# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.865952417254448*${_u_distance} variable latticeconst_converted equal 2.865952417254448*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86595241725445 Lattice spacing in x,y,z = 2.86595 2.86595 2.86595 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000302076 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_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 23540.0253877319 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23540.0253877319/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23540.0253877319/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23540.0253877319/(1*1*${_u_distance}) variable V0_metal equal 23540.0253877319/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23540.0253877319*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23540.0253877319 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9131 -8493.9131 -8579.9961 -8579.9961 333.15 333.15 23540.025 23540.025 3905.9866 3905.9866 1000 -8405.5615 -8405.5615 -8490.7286 -8490.7286 329.60566 329.60566 23833.776 23833.776 -2869.0171 -2869.0171 Loop time of 19.6812 on 1 procs for 1000 steps with 2000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.810 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 | 19.241 | 19.241 | 19.241 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.55 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24788 | 0.24788 | 0.24788 | 0.0 | 1.26 Other | | 0.084 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8405.5615 -8405.5615 -8490.7286 -8490.7286 329.60566 329.60566 23833.776 23833.776 -2869.0171 -2869.0171 2000 -8404.6059 -8404.6059 -8488.3288 -8488.3288 324.01614 324.01614 23777.652 23777.652 1043.2019 1043.2019 Loop time of 19.9563 on 1 procs for 1000 steps with 2000 atoms Performance: 4.329 ns/day, 5.543 hours/ns, 50.109 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.79 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12758 | 0.12758 | 0.12758 | 0.0 | 0.64 Other | | 0.01337 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321092 ave 321092 max 321092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321092 Ave neighs/atom = 160.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.6059 -8404.6059 -8488.3288 -8488.3288 324.01614 324.01614 23777.652 23777.652 1043.2019 1043.2019 3000 -8407.4828 -8407.4828 -8491.4457 -8491.4457 324.94513 324.94513 23811.465 23811.465 -1627.1681 -1627.1681 Loop time of 19.5641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.114 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.086 | 19.086 | 19.086 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16631 | 0.16631 | 0.16631 | 0.0 | 0.85 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 1.37 Other | | 0.04347 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321866 ave 321866 max 321866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321866 Ave neighs/atom = 160.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8407.4828 -8407.4828 -8491.4457 -8491.4457 324.94513 324.94513 23811.465 23811.465 -1627.1681 -1627.1681 4000 -8403.2532 -8403.2532 -8488.9345 -8488.9345 331.59556 331.59556 23800.931 23800.931 -623.09165 -623.09165 Loop time of 17.3255 on 1 procs for 1000 steps with 2000 atoms Performance: 4.987 ns/day, 4.813 hours/ns, 57.719 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.906 | 16.906 | 16.906 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096631 | 0.096631 | 0.096631 | 0.0 | 0.56 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2696 | 0.2696 | 0.2696 | 0.0 | 1.56 Other | | 0.05359 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321228 ave 321228 max 321228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321228 Ave neighs/atom = 160.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.2532 -8403.2532 -8488.9345 -8488.9345 331.59556 331.59556 23800.931 23800.931 -623.09165 -623.09165 5000 -8407.7552 -8407.7552 -8494.2464 -8494.2464 334.7296 334.7296 23776.423 23776.423 835.92424 835.92424 Loop time of 18.0542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.389 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.635 | 17.635 | 17.635 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27215 | 0.27215 | 0.27215 | 0.0 | 1.51 Other | | 0.03398 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321562 ave 321562 max 321562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321562 Ave neighs/atom = 160.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.628159922816, Press = -782.684306718447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8407.7552 -8407.7552 -8494.2464 -8494.2464 334.7296 334.7296 23776.423 23776.423 835.92424 835.92424 6000 -8403.0049 -8403.0049 -8492.8432 -8492.8432 347.68348 347.68348 23818.911 23818.911 -1818.9666 -1818.9666 Loop time of 18.462 on 1 procs for 1000 steps with 2000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.165 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.02 | 18.02 | 18.02 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 1.48 Other | | 0.05332 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322540 ave 322540 max 322540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322540 Ave neighs/atom = 161.27 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.1679551831, Press = -39.7907916403506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8403.0049 -8403.0049 -8492.8432 -8492.8432 347.68348 347.68348 23818.911 23818.911 -1818.9666 -1818.9666 7000 -8411.7589 -8411.7589 -8492.9021 -8492.9021 314.03282 314.03282 23724.288 23724.288 4111.8938 4111.8938 Loop time of 18.3886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.382 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.804 | 17.804 | 17.804 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19719 | 0.19719 | 0.19719 | 0.0 | 1.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33342 | 0.33342 | 0.33342 | 0.0 | 1.81 Other | | 0.05363 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321638 ave 321638 max 321638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321638 Ave neighs/atom = 160.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.425719235416, Press = -32.9980952980077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8411.7589 -8411.7589 -8492.9021 -8492.9021 314.03282 314.03282 23724.288 23724.288 4111.8938 4111.8938 8000 -8404.7124 -8404.7124 -8489.3934 -8489.3934 327.72431 327.72431 23842.553 23842.553 -3283.814 -3283.814 Loop time of 18.4295 on 1 procs for 1000 steps with 2000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.261 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.967 | 17.967 | 17.967 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25197 | 0.25197 | 0.25197 | 0.0 | 1.37 Other | | 0.0536 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323146 ave 323146 max 323146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323146 Ave neighs/atom = 161.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.276100621843, Press = -23.4471195158971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8404.7124 -8404.7124 -8489.3934 -8489.3934 327.72431 327.72431 23842.553 23842.553 -3283.814 -3283.814 9000 -8408.1774 -8408.1774 -8493.0881 -8493.0881 328.61323 328.61323 23771.562 23771.562 827.53793 827.53793 Loop time of 17.4611 on 1 procs for 1000 steps with 2000 atoms Performance: 4.948 ns/day, 4.850 hours/ns, 57.270 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11647 | 0.11647 | 0.11647 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17209 | 0.17209 | 0.17209 | 0.0 | 0.99 Other | | 0.05345 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320624 ave 320624 max 320624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320624 Ave neighs/atom = 160.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.259734919024, Press = 0.987191400921655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8408.1774 -8408.1774 -8493.0881 -8493.0881 328.61323 328.61323 23771.562 23771.562 827.53793 827.53793 10000 -8403.7448 -8403.7448 -8490.2421 -8490.2421 334.7536 334.7536 23796.703 23796.703 -210.98303 -210.98303 Loop time of 17.884 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.916 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 0.66 Output | 0.013393 | 0.013393 | 0.013393 | 0.0 | 0.07 Modify | 0.32266 | 0.32266 | 0.32266 | 0.0 | 1.80 Other | | 0.01332 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322652 ave 322652 max 322652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322652 Ave neighs/atom = 161.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.6637302405, Press = -15.6371268683336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8403.7448 -8403.7448 -8490.2421 -8490.2421 334.7536 334.7536 23796.703 23796.703 -210.98303 -210.98303 11000 -8404.9202 -8404.9202 -8490.9614 -8490.9614 332.98851 332.98851 23790.895 23790.895 14.792289 14.792289 Loop time of 17.4392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.954 ns/day, 4.844 hours/ns, 57.342 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.075 | 17.075 | 17.075 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 0.61 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18392 | 0.18392 | 0.18392 | 0.0 | 1.05 Other | | 0.07478 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321994 ave 321994 max 321994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321994 Ave neighs/atom = 160.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.080201160448, Press = -9.53457846522219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8404.9202 -8404.9202 -8490.9614 -8490.9614 332.98851 332.98851 23790.895 23790.895 14.792289 14.792289 12000 -8405.814 -8405.814 -8491.234 -8491.234 330.58408 330.58408 23789.647 23789.647 220.87622 220.87622 Loop time of 17.0522 on 1 procs for 1000 steps with 2000 atoms Performance: 5.067 ns/day, 4.737 hours/ns, 58.643 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.795 | 16.795 | 16.795 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070949 | 0.070949 | 0.070949 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17302 | 0.17302 | 0.17302 | 0.0 | 1.01 Other | | 0.01361 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321792 ave 321792 max 321792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321792 Ave neighs/atom = 160.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.746128011326, Press = -8.86536083208351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.814 -8405.814 -8491.234 -8491.234 330.58408 330.58408 23789.647 23789.647 220.87622 220.87622 13000 -8403.0117 -8403.0117 -8489.7161 -8489.7161 335.55508 335.55508 23800.005 23800.005 28.891859 28.891859 Loop time of 17.5082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.116 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.06 | 17.06 | 17.06 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27623 | 0.27623 | 0.27623 | 0.0 | 1.58 Other | | 0.01422 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321792 ave 321792 max 321792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321792 Ave neighs/atom = 160.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960228654416, Press = -5.82168230852774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.0117 -8403.0117 -8489.7161 -8489.7161 335.55508 335.55508 23800.005 23800.005 28.891859 28.891859 14000 -8406.0793 -8406.0793 -8491.3902 -8491.3902 330.16185 330.16185 23767.017 23767.017 1851.0057 1851.0057 Loop time of 17.2253 on 1 procs for 1000 steps with 2000 atoms Performance: 5.016 ns/day, 4.785 hours/ns, 58.054 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.721 | 16.721 | 16.721 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1393 | 0.1393 | 0.1393 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 1.69 Other | | 0.07387 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321586 ave 321586 max 321586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321586 Ave neighs/atom = 160.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.089282684803, Press = -6.02021698127327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8406.0793 -8406.0793 -8491.3902 -8491.3902 330.16185 330.16185 23767.017 23767.017 1851.0057 1851.0057 15000 -8403.1759 -8403.1759 -8490.0058 -8490.0058 336.04086 336.04086 23826.96 23826.96 -2329.9315 -2329.9315 Loop time of 16.6935 on 1 procs for 1000 steps with 2000 atoms Performance: 5.176 ns/day, 4.637 hours/ns, 59.903 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.326 | 16.326 | 16.326 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040788 | 0.040788 | 0.040788 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27288 | 0.27288 | 0.27288 | 0.0 | 1.63 Other | | 0.05382 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322888 ave 322888 max 322888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322888 Ave neighs/atom = 161.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.024810935872, Press = -10.2461370824825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8403.1759 -8403.1759 -8490.0058 -8490.0058 336.04086 336.04086 23826.96 23826.96 -2329.9315 -2329.9315 16000 -8408.3576 -8408.3576 -8492.3165 -8492.3165 324.92967 324.92967 23775.27 23775.27 750.28013 750.28013 Loop time of 17.0416 on 1 procs for 1000 steps with 2000 atoms Performance: 5.070 ns/day, 4.734 hours/ns, 58.680 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.64 | 16.64 | 16.64 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27185 | 0.27185 | 0.27185 | 0.0 | 1.60 Other | | 0.01341 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321008 ave 321008 max 321008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321008 Ave neighs/atom = 160.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904447931753, Press = 0.148260622415024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8408.3576 -8408.3576 -8492.3165 -8492.3165 324.92967 324.92967 23775.27 23775.27 750.28013 750.28013 17000 -8402.1912 -8402.1912 -8489.6062 -8489.6062 338.30509 338.30509 23793.389 23793.389 146.93089 146.93089 Loop time of 16.8162 on 1 procs for 1000 steps with 2000 atoms Performance: 5.138 ns/day, 4.671 hours/ns, 59.467 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.444 | 16.444 | 16.444 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067029 | 0.067029 | 0.067029 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25146 | 0.25146 | 0.25146 | 0.0 | 1.50 Other | | 0.05345 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321938 ave 321938 max 321938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321938 Ave neighs/atom = 160.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876846482363, Press = -9.0962137919047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8402.1912 -8402.1912 -8489.6062 -8489.6062 338.30509 338.30509 23793.389 23793.389 146.93089 146.93089 18000 -8405.5573 -8405.5573 -8492.583 -8492.583 336.79855 336.79855 23818.175 23818.175 -1782.4395 -1782.4395 Loop time of 17.1863 on 1 procs for 1000 steps with 2000 atoms Performance: 5.027 ns/day, 4.774 hours/ns, 58.186 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.809 | 16.809 | 16.809 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087454 | 0.087454 | 0.087454 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21548 | 0.21548 | 0.21548 | 0.0 | 1.25 Other | | 0.07389 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321662 ave 321662 max 321662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321662 Ave neighs/atom = 160.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916079097615, Press = 1.87265067583879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8405.5573 -8405.5573 -8492.583 -8492.583 336.79855 336.79855 23818.175 23818.175 -1782.4395 -1782.4395 19000 -8405.7258 -8405.7258 -8492.1957 -8492.1957 334.64727 334.64727 23715.757 23715.757 5025.8066 5025.8066 Loop time of 17.1633 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.768 hours/ns, 58.264 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.78 | 16.78 | 16.78 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.24 Other | | 0.05349 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321674 ave 321674 max 321674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321674 Ave neighs/atom = 160.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.970394375608, Press = -8.79774740081453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8405.7258 -8405.7258 -8492.1957 -8492.1957 334.64727 334.64727 23715.757 23715.757 5025.8066 5025.8066 20000 -8407.9994 -8407.9994 -8492.6255 -8492.6255 327.51172 327.51172 23826.515 23826.515 -2549.899 -2549.899 Loop time of 16.1307 on 1 procs for 1000 steps with 2000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.994 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066245 | 0.066245 | 0.066245 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21109 | 0.21109 | 0.21109 | 0.0 | 1.31 Other | | 0.01365 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323498 ave 323498 max 323498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323498 Ave neighs/atom = 161.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2171095031, Press = -3.26557629827733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8407.9994 -8407.9994 -8492.6255 -8492.6255 327.51172 327.51172 23826.515 23826.515 -2549.899 -2549.899 21000 -8405.2994 -8405.2994 -8492.8751 -8492.8751 338.9271 338.9271 23765.987 23765.987 1468.4091 1468.4091 Loop time of 15.2703 on 1 procs for 1000 steps with 2000 atoms Performance: 5.658 ns/day, 4.242 hours/ns, 65.487 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.667 | 14.667 | 14.667 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21668 | 0.21668 | 0.21668 | 0.0 | 1.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33332 | 0.33332 | 0.33332 | 0.0 | 2.18 Other | | 0.05351 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321440 ave 321440 max 321440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321440 Ave neighs/atom = 160.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238185921974, Press = -1.48937953292392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8405.2994 -8405.2994 -8492.8751 -8492.8751 338.9271 338.9271 23765.987 23765.987 1468.4091 1468.4091 22000 -8406.0694 -8406.0694 -8491.8584 -8491.8584 332.01228 332.01228 23819.671 23819.671 -1968.2133 -1968.2133 Loop time of 15.3291 on 1 procs for 1000 steps with 2000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.235 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.997 | 14.997 | 14.997 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096038 | 0.096038 | 0.096038 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20255 | 0.20255 | 0.20255 | 0.0 | 1.32 Other | | 0.03346 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322434 ave 322434 max 322434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322434 Ave neighs/atom = 161.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235686442796, Press = -5.99205781808929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8406.0694 -8406.0694 -8491.8584 -8491.8584 332.01228 332.01228 23819.671 23819.671 -1968.2133 -1968.2133 23000 -8405.0597 -8405.0597 -8490.1808 -8490.1808 329.42778 329.42778 23800.043 23800.043 3.1277464 3.1277464 Loop time of 13.4183 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.525 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.136 | 13.136 | 13.136 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07589 | 0.07589 | 0.07589 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15264 | 0.15264 | 0.15264 | 0.0 | 1.14 Other | | 0.05363 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321480 ave 321480 max 321480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321480 Ave neighs/atom = 160.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176356315096, Press = 0.914033956943721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8405.0597 -8405.0597 -8490.1808 -8490.1808 329.42778 329.42778 23800.043 23800.043 3.1277464 3.1277464 24000 -8407.2767 -8407.2767 -8490.3707 -8490.3707 321.58232 321.58232 23760.502 23760.502 2486.5138 2486.5138 Loop time of 13.6849 on 1 procs for 1000 steps with 2000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.073 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056574 | 0.056574 | 0.056574 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19259 | 0.19259 | 0.19259 | 0.0 | 1.41 Other | | 0.03362 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321926 ave 321926 max 321926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321926 Ave neighs/atom = 160.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20511242488, Press = -4.28231890170966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8407.2767 -8407.2767 -8490.3707 -8490.3707 321.58232 321.58232 23760.502 23760.502 2486.5138 2486.5138 25000 -8407.0839 -8407.0839 -8490.8384 -8490.8384 324.13839 324.13839 23830.529 23830.529 -2585.4921 -2585.4921 Loop time of 14.0157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.164 ns/day, 3.893 hours/ns, 71.348 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.631 | 13.631 | 13.631 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.85 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.253 | 0.253 | 0.253 | 0.0 | 1.81 Other | | 0.01364 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322728 ave 322728 max 322728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322728 Ave neighs/atom = 161.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.160746065313, Press = -2.93693882520829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8407.0839 -8407.0839 -8490.8384 -8490.8384 324.13839 324.13839 23830.529 23830.529 -2585.4921 -2585.4921 26000 -8401.2193 -8401.2193 -8489.8064 -8489.8064 342.84131 342.84131 23757.237 23757.237 3145.28 3145.28 Loop time of 14.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 6.122 ns/day, 3.920 hours/ns, 70.854 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086821 | 0.086821 | 0.086821 | 0.0 | 0.62 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24406 | 0.24406 | 0.24406 | 0.0 | 1.73 Other | | 0.03391 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320998 ave 320998 max 320998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320998 Ave neighs/atom = 160.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307087806137, Press = 0.538767319859645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8401.2193 -8401.2193 -8489.8064 -8489.8064 342.84131 342.84131 23757.237 23757.237 3145.28 3145.28 27000 -8405.8009 -8405.8009 -8490.475 -8490.475 327.69751 327.69751 23825.702 23825.702 -1706.2424 -1706.2424 Loop time of 13.8383 on 1 procs for 1000 steps with 2000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.263 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.503 | 13.503 | 13.503 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069128 | 0.069128 | 0.069128 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21434 | 0.21434 | 0.21434 | 0.0 | 1.55 Other | | 0.05183 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322760 ave 322760 max 322760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322760 Ave neighs/atom = 161.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.352460596002, Press = -7.30979230864561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8405.8009 -8405.8009 -8490.475 -8490.475 327.69751 327.69751 23825.702 23825.702 -1706.2424 -1706.2424 28000 -8403.2107 -8403.2107 -8490.6191 -8490.6191 338.27978 338.27978 23805.019 23805.019 -42.805231 -42.805231 Loop time of 12.8927 on 1 procs for 1000 steps with 2000 atoms Performance: 6.701 ns/day, 3.581 hours/ns, 77.564 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.577 | 12.577 | 12.577 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056405 | 0.056405 | 0.056405 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22612 | 0.22612 | 0.22612 | 0.0 | 1.75 Other | | 0.03346 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321696 ave 321696 max 321696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321696 Ave neighs/atom = 160.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.328538790019, Press = 0.343384095025286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8403.2107 -8403.2107 -8490.6191 -8490.6191 338.27978 338.27978 23805.019 23805.019 -42.805231 -42.805231 29000 -8405.513 -8405.513 -8491.6856 -8491.6856 333.49694 333.49694 23781.091 23781.091 1208.8303 1208.8303 Loop time of 12.8935 on 1 procs for 1000 steps with 2000 atoms Performance: 6.701 ns/day, 3.582 hours/ns, 77.558 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 1.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17236 | 0.17236 | 0.17236 | 0.0 | 1.34 Other | | 0.03371 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322194 ave 322194 max 322194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322194 Ave neighs/atom = 161.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.322362117882, Press = -1.86615347603225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8405.513 -8405.513 -8491.6856 -8491.6856 333.49694 333.49694 23781.091 23781.091 1208.8303 1208.8303 30000 -8405.362 -8405.362 -8491.2086 -8491.2086 332.23504 332.23504 23803.903 23803.903 -565.10334 -565.10334 Loop time of 12.5316 on 1 procs for 1000 steps with 2000 atoms Performance: 6.895 ns/day, 3.481 hours/ns, 79.798 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.227 | 12.227 | 12.227 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077999 | 0.077999 | 0.077999 | 0.0 | 0.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21355 | 0.21355 | 0.21355 | 0.0 | 1.70 Other | | 0.0135 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322388 ave 322388 max 322388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322388 Ave neighs/atom = 161.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.319456560474, Press = -3.02510051269793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8405.362 -8405.362 -8491.2086 -8491.2086 332.23504 332.23504 23803.903 23803.903 -565.10334 -565.10334 31000 -8405.9688 -8405.9688 -8494.3371 -8494.3371 341.99458 341.99458 23794.005 23794.005 -303.29404 -303.29404 Loop time of 12.2823 on 1 procs for 1000 steps with 2000 atoms Performance: 7.034 ns/day, 3.412 hours/ns, 81.418 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.928 | 11.928 | 11.928 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096644 | 0.096644 | 0.096644 | 0.0 | 0.79 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22325 | 0.22325 | 0.22325 | 0.0 | 1.82 Other | | 0.03417 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321420 ave 321420 max 321420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321420 Ave neighs/atom = 160.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.335433271153, Press = -0.266309697125951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8405.9688 -8405.9688 -8494.3371 -8494.3371 341.99458 341.99458 23794.005 23794.005 -303.29404 -303.29404 32000 -8401.3763 -8401.3763 -8491.1578 -8491.1578 347.46363 347.46363 23792.113 23792.113 483.83204 483.83204 Loop time of 12.2004 on 1 procs for 1000 steps with 2000 atoms Performance: 7.082 ns/day, 3.389 hours/ns, 81.965 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.98 | 11.98 | 11.98 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075983 | 0.075983 | 0.075983 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13127 | 0.13127 | 0.13127 | 0.0 | 1.08 Other | | 0.01309 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322338 ave 322338 max 322338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322338 Ave neighs/atom = 161.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448529730043, Press = -3.67856790654666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8401.3763 -8401.3763 -8491.1578 -8491.1578 347.46363 347.46363 23792.113 23792.113 483.83204 483.83204 33000 -8407.5908 -8407.5908 -8492.095 -8492.095 327.03971 327.03971 23830.145 23830.145 -2562.4472 -2562.4472 Loop time of 12.26 on 1 procs for 1000 steps with 2000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.566 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.938 | 11.938 | 11.938 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19268 | 0.19268 | 0.19268 | 0.0 | 1.57 Other | | 0.01328 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321930 ave 321930 max 321930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321930 Ave neighs/atom = 160.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.504956914588, Press = 0.0418905828651911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8407.5908 -8407.5908 -8492.095 -8492.095 327.03971 327.03971 23830.145 23830.145 -2562.4472 -2562.4472 34000 -8402.8802 -8402.8802 -8490.0789 -8490.0789 337.46832 337.46832 23758.53 23758.53 2927.7538 2927.7538 Loop time of 12.2453 on 1 procs for 1000 steps with 2000 atoms Performance: 7.056 ns/day, 3.401 hours/ns, 81.664 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.821 | 11.821 | 11.821 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11742 | 0.11742 | 0.11742 | 0.0 | 0.96 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.27284 | 0.27284 | 0.27284 | 0.0 | 2.23 Other | | 0.03375 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321304 ave 321304 max 321304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321304 Ave neighs/atom = 160.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.570102268518, Press = -1.46287296797015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8402.8802 -8402.8802 -8490.0789 -8490.0789 337.46832 337.46832 23758.53 23758.53 2927.7538 2927.7538 35000 -8409.5008 -8409.5008 -8492.029 -8492.029 319.3928 319.3928 23809.5 23809.5 -1177.2523 -1177.2523 Loop time of 12.3248 on 1 procs for 1000 steps with 2000 atoms Performance: 7.010 ns/day, 3.424 hours/ns, 81.137 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.081 | 12.081 | 12.081 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056685 | 0.056685 | 0.056685 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15298 | 0.15298 | 0.15298 | 0.0 | 1.24 Other | | 0.03383 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322458 ave 322458 max 322458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322458 Ave neighs/atom = 161.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.484618681809, Press = -2.53303756667254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8409.5008 -8409.5008 -8492.029 -8492.029 319.3928 319.3928 23809.5 23809.5 -1177.2523 -1177.2523 36000 -8405.267 -8405.267 -8492.5464 -8492.5464 337.78014 337.78014 23791.274 23791.274 90.978993 90.978993 Loop time of 12.2238 on 1 procs for 1000 steps with 2000 atoms Performance: 7.068 ns/day, 3.396 hours/ns, 81.807 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.918 | 11.918 | 11.918 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096262 | 0.096262 | 0.096262 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19325 | 0.19325 | 0.19325 | 0.0 | 1.58 Other | | 0.01603 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321774 ave 321774 max 321774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321774 Ave neighs/atom = 160.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420801019328, Press = -0.839315838311554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8405.267 -8405.267 -8492.5464 -8492.5464 337.78014 337.78014 23791.274 23791.274 90.978993 90.978993 37000 -8401.8025 -8401.8025 -8490.1658 -8490.1658 341.97513 341.97513 23804.965 23804.965 -351.87272 -351.87272 Loop time of 11.0473 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.069 hours/ns, 90.520 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.805 | 10.805 | 10.805 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056012 | 0.056012 | 0.056012 | 0.0 | 0.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 1.38 Other | | 0.03367 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321838 ave 321838 max 321838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321838 Ave neighs/atom = 160.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.372985256515, Press = -2.11247600587241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8401.8025 -8401.8025 -8490.1658 -8490.1658 341.97513 341.97513 23804.965 23804.965 -351.87272 -351.87272 38000 -8406.2052 -8406.2052 -8491.3675 -8491.3675 329.58704 329.58704 23795.926 23795.926 -41.601694 -41.601694 Loop time of 12.3617 on 1 procs for 1000 steps with 2000 atoms Performance: 6.989 ns/day, 3.434 hours/ns, 80.895 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.008 | 12.008 | 12.008 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 1.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17261 | 0.17261 | 0.17261 | 0.0 | 1.40 Other | | 0.03436 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321522 ave 321522 max 321522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321522 Ave neighs/atom = 160.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.421088389273, Press = 0.0229586691046422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8406.2052 -8406.2052 -8491.3675 -8491.3675 329.58704 329.58704 23795.926 23795.926 -41.601694 -41.601694 39000 -8402.4232 -8402.4232 -8488.4148 -8488.4148 332.79613 332.79613 23779.561 23779.561 1769.4982 1769.4982 Loop time of 11.5834 on 1 procs for 1000 steps with 2000 atoms Performance: 7.459 ns/day, 3.218 hours/ns, 86.331 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.251 | 11.251 | 11.251 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096576 | 0.096576 | 0.096576 | 0.0 | 0.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 1.92 Other | | 0.01359 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321788 ave 321788 max 321788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321788 Ave neighs/atom = 160.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.485798595326, Press = -2.30915664430189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8402.4232 -8402.4232 -8488.4148 -8488.4148 332.79613 332.79613 23779.561 23779.561 1769.4982 1769.4982 40000 -8406.6859 -8406.6859 -8492.5612 -8492.5612 332.34608 332.34608 23807.726 23807.726 -843.78838 -843.78838 Loop time of 10.8686 on 1 procs for 1000 steps with 2000 atoms Performance: 7.949 ns/day, 3.019 hours/ns, 92.008 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078797 | 0.078797 | 0.078797 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13306 | 0.13306 | 0.13306 | 0.0 | 1.22 Other | | 0.01356 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321828 ave 321828 max 321828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321828 Ave neighs/atom = 160.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.596590974623, Press = -1.47721405984427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8406.6859 -8406.6859 -8492.5612 -8492.5612 332.34608 332.34608 23807.726 23807.726 -843.78838 -843.78838 41000 -8404.4305 -8404.4305 -8490.2726 -8490.2726 332.21768 332.21768 23774.359 23774.359 1275.002 1275.002 Loop time of 10.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 8.208 ns/day, 2.924 hours/ns, 95.004 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.107 | 10.107 | 10.107 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.3277 | 0.3277 | 0.3277 | 0.0 | 3.11 Other | | 0.05351 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321736 ave 321736 max 321736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321736 Ave neighs/atom = 160.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.588551906288, Press = -0.931560657860781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8404.4305 -8404.4305 -8490.2726 -8490.2726 332.21768 332.21768 23774.359 23774.359 1275.002 1275.002 42000 -8404.9165 -8404.9165 -8492.934 -8492.934 340.63695 340.63695 23808.598 23808.598 -950.41004 -950.41004 Loop time of 12.1244 on 1 procs for 1000 steps with 2000 atoms Performance: 7.126 ns/day, 3.368 hours/ns, 82.478 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.75 | 11.75 | 11.75 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.76 Other | | 0.0539 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321698 ave 321698 max 321698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321698 Ave neighs/atom = 160.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.583713023098, Press = -2.82303090742151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8404.9165 -8404.9165 -8492.934 -8492.934 340.63695 340.63695 23808.598 23808.598 -950.41004 -950.41004 43000 -8408.0708 -8408.0708 -8491.7374 -8491.7374 323.79817 323.79817 23795.408 23795.408 -492.10758 -492.10758 Loop time of 13.1413 on 1 procs for 1000 steps with 2000 atoms Performance: 6.575 ns/day, 3.650 hours/ns, 76.096 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076762 | 0.076762 | 0.076762 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19284 | 0.19284 | 0.19284 | 0.0 | 1.47 Other | | 0.014 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321770 ave 321770 max 321770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321770 Ave neighs/atom = 160.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.564400913383, Press = 0.941373563440602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8408.0708 -8408.0708 -8491.7374 -8491.7374 323.79817 323.79817 23795.408 23795.408 -492.10758 -492.10758 44000 -8402.8931 -8402.8931 -8491.3199 -8491.3199 342.22082 342.22082 23782.104 23782.104 1000.3225 1000.3225 Loop time of 12.357 on 1 procs for 1000 steps with 2000 atoms Performance: 6.992 ns/day, 3.433 hours/ns, 80.926 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090562 | 0.090562 | 0.090562 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20073 | 0.20073 | 0.20073 | 0.0 | 1.62 Other | | 0.123 | | | 1.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321572 ave 321572 max 321572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321572 Ave neighs/atom = 160.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.536034565424, Press = -3.04957664191409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8402.8931 -8402.8931 -8491.3199 -8491.3199 342.22082 342.22082 23782.104 23782.104 1000.3225 1000.3225 45000 -8404.7861 -8404.7861 -8493.0194 -8493.0194 341.47219 341.47219 23824.748 23824.748 -2013.2892 -2013.2892 Loop time of 12.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 7.125 ns/day, 3.368 hours/ns, 82.466 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035402 | 0.035402 | 0.035402 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 1.24 Other | | 0.0132 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322012 ave 322012 max 322012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322012 Ave neighs/atom = 161.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.542850451253, Press = 0.0709172875854131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8404.7861 -8404.7861 -8493.0194 -8493.0194 341.47219 341.47219 23824.748 23824.748 -2013.2892 -2013.2892 46000 -8401.4038 -8401.4038 -8488.7353 -8488.7353 337.98193 337.98193 23764.652 23764.652 2333.5785 2333.5785 Loop time of 11.9852 on 1 procs for 1000 steps with 2000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.436 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084938 | 0.084938 | 0.084938 | 0.0 | 0.71 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.1687 | 0.1687 | 0.1687 | 0.0 | 1.41 Other | | 0.04315 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321258 ave 321258 max 321258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321258 Ave neighs/atom = 160.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.541763151968, Press = -1.89280746578611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8401.4038 -8401.4038 -8488.7353 -8488.7353 337.98193 337.98193 23764.652 23764.652 2333.5785 2333.5785 47000 -8406.5874 -8406.5874 -8491.2773 -8491.2773 327.75873 327.75873 23800.718 23800.718 -473.52514 -473.52514 Loop time of 11.0204 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.741 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.783 | 10.783 | 10.783 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055178 | 0.055178 | 0.055178 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16924 | 0.16924 | 0.16924 | 0.0 | 1.54 Other | | 0.01292 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321878 ave 321878 max 321878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321878 Ave neighs/atom = 160.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.589025183579, Press = -1.6845581647562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8406.5874 -8406.5874 -8491.2773 -8491.2773 327.75873 327.75873 23800.718 23800.718 -473.52514 -473.52514 48000 -8404.2865 -8404.2865 -8488.8206 -8488.8206 327.15564 327.15564 23795.537 23795.537 134.8759 134.8759 Loop time of 7.95621 on 1 procs for 1000 steps with 2000 atoms Performance: 10.859 ns/day, 2.210 hours/ns, 125.688 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7971 | 7.7971 | 7.7971 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054915 | 0.054915 | 0.054915 | 0.0 | 0.69 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.090002 | 0.090002 | 0.090002 | 0.0 | 1.13 Other | | 0.01414 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321560 ave 321560 max 321560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321560 Ave neighs/atom = 160.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.633940347942, Press = -0.670955988078032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8404.2865 -8404.2865 -8488.8206 -8488.8206 327.15564 327.15564 23795.537 23795.537 134.8759 134.8759 49000 -8411.0839 -8411.0839 -8494.6952 -8494.6952 323.58424 323.58424 23773.735 23773.735 602.7972 602.7972 Loop time of 12.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 7.163 ns/day, 3.350 hours/ns, 82.907 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.822 | 11.822 | 11.822 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055182 | 0.055182 | 0.055182 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 1.25 Other | | 0.0332 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321480 ave 321480 max 321480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321480 Ave neighs/atom = 160.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591319732634, Press = -1.4191073739227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8411.0839 -8411.0839 -8494.6952 -8494.6952 323.58424 323.58424 23773.735 23773.735 602.7972 602.7972 50000 -8404.1901 -8404.1901 -8488.8268 -8488.8268 327.55302 327.55302 23819.965 23819.965 -1264.9353 -1264.9353 Loop time of 8.462 on 1 procs for 1000 steps with 2000 atoms Performance: 10.210 ns/day, 2.351 hours/ns, 118.175 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2393 | 8.2393 | 8.2393 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056989 | 0.056989 | 0.056989 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 1.80 Other | | 0.01357 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322194 ave 322194 max 322194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322194 Ave neighs/atom = 161.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.549393926968, Press = -0.251546009412944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8404.1901 -8404.1901 -8488.8268 -8488.8268 327.55302 327.55302 23819.965 23819.965 -1264.9353 -1264.9353 51000 -8408.8894 -8408.8894 -8493.1382 -8493.1382 326.05138 326.05138 23734.01 23734.01 3741.0433 3741.0433 Loop time of 8.53532 on 1 procs for 1000 steps with 2000 atoms Performance: 10.123 ns/day, 2.371 hours/ns, 117.160 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2959 | 8.2959 | 8.2959 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075287 | 0.075287 | 0.075287 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13067 | 0.13067 | 0.13067 | 0.0 | 1.53 Other | | 0.03339 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321126 ave 321126 max 321126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321126 Ave neighs/atom = 160.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.470967271317, Press = -1.17915157588255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8408.8894 -8408.8894 -8493.1382 -8493.1382 326.05138 326.05138 23734.01 23734.01 3741.0433 3741.0433 52000 -8405.6077 -8405.6077 -8489.8667 -8489.8667 326.09094 326.09094 23832.616 23832.616 -2593.4385 -2593.4385 Loop time of 11.2335 on 1 procs for 1000 steps with 2000 atoms Performance: 7.691 ns/day, 3.120 hours/ns, 89.019 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.02 | 11.02 | 11.02 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070619 | 0.070619 | 0.070619 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12934 | 0.12934 | 0.12934 | 0.0 | 1.15 Other | | 0.01315 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323304 ave 323304 max 323304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323304 Ave neighs/atom = 161.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46948700357, Press = -2.39467732141767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8405.6077 -8405.6077 -8489.8667 -8489.8667 326.09094 326.09094 23832.616 23832.616 -2593.4385 -2593.4385 53000 -8404.7737 -8404.7737 -8489.6283 -8489.6283 328.39586 328.39586 23781.305 23781.305 1270.8691 1270.8691 Loop time of 10.7624 on 1 procs for 1000 steps with 2000 atoms Performance: 8.028 ns/day, 2.990 hours/ns, 92.916 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055323 | 0.055323 | 0.055323 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20931 | 0.20931 | 0.20931 | 0.0 | 1.94 Other | | 0.01314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320510 ave 320510 max 320510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320510 Ave neighs/atom = 160.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.497079424494, Press = -0.342294469657397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8404.7737 -8404.7737 -8489.6283 -8489.6283 328.39586 328.39586 23781.305 23781.305 1270.8691 1270.8691 54000 -8408.0602 -8408.0602 -8491.651 -8491.651 323.50518 323.50518 23792.636 23792.636 -295.69629 -295.69629 Loop time of 11.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.866 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.99 Other | | 0.03303 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321862 ave 321862 max 321862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321862 Ave neighs/atom = 160.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.535563917977, Press = -1.4654442052775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8408.0602 -8408.0602 -8491.651 -8491.651 323.50518 323.50518 23792.636 23792.636 -295.69629 -295.69629 55000 -8404.7469 -8404.7469 -8489.7561 -8489.7561 328.99454 328.99454 23793.949 23793.949 63.020236 63.020236 Loop time of 9.09404 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.962 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8966 | 8.8966 | 8.8966 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054518 | 0.054518 | 0.054518 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1295 | 0.1295 | 0.1295 | 0.0 | 1.42 Other | | 0.0134 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321730 ave 321730 max 321730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321730 Ave neighs/atom = 160.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.542560775977, Press = -0.990707453187149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8404.7469 -8404.7469 -8489.7561 -8489.7561 328.99454 328.99454 23793.949 23793.949 63.020236 63.020236 56000 -8408.613 -8408.613 -8492.1455 -8492.1455 323.2797 323.2797 23783.029 23783.029 542.42199 542.42199 Loop time of 9.95481 on 1 procs for 1000 steps with 2000 atoms Performance: 8.679 ns/day, 2.765 hours/ns, 100.454 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7185 | 9.7185 | 9.7185 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074782 | 0.074782 | 0.074782 | 0.0 | 0.75 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.10848 | 0.10848 | 0.10848 | 0.0 | 1.09 Other | | 0.05298 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321622 ave 321622 max 321622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321622 Ave neighs/atom = 160.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456524285008, Press = -1.45985473226326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8408.613 -8408.613 -8492.1455 -8492.1455 323.2797 323.2797 23783.029 23783.029 542.42199 542.42199 57000 -8403.7842 -8403.7842 -8491.5172 -8491.5172 339.53598 339.53598 23805.329 23805.329 -487.15986 -487.15986 Loop time of 10.0671 on 1 procs for 1000 steps with 2000 atoms Performance: 8.582 ns/day, 2.796 hours/ns, 99.334 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8503 | 9.8503 | 9.8503 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035161 | 0.035161 | 0.035161 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16801 | 0.16801 | 0.16801 | 0.0 | 1.67 Other | | 0.01361 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321858 ave 321858 max 321858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321858 Ave neighs/atom = 160.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423273662791, Press = -1.16994163693157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8403.7842 -8403.7842 -8491.5172 -8491.5172 339.53598 339.53598 23805.329 23805.329 -487.15986 -487.15986 58000 -8408.972 -8408.972 -8492.3402 -8492.3402 322.64361 322.64361 23773.281 23773.281 1302.0401 1302.0401 Loop time of 11.0556 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.452 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054807 | 0.054807 | 0.054807 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18881 | 0.18881 | 0.18881 | 0.0 | 1.71 Other | | 0.03265 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321944 ave 321944 max 321944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321944 Ave neighs/atom = 160.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416221127239, Press = -0.741686667430614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8408.972 -8408.972 -8492.3402 -8492.3402 322.64361 322.64361 23773.281 23773.281 1302.0401 1302.0401 59000 -8404.547 -8404.547 -8489.2838 -8489.2838 327.94032 327.94032 23807.459 23807.459 -528.25774 -528.25774 Loop time of 9.75849 on 1 procs for 1000 steps with 2000 atoms Performance: 8.854 ns/day, 2.711 hours/ns, 102.475 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5312 | 9.5312 | 9.5312 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035356 | 0.035356 | 0.035356 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 1.32 Other | | 0.0635 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322206 ave 322206 max 322206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322206 Ave neighs/atom = 161.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384710271713, Press = -1.93166995486896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8404.547 -8404.547 -8489.2838 -8489.2838 327.94032 327.94032 23807.459 23807.459 -528.25774 -528.25774 60000 -8408.8979 -8408.8979 -8495.0906 -8495.0906 333.57489 333.57489 23797.973 23797.973 -649.36196 -649.36196 Loop time of 9.11938 on 1 procs for 1000 steps with 2000 atoms Performance: 9.474 ns/day, 2.533 hours/ns, 109.657 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9727 | 8.9727 | 8.9727 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045213 | 0.045213 | 0.045213 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088386 | 0.088386 | 0.088386 | 0.0 | 0.97 Other | | 0.01309 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321478 ave 321478 max 321478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321478 Ave neighs/atom = 160.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23793.7080069162 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0