 ave 45560 max 45560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45560 Ave neighs/atom = 11.39 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.797567772332, Press = 157.265529356356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.818 | 3.818 | 3.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 292.34178 292.34178 140.49515 140.49515 293.75761 293.75761 763664.05 763664.05 154.39009 154.39009 6000 274.72315 274.72315 123.41143 123.41143 292.72278 292.72278 884745.32 884745.32 119.35247 119.35247 Loop time of 4.21583 on 1 procs for 1000 steps with 4000 atoms Performance: 20.494 ns/day, 1.171 hours/ns, 237.201 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5317 | 3.5317 | 3.5317 | 0.0 | 83.77 Neigh | 0.081309 | 0.081309 | 0.081309 | 0.0 | 1.93 Comm | 0.039894 | 0.039894 | 0.039894 | 0.0 | 0.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52878 | 0.52878 | 0.52878 | 0.0 | 12.54 Other | | 0.0341 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2518 ave 2518 max 2518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40542 ave 40542 max 40542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40542 Ave neighs/atom = 10.1355 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057875346724, Press = 142.063234005774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.828 | 3.828 | 3.828 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 274.72315 274.72315 123.41143 123.41143 292.72278 292.72278 884745.32 884745.32 119.35247 119.35247 7000 259.55624 259.55624 107.20499 107.20499 294.73382 294.73382 1026327.5 1026327.5 122.35575 122.35575 Loop time of 4.11452 on 1 procs for 1000 steps with 4000 atoms Performance: 20.999 ns/day, 1.143 hours/ns, 243.042 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4384 | 3.4384 | 3.4384 | 0.0 | 83.57 Neigh | 0.13362 | 0.13362 | 0.13362 | 0.0 | 3.25 Comm | 0.039363 | 0.039363 | 0.039363 | 0.0 | 0.96 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44748 | 0.44748 | 0.44748 | 0.0 | 10.88 Other | | 0.05566 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35262 ave 35262 max 35262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35262 Ave neighs/atom = 8.8155 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192034751195, Press = 133.717324477764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.838 | 3.838 | 3.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 259.55624 259.55624 107.20499 107.20499 294.73382 294.73382 1026327.5 1026327.5 122.35575 122.35575 8000 245.6541 245.6541 95.521041 95.521041 290.44259 290.44259 1193091.2 1193091.2 102.75933 102.75933 Loop time of 3.89559 on 1 procs for 1000 steps with 4000 atoms Performance: 22.179 ns/day, 1.082 hours/ns, 256.700 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2648 | 3.2648 | 3.2648 | 0.0 | 83.81 Neigh | 0.09477 | 0.09477 | 0.09477 | 0.0 | 2.43 Comm | 0.068991 | 0.068991 | 0.068991 | 0.0 | 1.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45123 | 0.45123 | 0.45123 | 0.0 | 11.58 Other | | 0.01573 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2250 ave 2250 max 2250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30968 ave 30968 max 30968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30968 Ave neighs/atom = 7.742 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234400929351, Press = 126.211326801505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.848 | 3.848 | 3.848 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 245.6541 245.6541 95.521041 95.521041 290.44259 290.44259 1193091.2 1193091.2 102.75933 102.75933 9000 235.45947 235.45947 84.613593 84.613593 291.82158 291.82158 1383505.3 1383505.3 87.488768 87.488768 Loop time of 3.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 22.110 ns/day, 1.086 hours/ns, 255.898 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2192 | 3.2192 | 3.2192 | 0.0 | 82.38 Neigh | 0.13658 | 0.13658 | 0.13658 | 0.0 | 3.49 Comm | 0.057647 | 0.057647 | 0.057647 | 0.0 | 1.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4288 | 0.4288 | 0.4288 | 0.0 | 10.97 Other | | 0.06555 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27494 ave 27494 max 27494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27494 Ave neighs/atom = 6.8735 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.076446007891, Press = 118.161960527647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.872 | 3.872 | 3.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 235.45947 235.45947 84.613593 84.613593 291.82158 291.82158 1383505.3 1383505.3 87.488768 87.488768 10000 226.9101 226.9101 74.823188 74.823188 294.22245 294.22245 1607941.9 1607941.9 74.877272 74.877272 Loop time of 3.00651 on 1 procs for 1000 steps with 4000 atoms Performance: 28.738 ns/day, 0.835 hours/ns, 332.612 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5248 | 2.5248 | 2.5248 | 0.0 | 83.98 Neigh | 0.082531 | 0.082531 | 0.082531 | 0.0 | 2.75 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 0.57 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36649 | 0.36649 | 0.36649 | 0.0 | 12.19 Other | | 0.01544 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24358 ave 24358 max 24358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24358 Ave neighs/atom = 6.0895 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144173943294, Press = 111.257818395553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.885 | 3.885 | 3.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 226.9101 226.9101 74.823188 74.823188 294.22245 294.22245 1607941.9 1607941.9 74.877272 74.877272 11000 217.85782 217.85782 67.484251 67.484251 290.90787 290.90787 1865708.6 1865708.6 68.479892 68.479892 Loop time of 3.03719 on 1 procs for 1000 steps with 4000 atoms Performance: 28.447 ns/day, 0.844 hours/ns, 329.251 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5241 | 2.5241 | 2.5241 | 0.0 | 83.11 Neigh | 0.070234 | 0.070234 | 0.070234 | 0.0 | 2.31 Comm | 0.035763 | 0.035763 | 0.035763 | 0.0 | 1.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3726 | 0.3726 | 0.3726 | 0.0 | 12.27 Other | | 0.03448 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1941 ave 1941 max 1941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21356 ave 21356 max 21356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21356 Ave neighs/atom = 5.339 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119159748404, Press = 104.597421350311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.913 | 3.913 | 3.913 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 217.85782 217.85782 67.484251 67.484251 290.90787 290.90787 1865708.6 1865708.6 68.479892 68.479892 12000 209.0998 209.0998 59.759467 59.759467 288.909 288.909 2171186.7 2171186.7 56.54452 56.54452 Loop time of 2.71736 on 1 procs for 1000 steps with 4000 atoms Performance: 31.796 ns/day, 0.755 hours/ns, 368.004 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3749 | 2.3749 | 2.3749 | 0.0 | 87.40 Neigh | 0.07249 | 0.07249 | 0.07249 | 0.0 | 2.67 Comm | 0.015919 | 0.015919 | 0.015919 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23891 | 0.23891 | 0.23891 | 0.0 | 8.79 Other | | 0.01508 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1854 ave 1854 max 1854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18668 ave 18668 max 18668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18668 Ave neighs/atom = 4.667 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274418094722, Press = 98.7640278877107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.928 | 3.928 | 3.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 209.0998 209.0998 59.759467 59.759467 288.909 288.909 2171186.7 2171186.7 56.54452 56.54452 13000 198.74684 198.74684 52.2436 52.2436 283.42045 283.42045 2517287.9 2517287.9 49.617515 49.617515 Loop time of 2.76497 on 1 procs for 1000 steps with 4000 atoms Performance: 31.248 ns/day, 0.768 hours/ns, 361.667 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1914 | 2.1914 | 2.1914 | 0.0 | 79.25 Neigh | 0.049493 | 0.049493 | 0.049493 | 0.0 | 1.79 Comm | 0.054989 | 0.054989 | 0.054989 | 0.0 | 1.99 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4346 | 0.4346 | 0.4346 | 0.0 | 15.72 Other | | 0.0345 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1730 ave 1730 max 1730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16530 Ave neighs/atom = 4.1325 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.036327593959, Press = 93.0575935173585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.961 | 3.961 | 3.961 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 198.74684 198.74684 52.2436 52.2436 283.42045 283.42045 2517287.9 2517287.9 49.617515 49.617515 14000 197.46105 197.46105 47.006983 47.006983 291.0636 291.0636 2929661.3 2929661.3 41.196398 41.196398 Loop time of 2.8405 on 1 procs for 1000 steps with 4000 atoms Performance: 30.417 ns/day, 0.789 hours/ns, 352.051 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2864 | 2.2864 | 2.2864 | 0.0 | 80.49 Neigh | 0.089654 | 0.089654 | 0.089654 | 0.0 | 3.16 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 1.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37504 | 0.37504 | 0.37504 | 0.0 | 13.20 Other | | 0.05478 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14498 ave 14498 max 14498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14498 Ave neighs/atom = 3.6245 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88966829305, Press = 88.046032345067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 197.46105 197.46105 47.006983 47.006983 291.0636 291.0636 2929661.3 2929661.3 41.196398 41.196398 15000 194.40671 194.40671 42.194646 42.194646 294.46455 294.46455 3405881.2 3405881.2 38.034512 38.034512 Loop time of 2.64732 on 1 procs for 1000 steps with 4000 atoms Performance: 32.637 ns/day, 0.735 hours/ns, 377.740 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0681 | 2.0681 | 2.0681 | 0.0 | 78.12 Neigh | 0.14797 | 0.14797 | 0.14797 | 0.0 | 5.59 Comm | 0.074 | 0.074 | 0.074 | 0.0 | 2.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34314 | 0.34314 | 0.34314 | 0.0 | 12.96 Other | | 0.01407 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1585 ave 1585 max 1585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12848 ave 12848 max 12848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12848 Ave neighs/atom = 3.212 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814410381436, Press = 83.357124016112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.017 | 4.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 194.40671 194.40671 42.194646 42.194646 294.46455 294.46455 3405881.2 3405881.2 38.034512 38.034512 16000 188.09563 188.09563 38.17087 38.17087 290.03961 290.03961 3951856.8 3951856.8 32.598213 32.598213 Loop time of 2.70313 on 1 procs for 1000 steps with 4000 atoms Performance: 31.963 ns/day, 0.751 hours/ns, 369.942 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0707 | 2.0707 | 2.0707 | 0.0 | 76.61 Neigh | 0.066705 | 0.066705 | 0.066705 | 0.0 | 2.47 Comm | 0.033764 | 0.033764 | 0.033764 | 0.0 | 1.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47746 | 0.47746 | 0.47746 | 0.0 | 17.66 Other | | 0.05444 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1483 ave 1483 max 1483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11336 ave 11336 max 11336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11336 Ave neighs/atom = 2.834 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86690157662, Press = 78.9510891615942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.06 | 4.06 | 4.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 188.09563 188.09563 38.17087 38.17087 290.03961 290.03961 3951856.8 3951856.8 32.598213 32.598213 17000 183.49774 183.49774 33.341224 33.341224 290.48797 290.48797 4623757.1 4623757.1 29.417321 29.417321 Loop time of 2.5278 on 1 procs for 1000 steps with 4000 atoms Performance: 34.180 ns/day, 0.702 hours/ns, 395.601 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9183 | 1.9183 | 1.9183 | 0.0 | 75.89 Neigh | 0.12715 | 0.12715 | 0.12715 | 0.0 | 5.03 Comm | 0.053133 | 0.053133 | 0.053133 | 0.0 | 2.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.415 | 0.415 | 0.415 | 0.0 | 16.42 Other | | 0.01418 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1391 ave 1391 max 1391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9986 ave 9986 max 9986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9986 Ave neighs/atom = 2.4965 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892557285829, Press = 75.1038017172323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.106 | 4.106 | 4.106 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 183.49774 183.49774 33.341224 33.341224 290.48797 290.48797 4623757.1 4623757.1 29.417321 29.417321 18000 185.25945 185.25945 29.822818 29.822818 300.70271 300.70271 5382479.4 5382479.4 26.911299 26.911299 Loop time of 2.31694 on 1 procs for 1000 steps with 4000 atoms Performance: 37.291 ns/day, 0.644 hours/ns, 431.604 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 73.62 Neigh | 0.048495 | 0.048495 | 0.048495 | 0.0 | 2.09 Comm | 0.052598 | 0.052598 | 0.052598 | 0.0 | 2.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47589 | 0.47589 | 0.47589 | 0.0 | 20.54 Other | | 0.03414 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8716 Ave neighs/atom = 2.179 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935729762898, Press = 71.409625860326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.157 | 4.157 | 4.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 185.25945 185.25945 29.822818 29.822818 300.70271 300.70271 5382479.4 5382479.4 26.911299 26.911299 19000 177.64919 177.64919 26.665562 26.665562 292.08807 292.08807 6294574.1 6294574.1 21.912375 21.912375 Loop time of 2.13623 on 1 procs for 1000 steps with 4000 atoms Performance: 40.445 ns/day, 0.593 hours/ns, 468.114 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6466 | 1.6466 | 1.6466 | 0.0 | 77.08 Neigh | 0.14865 | 0.14865 | 0.14865 | 0.0 | 6.96 Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31526 | 0.31526 | 0.31526 | 0.0 | 14.76 Other | | 0.01367 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7782 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7782 Ave neighs/atom = 1.9455 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.993620892074, Press = 68.0421531523023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 177.64919 177.64919 26.665562 26.665562 292.08807 292.08807 6294574.1 6294574.1 21.912375 21.912375 20000 175.9652 175.9652 24.083061 24.083061 293.82629 293.82629 7334831.5 7334831.5 18.916477 18.916477 Loop time of 2.25711 on 1 procs for 1000 steps with 4000 atoms Performance: 38.279 ns/day, 0.627 hours/ns, 443.044 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5873 | 1.5873 | 1.5873 | 0.0 | 70.33 Neigh | 0.090055 | 0.090055 | 0.090055 | 0.0 | 3.99 Comm | 0.011833 | 0.011833 | 0.011833 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55415 | 0.55415 | 0.55415 | 0.0 | 24.55 Other | | 0.01371 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1214 ave 1214 max 1214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6862 ave 6862 max 6862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6862 Ave neighs/atom = 1.7155 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921413014308, Press = 64.8616904493347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.303 | 4.303 | 4.303 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 175.9652 175.9652 24.083061 24.083061 293.82629 293.82629 7334831.5 7334831.5 18.916477 18.916477 21000 173.82845 173.82845 22.422023 22.422023 292.90601 292.90601 8562955.4 8562955.4 16.130863 16.130863 Loop time of 2.01215 on 1 procs for 1000 steps with 4000 atoms Performance: 42.939 ns/day, 0.559 hours/ns, 496.982 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 73.60 Neigh | 0.048939 | 0.048939 | 0.048939 | 0.0 | 2.43 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41678 | 0.41678 | 0.41678 | 0.0 | 20.71 Other | | 0.05394 | | | 2.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1135 ave 1135 max 1135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6026 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6026 Ave neighs/atom = 1.5065 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932738022795, Press = 61.9222222905895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.369 | 4.369 | 4.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 173.82845 173.82845 22.422023 22.422023 292.90601 292.90601 8562955.4 8562955.4 16.130863 16.130863 22000 172.98223 172.98223 19.926306 19.926306 296.09707 296.09707 10015424 10015424 14.399962 14.399962 Loop time of 1.94749 on 1 procs for 1000 steps with 4000 atoms Performance: 44.365 ns/day, 0.541 hours/ns, 513.482 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 72.33 Neigh | 0.071212 | 0.071212 | 0.071212 | 0.0 | 3.66 Comm | 0.030938 | 0.030938 | 0.030938 | 0.0 | 1.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42332 | 0.42332 | 0.42332 | 0.0 | 21.74 Other | | 0.01327 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5262 ave 5262 max 5262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5262 Ave neighs/atom = 1.3155 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972033048704, Press = 59.2015723720959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 172.98223 172.98223 19.926306 19.926306 296.09707 296.09707 10015424 10015424 14.399962 14.399962 23000 167.1963 167.1963 16.974182 16.974182 290.61487 290.61487 11680086 11680086 11.994614 11.994614 Loop time of 1.87653 on 1 procs for 1000 steps with 4000 atoms Performance: 46.042 ns/day, 0.521 hours/ns, 532.898 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 72.67 Neigh | 0.092407 | 0.092407 | 0.092407 | 0.0 | 4.92 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35536 | 0.35536 | 0.35536 | 0.0 | 18.94 Other | | 0.05393 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4644 ave 4644 max 4644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4644 Ave neighs/atom = 1.161 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933425663507, Press = 56.6408942491328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.601 | 4.601 | 4.601 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 167.1963 167.1963 16.974182 16.974182 290.61487 290.61487 11680086 11680086 11.994614 11.994614 24000 166.03828 166.03828 15.981738 15.981738 290.29456 290.29456 13642369 13642369 10.631509 10.631509 Loop time of 1.99419 on 1 procs for 1000 steps with 4000 atoms Performance: 43.326 ns/day, 0.554 hours/ns, 501.456 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 71.35 Neigh | 0.073807 | 0.073807 | 0.073807 | 0.0 | 3.70 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47386 | 0.47386 | 0.47386 | 0.0 | 23.76 Other | | 0.01331 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 966 ave 966 max 966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4080 ave 4080 max 4080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4080 Ave neighs/atom = 1.02 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848636806661, Press = 54.2650148871386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.735 | 4.735 | 4.735 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 166.03828 166.03828 15.981738 15.981738 290.29456 290.29456 13642369 13642369 10.631509 10.631509 25000 166.08082 166.08082 14.351865 14.351865 293.52996 293.52996 15945487 15945487 8.8260685 8.8260685 Loop time of 1.98791 on 1 procs for 1000 steps with 4000 atoms Performance: 43.463 ns/day, 0.552 hours/ns, 503.040 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 65.08 Neigh | 0.07522 | 0.07522 | 0.07522 | 0.0 | 3.78 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 1.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57539 | 0.57539 | 0.57539 | 0.0 | 28.94 Other | | 0.01338 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 932 ave 932 max 932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3622 Ave neighs/atom = 0.9055 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841723527934, Press = 52.0507762778113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.882 | 4.882 | 4.882 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 166.08082 166.08082 14.351865 14.351865 293.52996 293.52996 15945487 15945487 8.8260685 8.8260685 26000 163.84979 163.84979 13.029808 13.029808 291.77148 291.77148 18629884 18629884 7.8125267 7.8125267 Loop time of 1.88521 on 1 procs for 1000 steps with 4000 atoms Performance: 45.830 ns/day, 0.524 hours/ns, 530.445 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 72.55 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 6.24 Comm | 0.049989 | 0.049989 | 0.049989 | 0.0 | 2.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33654 | 0.33654 | 0.33654 | 0.0 | 17.85 Other | | 0.01343 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3190 Ave neighs/atom = 0.7975 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.860283048521, Press = 49.9793582335543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.043 | 5.043 | 5.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 163.84979 163.84979 13.029808 13.029808 291.77148 291.77148 18629884 18629884 7.8125267 7.8125267 27000 165.08159 165.08159 11.210561 11.210561 297.67393 297.67393 21812494 21812494 6.9547001 6.9547001 Loop time of 1.87599 on 1 procs for 1000 steps with 4000 atoms Performance: 46.056 ns/day, 0.521 hours/ns, 533.053 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.313 | 1.313 | 1.313 | 0.0 | 69.99 Neigh | 0.080913 | 0.080913 | 0.080913 | 0.0 | 4.31 Comm | 0.029663 | 0.029663 | 0.029663 | 0.0 | 1.58 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.43926 | 0.43926 | 0.43926 | 0.0 | 23.42 Other | | 0.01312 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 849 ave 849 max 849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2832 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2832 Ave neighs/atom = 0.708 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868335274436, Press = 48.0497648704772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.281 | 5.281 | 5.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 165.08159 165.08159 11.210561 11.210561 297.67393 297.67393 21812494 21812494 6.9547001 6.9547001 28000 160.72967 160.72967 9.7019647 9.7019647 292.17333 292.17333 25527188 25527188 5.7838094 5.7838094 Loop time of 1.96921 on 1 procs for 1000 steps with 4000 atoms Performance: 43.876 ns/day, 0.547 hours/ns, 507.819 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3628 | 1.3628 | 1.3628 | 0.0 | 69.20 Neigh | 0.13519 | 0.13519 | 0.13519 | 0.0 | 6.87 Comm | 0.0092003 | 0.0092003 | 0.0092003 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44942 | 0.44942 | 0.44942 | 0.0 | 22.82 Other | | 0.0126 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 793 ave 793 max 793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472 Ave neighs/atom = 0.618 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875030877829, Press = 46.2408857569759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.476 | 5.476 | 5.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.72967 160.72967 9.7019647 9.7019647 292.17333 292.17333 25527188 25527188 5.7838094 5.7838094 29000 162.14168 162.14168 8.667713 8.667713 296.90579 296.90579 29850912 29850912 4.9926756 4.9926756 Loop time of 1.96256 on 1 procs for 1000 steps with 4000 atoms Performance: 44.024 ns/day, 0.545 hours/ns, 509.539 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1111 | 1.1111 | 1.1111 | 0.0 | 56.62 Neigh | 0.14605 | 0.14605 | 0.14605 | 0.0 | 7.44 Comm | 0.029041 | 0.029041 | 0.029041 | 0.0 | 1.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.64375 | 0.64375 | 0.64375 | 0.0 | 32.80 Other | | 0.03254 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 744 ave 744 max 744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2082 ave 2082 max 2082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2082 Ave neighs/atom = 0.5205 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872356823944, Press = 44.5441555127745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.762 | 5.762 | 5.762 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.14168 162.14168 8.667713 8.667713 296.90579 296.90579 29850912 29850912 4.9926756 4.9926756 30000 158.72254 158.72254 8.1021223 8.1021223 291.38541 291.38541 34922928 34922928 4.301371 4.301371 Loop time of 1.95647 on 1 procs for 1000 steps with 4000 atoms Performance: 44.161 ns/day, 0.543 hours/ns, 511.124 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 75.31 Neigh | 0.11258 | 0.11258 | 0.11258 | 0.0 | 5.75 Comm | 0.02888 | 0.02888 | 0.02888 | 0.0 | 1.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30892 | 0.30892 | 0.30892 | 0.0 | 15.79 Other | | 0.03266 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 693 ave 693 max 693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1866 ave 1866 max 1866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1866 Ave neighs/atom = 0.4665 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875706685127, Press = 42.9528653165433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.077 | 6.077 | 6.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 158.72254 158.72254 8.1021223 8.1021223 291.38541 291.38541 34922928 34922928 4.301371 4.301371 31000 158.01492 158.01492 7.3277943 7.3277943 291.51447 291.51447 40912974 40912974 3.6591802 3.6591802 Loop time of 1.76509 on 1 procs for 1000 steps with 4000 atoms Performance: 48.949 ns/day, 0.490 hours/ns, 566.543 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 63.95 Neigh | 0.17941 | 0.17941 | 0.17941 | 0.0 | 10.16 Comm | 0.028692 | 0.028692 | 0.028692 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37546 | 0.37546 | 0.37546 | 0.0 | 21.27 Other | | 0.05274 | | | 2.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 665 ave 665 max 665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1696 ave 1696 max 1696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1696 Ave neighs/atom = 0.424 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885458761687, Press = 41.4609976050761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 158.01492 158.01492 7.3277943 7.3277943 291.51447 291.51447 40912974 40912974 3.6591802 3.6591802 32000 159.96429 159.96429 6.6598988 6.6598988 296.57774 296.57774 47836360 47836360 3.1822443 3.1822443 Loop time of 1.64241 on 1 procs for 1000 steps with 4000 atoms Performance: 52.606 ns/day, 0.456 hours/ns, 608.862 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 61.91 Neigh | 0.17955 | 0.17955 | 0.17955 | 0.0 | 10.93 Comm | 0.0083327 | 0.0083327 | 0.0083327 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40544 | 0.40544 | 0.40544 | 0.0 | 24.69 Other | | 0.03225 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536 Ave neighs/atom = 0.384 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895520476064, Press = 40.0556153133547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.903 | 6.903 | 6.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 159.96429 159.96429 6.6598988 6.6598988 296.57774 296.57774 47836360 47836360 3.1822443 3.1822443 33000 156.90126 156.90126 6.2137249 6.2137249 291.51525 291.51525 56009448 56009448 2.7204898 2.7204898 Loop time of 1.65721 on 1 procs for 1000 steps with 4000 atoms Performance: 52.136 ns/day, 0.460 hours/ns, 603.425 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 63.70 Neigh | 0.20602 | 0.20602 | 0.20602 | 0.0 | 12.43 Comm | 0.048451 | 0.048451 | 0.048451 | 0.0 | 2.92 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31469 | 0.31469 | 0.31469 | 0.0 | 18.99 Other | | 0.03244 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328 Ave neighs/atom = 0.332 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.893329775984, Press = 38.7345087422042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.436 | 7.436 | 7.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 156.90126 156.90126 6.2137249 6.2137249 291.51525 291.51525 56009448 56009448 2.7204898 2.7204898 34000 155.9397 155.9397 5.6419369 5.6419369 290.76121 290.76121 65527932 65527932 2.2715583 2.2715583 Loop time of 1.40663 on 1 procs for 1000 steps with 4000 atoms Performance: 61.423 ns/day, 0.391 hours/ns, 710.920 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81406 | 0.81406 | 0.81406 | 0.0 | 57.87 Neigh | 0.13254 | 0.13254 | 0.13254 | 0.0 | 9.42 Comm | 0.047975 | 0.047975 | 0.047975 | 0.0 | 3.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37878 | 0.37878 | 0.37878 | 0.0 | 26.93 Other | | 0.03325 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1198 Ave neighs/atom = 0.2995 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.915651237782, Press = 37.4893486335208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.026 | 8.026 | 8.026 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 155.9397 155.9397 5.6419369 5.6419369 290.76121 290.76121 65527932 65527932 2.2715583 2.2715583 35000 155.56321 155.56321 5.1053797 5.1053797 291.07088 291.07088 76711206 76711206 1.9835782 1.9835782 Loop time of 1.61202 on 1 procs for 1000 steps with 4000 atoms Performance: 53.597 ns/day, 0.448 hours/ns, 620.341 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 62.68 Neigh | 0.19725 | 0.19725 | 0.19725 | 0.0 | 12.24 Comm | 0.040354 | 0.040354 | 0.040354 | 0.0 | 2.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31168 | 0.31168 | 0.31168 | 0.0 | 19.33 Other | | 0.05226 | | | 3.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901895941431, Press = 36.3155739871946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.812 | 8.812 | 8.812 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 155.56321 155.56321 5.1053797 5.1053797 291.07088 291.07088 76711206 76711206 1.9835782 1.9835782 36000 155.12173 155.12173 4.5557239 4.5557239 291.28014 291.28014 89726368 89726368 1.6784183 1.6784183 Loop time of 1.73528 on 1 procs for 1000 steps with 4000 atoms Performance: 49.790 ns/day, 0.482 hours/ns, 576.276 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 64.55 Neigh | 0.24897 | 0.24897 | 0.24897 | 0.0 | 14.35 Comm | 0.0081089 | 0.0081089 | 0.0081089 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32585 | 0.32585 | 0.32585 | 0.0 | 18.78 Other | | 0.03227 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944 Ave neighs/atom = 0.236 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910142294721, Press = 35.2068979585961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.536 | 9.536 | 9.536 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 155.12173 155.12173 4.5557239 4.5557239 291.28014 291.28014 89726368 89726368 1.6784183 1.6784183 37000 157.56003 157.56003 4.010425 4.010425 297.05213 297.05213 1.0500853e+08 1.0500853e+08 1.4789523 1.4789523 Loop time of 1.66166 on 1 procs for 1000 steps with 4000 atoms Performance: 51.996 ns/day, 0.462 hours/ns, 601.809 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90581 | 0.90581 | 0.90581 | 0.0 | 54.51 Neigh | 0.32454 | 0.32454 | 0.32454 | 0.0 | 19.53 Comm | 0.028018 | 0.028018 | 0.028018 | 0.0 | 1.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29086 | 0.29086 | 0.29086 | 0.0 | 17.50 Other | | 0.1124 | | | 6.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 502 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852 Ave neighs/atom = 0.213 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903253187544, Press = 34.1594690536694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 157.56003 157.56003 4.010425 4.010425 297.05213 297.05213 1.0500853e+08 1.0500853e+08 1.4789523 1.4789523 38000 156.75594 156.75594 3.6731233 3.6731233 296.14909 296.14909 1.2290142e+08 1.2290142e+08 1.2855446 1.2855446 Loop time of 1.91421 on 1 procs for 1000 steps with 4000 atoms Performance: 45.136 ns/day, 0.532 hours/ns, 522.410 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 57.91 Neigh | 0.26625 | 0.26625 | 0.26625 | 0.0 | 13.91 Comm | 0.077932 | 0.077932 | 0.077932 | 0.0 | 4.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44931 | 0.44931 | 0.44931 | 0.0 | 23.47 Other | | 0.01213 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 471 ave 471 max 471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 0.184 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895465918168, Press = 33.1685019326029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.55 | 11.55 | 11.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 156.75594 156.75594 3.6731233 3.6731233 296.14909 296.14909 1.2290142e+08 1.2290142e+08 1.2855446 1.2855446 39000 151.5627 151.5627 3.3852889 3.3852889 286.65924 286.65924 1.4386369e+08 1.4386369e+08 1.0525331 1.0525331 Loop time of 1.84264 on 1 procs for 1000 steps with 4000 atoms Performance: 46.889 ns/day, 0.512 hours/ns, 542.700 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96253 | 0.96253 | 0.96253 | 0.0 | 52.24 Neigh | 0.41205 | 0.41205 | 0.41205 | 0.0 | 22.36 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 1.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42811 | 0.42811 | 0.42811 | 0.0 | 23.23 Other | | 0.01212 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 438 ave 438 max 438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664 ave 664 max 664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664 Ave neighs/atom = 0.166 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885305327627, Press = 32.2300201933115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 151.5627 151.5627 3.3852889 3.3852889 286.65924 286.65924 1.4386369e+08 1.4386369e+08 1.0525331 1.0525331 40000 154.25346 154.25346 2.9635251 2.9635251 292.68064 292.68064 1.6812791e+08 1.6812791e+08 0.9358158 0.9358158 Loop time of 1.77582 on 1 procs for 1000 steps with 4000 atoms Performance: 48.654 ns/day, 0.493 hours/ns, 563.121 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89498 | 0.89498 | 0.89498 | 0.0 | 50.40 Neigh | 0.45841 | 0.45841 | 0.45841 | 0.0 | 25.81 Comm | 0.052002 | 0.052002 | 0.052002 | 0.0 | 2.93 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35855 | 0.35855 | 0.35855 | 0.0 | 20.19 Other | | 0.01186 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568 Ave neighs/atom = 0.142 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.835072060211, Press = 31.3399118343752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.2 | 14.2 | 14.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 154.25346 154.25346 2.9635251 2.9635251 292.68064 292.68064 1.6812791e+08 1.6812791e+08 0.9358158 0.9358158 41000 154.53806 154.53806 2.5963592 2.5963592 293.94152 293.94152 1.9683007e+08 1.9683007e+08 0.79400147 0.79400147 Loop time of 1.94591 on 1 procs for 1000 steps with 4000 atoms Performance: 44.401 ns/day, 0.541 hours/ns, 513.897 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90468 | 0.90468 | 0.90468 | 0.0 | 46.49 Neigh | 0.50365 | 0.50365 | 0.50365 | 0.0 | 25.88 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 1.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47782 | 0.47782 | 0.47782 | 0.0 | 24.56 Other | | 0.0319 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 388 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500 Ave neighs/atom = 0.125 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815697526745, Press = 30.4955999687968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.85 | 15.85 | 15.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 154.53806 154.53806 2.5963592 2.5963592 293.94152 293.94152 1.9683007e+08 1.9683007e+08 0.79400147 0.79400147 42000 154.12322 154.12322 2.2949363 2.2949363 293.72212 293.72212 2.3038723e+08 2.3038723e+08 0.67866918 0.67866918 Loop time of 1.8695 on 1 procs for 1000 steps with 4000 atoms Performance: 46.215 ns/day, 0.519 hours/ns, 534.901 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92732 | 0.92732 | 0.92732 | 0.0 | 49.60 Neigh | 0.54713 | 0.54713 | 0.54713 | 0.0 | 29.27 Comm | 0.0075123 | 0.0075123 | 0.0075123 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35632 | 0.35632 | 0.35632 | 0.0 | 19.06 Other | | 0.03119 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 366 ave 366 max 366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430 Ave neighs/atom = 0.1075 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.817550504823, Press = 29.6934405109734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.94 | 17.94 | 17.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 154.12322 154.12322 2.2949363 2.2949363 293.72212 293.72212 2.3038723e+08 2.3038723e+08 0.67866918 0.67866918 43000 156.09137 156.09137 2.0567186 2.0567186 297.99048 297.99048 2.6964193e+08 2.6964193e+08 0.59655898 0.59655898 Loop time of 2.03904 on 1 procs for 1000 steps with 4000 atoms Performance: 42.373 ns/day, 0.566 hours/ns, 490.428 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91955 | 0.91955 | 0.91955 | 0.0 | 45.10 Neigh | 0.77254 | 0.77254 | 0.77254 | 0.0 | 37.89 Comm | 0.02772 | 0.02772 | 0.02772 | 0.0 | 1.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30838 | 0.30838 | 0.30838 | 0.0 | 15.12 Other | | 0.01082 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396 Ave neighs/atom = 0.099 Neighbor list builds = 56 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843488178452, Press = 28.9306409783199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.26 | 20.26 | 20.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 156.09137 156.09137 2.0567186 2.0567186 297.99048 297.99048 2.6964193e+08 2.6964193e+08 0.59655898 0.59655898 44000 155.85939 155.85939 1.8555553 1.8555553 297.93087 297.93087 3.154297e+08 3.154297e+08 0.51000539 0.51000539 Loop time of 2.30802 on 1 procs for 1000 steps with 4000 atoms Performance: 37.435 ns/day, 0.641 hours/ns, 433.272 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96225 | 0.96225 | 0.96225 | 0.0 | 41.69 Neigh | 0.93142 | 0.93142 | 0.93142 | 0.0 | 40.36 Comm | 0.047801 | 0.047801 | 0.047801 | 0.0 | 2.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35576 | 0.35576 | 0.35576 | 0.0 | 15.41 Other | | 0.01076 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358 ave 358 max 358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358 Ave neighs/atom = 0.0895 Neighbor list builds = 59 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 315429697.590362 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:02:00