# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.252865672111511*${_u_distance} variable latticeconst_converted equal 5.252865672111511*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25286567211151 Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5287 52.5287 52.5287) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000437021 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144940.209626461 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144940.209626461*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144940.209626461 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -202.42117 -202.42117 -374.63018 -374.63018 333.15 333.15 144940.21 144940.21 1269.0716 1269.0716 1000 -30.724232 -30.724232 -193.10496 -193.10496 314.13653 314.13653 199350.08 199350.08 2021.9104 2021.9104 Loop time of 15.4989 on 1 procs for 1000 steps with 4000 atoms Performance: 5.575 ns/day, 4.305 hours/ns, 64.521 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.592 | 14.592 | 14.592 | 0.0 | 94.15 Neigh | 0.38345 | 0.38345 | 0.38345 | 0.0 | 2.47 Comm | 0.091743 | 0.091743 | 0.091743 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.41357 | 0.41357 | 0.41357 | 0.0 | 2.67 Other | | 0.01813 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351770 ave 351770 max 351770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351770 Ave neighs/atom = 87.9425 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30.724232 -30.724232 -193.10496 -193.10496 314.13653 314.13653 199350.08 199350.08 2021.9104 2021.9104 2000 23.376334 23.376334 -146.50282 -146.50282 328.64275 328.64275 262179.87 262179.87 1002.2266 1002.2266 Loop time of 11.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 7.428 ns/day, 3.231 hours/ns, 85.967 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 93.25 Neigh | 0.38411 | 0.38411 | 0.38411 | 0.0 | 3.30 Comm | 0.078931 | 0.078931 | 0.078931 | 0.0 | 0.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26385 | 0.26385 | 0.26385 | 0.0 | 2.27 Other | | 0.05771 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266218 ave 266218 max 266218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266218 Ave neighs/atom = 66.5545 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 23.376334 23.376334 -146.50282 -146.50282 328.64275 328.64275 262179.87 262179.87 1002.2266 1002.2266 3000 48.762516 48.762516 -119.19967 -119.19967 324.93424 324.93424 324751.6 324751.6 623.01579 623.01579 Loop time of 9.39716 on 1 procs for 1000 steps with 4000 atoms Performance: 9.194 ns/day, 2.610 hours/ns, 106.415 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6802 | 8.6802 | 8.6802 | 0.0 | 92.37 Neigh | 0.33037 | 0.33037 | 0.33037 | 0.0 | 3.52 Comm | 0.035236 | 0.035236 | 0.035236 | 0.0 | 0.37 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.33393 | 0.33393 | 0.33393 | 0.0 | 3.55 Other | | 0.01738 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215786 ave 215786 max 215786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215786 Ave neighs/atom = 53.9465 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 48.762516 48.762516 -119.19967 -119.19967 324.93424 324.93424 324751.6 324751.6 623.01579 623.01579 4000 72.453509 72.453509 -99.186193 -99.186193 332.04864 332.04864 391482.45 391482.45 467.41676 467.41676 Loop time of 8.54397 on 1 procs for 1000 steps with 4000 atoms Performance: 10.112 ns/day, 2.373 hours/ns, 117.042 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8115 | 7.8115 | 7.8115 | 0.0 | 91.43 Neigh | 0.29031 | 0.29031 | 0.29031 | 0.0 | 3.40 Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 0.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35225 | 0.35225 | 0.35225 | 0.0 | 4.12 Other | | 0.03695 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178200 ave 178200 max 178200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178200 Ave neighs/atom = 44.55 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 72.453509 72.453509 -99.186193 -99.186193 332.04864 332.04864 391482.45 391482.45 467.41676 467.41676 5000 90.714173 90.714173 -83.691883 -83.691883 337.40034 337.40034 468147.97 468147.97 387.50609 387.50609 Loop time of 7.35965 on 1 procs for 1000 steps with 4000 atoms Performance: 11.740 ns/day, 2.044 hours/ns, 135.876 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6883 | 6.6883 | 6.6883 | 0.0 | 90.88 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 2.83 Comm | 0.031396 | 0.031396 | 0.031396 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39459 | 0.39459 | 0.39459 | 0.0 | 5.36 Other | | 0.03696 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149142 ave 149142 max 149142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149142 Ave neighs/atom = 37.2855 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.748813744854, Press = 383.173472468484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 90.714173 90.714173 -83.691883 -83.691883 337.40034 337.40034 468147.97 468147.97 387.50609 387.50609 6000 101.16662 101.16662 -69.787025 -69.787025 330.72142 330.72142 556938.53 556938.53 310.40331 310.40331 Loop time of 5.69789 on 1 procs for 1000 steps with 4000 atoms Performance: 15.164 ns/day, 1.583 hours/ns, 175.504 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0816 | 5.0816 | 5.0816 | 0.0 | 89.18 Neigh | 0.17376 | 0.17376 | 0.17376 | 0.0 | 3.05 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37711 | 0.37711 | 0.37711 | 0.0 | 6.62 Other | | 0.01643 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3869 ave 3869 max 3869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125108 ave 125108 max 125108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125108 Ave neighs/atom = 31.277 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371760069747, Press = 350.075449886002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 101.16662 101.16662 -69.787025 -69.787025 330.72142 330.72142 556938.53 556938.53 310.40331 310.40331 7000 112.62456 112.62456 -60.1096 -60.1096 334.16595 334.16595 660808.08 660808.08 253.52098 253.52098 Loop time of 5.65805 on 1 procs for 1000 steps with 4000 atoms Performance: 15.270 ns/day, 1.572 hours/ns, 176.739 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.02 | 5.02 | 5.02 | 0.0 | 88.72 Neigh | 0.17096 | 0.17096 | 0.17096 | 0.0 | 3.02 Comm | 0.048553 | 0.048553 | 0.048553 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36166 | 0.36166 | 0.36166 | 0.0 | 6.39 Other | | 0.0568 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3600 ave 3600 max 3600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105506 ave 105506 max 105506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105506 Ave neighs/atom = 26.3765 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.265605271428, Press = 320.273449363483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 112.62456 112.62456 -60.1096 -60.1096 334.16595 334.16595 660808.08 660808.08 253.52098 253.52098 8000 120.56128 120.56128 -51.465555 -51.465555 332.79758 332.79758 781736.87 781736.87 215.85088 215.85088 Loop time of 4.62323 on 1 procs for 1000 steps with 4000 atoms Performance: 18.688 ns/day, 1.284 hours/ns, 216.299 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9597 | 3.9597 | 3.9597 | 0.0 | 85.65 Neigh | 0.3052 | 0.3052 | 0.3052 | 0.0 | 6.60 Comm | 0.046455 | 0.046455 | 0.046455 | 0.0 | 1.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25605 | 0.25605 | 0.25605 | 0.0 | 5.54 Other | | 0.05576 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89490 ave 89490 max 89490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89490 Ave neighs/atom = 22.3725 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.311642995154, Press = 293.873643442998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 120.56128 120.56128 -51.465555 -51.465555 332.79758 332.79758 781736.87 781736.87 215.85088 215.85088 9000 127.65303 127.65303 -43.134257 -43.134257 330.39958 330.39958 925448.13 925448.13 193.73307 193.73307 Loop time of 3.93712 on 1 procs for 1000 steps with 4000 atoms Performance: 21.945 ns/day, 1.094 hours/ns, 253.993 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4271 | 3.4271 | 3.4271 | 0.0 | 87.05 Neigh | 0.18346 | 0.18346 | 0.18346 | 0.0 | 4.66 Comm | 0.054718 | 0.054718 | 0.054718 | 0.0 | 1.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2561 | 0.2561 | 0.2561 | 0.0 | 6.50 Other | | 0.01571 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76408 ave 76408 max 76408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76408 Ave neighs/atom = 19.102 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195477545122, Press = 272.206946970261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 127.65303 127.65303 -43.134257 -43.134257 330.39958 330.39958 925448.13 925448.13 193.73307 193.73307 10000 135.30295 135.30295 -37.327766 -37.327766 333.96582 333.96582 1093160.7 1093160.7 157.40734 157.40734 Loop time of 3.73993 on 1 procs for 1000 steps with 4000 atoms Performance: 23.102 ns/day, 1.039 hours/ns, 267.385 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9941 | 2.9941 | 2.9941 | 0.0 | 80.06 Neigh | 0.30214 | 0.30214 | 0.30214 | 0.0 | 8.08 Comm | 0.043373 | 0.043373 | 0.043373 | 0.0 | 1.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36483 | 0.36483 | 0.36483 | 0.0 | 9.76 Other | | 0.03544 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2887 ave 2887 max 2887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64820 ave 64820 max 64820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64820 Ave neighs/atom = 16.205 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168689018885, Press = 252.354867987152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 135.30295 135.30295 -37.327766 -37.327766 333.96582 333.96582 1093160.7 1093160.7 157.40734 157.40734 11000 137.38581 137.38581 -32.454437 -32.454437 328.56748 328.56748 1291106.8 1291106.8 132.83616 132.83616 Loop time of 3.58055 on 1 procs for 1000 steps with 4000 atoms Performance: 24.130 ns/day, 0.995 hours/ns, 279.287 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0307 | 3.0307 | 3.0307 | 0.0 | 84.64 Neigh | 0.12152 | 0.12152 | 0.12152 | 0.0 | 3.39 Comm | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.61 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37101 | 0.37101 | 0.37101 | 0.0 | 10.36 Other | | 0.03529 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2741 ave 2741 max 2741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55050 ave 55050 max 55050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55050 Ave neighs/atom = 13.7625 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203093609321, Press = 234.928572548005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 137.38581 137.38581 -32.454437 -32.454437 328.56748 328.56748 1291106.8 1291106.8 132.83616 132.83616 12000 144.73195 144.73195 -26.73753 -26.73753 331.71933 331.71933 1525053.4 1525053.4 112.91152 112.91152 Loop time of 3.0071 on 1 procs for 1000 steps with 4000 atoms Performance: 28.732 ns/day, 0.835 hours/ns, 332.546 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 82.43 Neigh | 0.14691 | 0.14691 | 0.14691 | 0.0 | 4.89 Comm | 0.060684 | 0.060684 | 0.060684 | 0.0 | 2.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30569 | 0.30569 | 0.30569 | 0.0 | 10.17 Other | | 0.0149 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46988 ave 46988 max 46988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46988 Ave neighs/atom = 11.747 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192888860236, Press = 219.412775440133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 144.73195 144.73195 -26.73753 -26.73753 331.71933 331.71933 1525053.4 1525053.4 112.91152 112.91152 13000 146.69259 146.69259 -23.363398 -23.363398 328.98484 328.98484 1799626.2 1799626.2 97.703081 97.703081 Loop time of 2.79314 on 1 procs for 1000 steps with 4000 atoms Performance: 30.933 ns/day, 0.776 hours/ns, 358.020 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.216 | 2.216 | 2.216 | 0.0 | 79.34 Neigh | 0.1779 | 0.1779 | 0.1779 | 0.0 | 6.37 Comm | 0.040036 | 0.040036 | 0.040036 | 0.0 | 1.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32435 | 0.32435 | 0.32435 | 0.0 | 11.61 Other | | 0.03478 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2403 ave 2403 max 2403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39998 ave 39998 max 39998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39998 Ave neighs/atom = 9.9995 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17803050963, Press = 205.336639103842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 146.69259 146.69259 -23.363398 -23.363398 328.98484 328.98484 1799626.2 1799626.2 97.703081 97.703081 14000 152.98369 152.98369 -19.695376 -19.695376 334.05936 334.05936 2121213.4 2121213.4 84.287834 84.287834 Loop time of 2.39339 on 1 procs for 1000 steps with 4000 atoms Performance: 36.099 ns/day, 0.665 hours/ns, 417.817 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.901 | 1.901 | 1.901 | 0.0 | 79.43 Neigh | 0.12282 | 0.12282 | 0.12282 | 0.0 | 5.13 Comm | 0.039 | 0.039 | 0.039 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31582 | 0.31582 | 0.31582 | 0.0 | 13.20 Other | | 0.01472 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2230 ave 2230 max 2230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33630 ave 33630 max 33630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33630 Ave neighs/atom = 8.4075 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.040028628627, Press = 192.562351946809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.468 | 5.468 | 5.468 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 152.98369 152.98369 -19.695376 -19.695376 334.05936 334.05936 2121213.4 2121213.4 84.287834 84.287834 15000 154.12433 154.12433 -17.859761 -17.859761 332.71489 332.71489 2504331.6 2504331.6 68.731089 68.731089 Loop time of 2.41396 on 1 procs for 1000 steps with 4000 atoms Performance: 35.792 ns/day, 0.671 hours/ns, 414.257 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8147 | 1.8147 | 1.8147 | 0.0 | 75.18 Neigh | 0.13305 | 0.13305 | 0.13305 | 0.0 | 5.51 Comm | 0.058026 | 0.058026 | 0.058026 | 0.0 | 2.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37376 | 0.37376 | 0.37376 | 0.0 | 15.48 Other | | 0.03439 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2096 ave 2096 max 2096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28628 ave 28628 max 28628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28628 Ave neighs/atom = 7.157 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.068367010569, Press = 181.1241395423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 154.12433 154.12433 -17.859761 -17.859761 332.71489 332.71489 2504331.6 2504331.6 68.731089 68.731089 16000 157.17323 157.17323 -14.835359 -14.835359 332.76229 332.76229 2954657.8 2954657.8 59.950016 59.950016 Loop time of 1.38842 on 1 procs for 1000 steps with 4000 atoms Performance: 62.229 ns/day, 0.386 hours/ns, 720.241 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0329 | 1.0329 | 1.0329 | 0.0 | 74.39 Neigh | 0.11456 | 0.11456 | 0.11456 | 0.0 | 8.25 Comm | 0.0568 | 0.0568 | 0.0568 | 0.0 | 4.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17046 | 0.17046 | 0.17046 | 0.0 | 12.28 Other | | 0.01371 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1967 ave 1967 max 1967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 6.024 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.079059897711, Press = 170.699108893308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 157.17323 157.17323 -14.835359 -14.835359 332.76229 332.76229 2954657.8 2954657.8 59.950016 59.950016 17000 161.0095 161.0095 -12.356741 -12.356741 335.38874 335.38874 3482956.1 3482956.1 50.734338 50.734338 Loop time of 1.85877 on 1 procs for 1000 steps with 4000 atoms Performance: 46.482 ns/day, 0.516 hours/ns, 537.989 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 66.31 Neigh | 0.13958 | 0.13958 | 0.13958 | 0.0 | 7.51 Comm | 0.036605 | 0.036605 | 0.036605 | 0.0 | 1.97 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37593 | 0.37593 | 0.37593 | 0.0 | 20.22 Other | | 0.07415 | | | 3.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1857 ave 1857 max 1857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20572 ave 20572 max 20572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20572 Ave neighs/atom = 5.143 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.074580413224, Press = 161.173538736489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 161.0095 161.0095 -12.356741 -12.356741 335.38874 335.38874 3482956.1 3482956.1 50.734338 50.734338 18000 164.26057 164.26057 -10.072267 -10.072267 337.25869 337.25869 4104985 4104985 45.053988 45.053988 Loop time of 1.59118 on 1 procs for 1000 steps with 4000 atoms Performance: 54.299 ns/day, 0.442 hours/ns, 628.466 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 72.16 Neigh | 0.12516 | 0.12516 | 0.12516 | 0.0 | 7.87 Comm | 0.03527 | 0.03527 | 0.03527 | 0.0 | 2.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24895 | 0.24895 | 0.24895 | 0.0 | 15.65 Other | | 0.03354 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17360 ave 17360 max 17360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17360 Ave neighs/atom = 4.34 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.065819091297, Press = 152.475175593323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 164.26057 164.26057 -10.072267 -10.072267 337.25869 337.25869 4104985 4104985 45.053988 45.053988 19000 161.6841 161.6841 -8.5965282 -8.5965282 329.41943 329.41943 4839995.8 4839995.8 37.682891 37.682891 Loop time of 1.54562 on 1 procs for 1000 steps with 4000 atoms Performance: 55.900 ns/day, 0.429 hours/ns, 646.987 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 72.73 Neigh | 0.083701 | 0.083701 | 0.083701 | 0.0 | 5.42 Comm | 0.034626 | 0.034626 | 0.034626 | 0.0 | 2.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28986 | 0.28986 | 0.28986 | 0.0 | 18.75 Other | | 0.01331 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14954 ave 14954 max 14954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14954 Ave neighs/atom = 3.7385 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973292668872, Press = 144.526824903743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 161.6841 161.6841 -8.5965282 -8.5965282 329.41943 329.41943 4839995.8 4839995.8 37.682891 37.682891 20000 164.41751 164.41751 -7.4366525 -7.4366525 332.46353 332.46353 5703750.8 5703750.8 31.417276 31.417276 Loop time of 1.49813 on 1 procs for 1000 steps with 4000 atoms Performance: 57.672 ns/day, 0.416 hours/ns, 667.499 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9937 | 0.9937 | 0.9937 | 0.0 | 66.33 Neigh | 0.10495 | 0.10495 | 0.10495 | 0.0 | 7.01 Comm | 0.034018 | 0.034018 | 0.034018 | 0.0 | 2.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33206 | 0.33206 | 0.33206 | 0.0 | 22.17 Other | | 0.03336 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1495 ave 1495 max 1495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12594 ave 12594 max 12594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12594 Ave neighs/atom = 3.1485 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.014781458508, Press = 137.229735099708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 164.41751 164.41751 -7.4366525 -7.4366525 332.46353 332.46353 5703750.8 5703750.8 31.417276 31.417276 21000 166.11137 166.11137 -6.8275182 -6.8275182 334.562 334.562 6720699.6 6720699.6 26.911805 26.911805 Loop time of 1.30679 on 1 procs for 1000 steps with 4000 atoms Performance: 66.116 ns/day, 0.363 hours/ns, 765.236 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78109 | 0.78109 | 0.78109 | 0.0 | 59.77 Neigh | 0.14275 | 0.14275 | 0.14275 | 0.0 | 10.92 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 1.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35558 | 0.35558 | 0.35558 | 0.0 | 27.21 Other | | 0.01352 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1386 ave 1386 max 1386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10880 ave 10880 max 10880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10880 Ave neighs/atom = 2.72 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.006758279429, Press = 130.522298835839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.657 | 5.657 | 5.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 166.11137 166.11137 -6.8275182 -6.8275182 334.562 334.562 6720699.6 6720699.6 26.911805 26.911805 22000 169.08057 169.08057 -5.3331294 -5.3331294 337.41512 337.41512 7913512.7 7913512.7 23.463471 23.463471 Loop time of 1.20849 on 1 procs for 1000 steps with 4000 atoms Performance: 71.494 ns/day, 0.336 hours/ns, 827.479 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72723 | 0.72723 | 0.72723 | 0.0 | 60.18 Neigh | 0.061314 | 0.061314 | 0.061314 | 0.0 | 5.07 Comm | 0.052873 | 0.052873 | 0.052873 | 0.0 | 4.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35377 | 0.35377 | 0.35377 | 0.0 | 29.27 Other | | 0.01327 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1309 ave 1309 max 1309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9284 ave 9284 max 9284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9284 Ave neighs/atom = 2.321 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948297716194, Press = 124.338792678182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.702 | 5.702 | 5.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 169.08057 169.08057 -5.3331294 -5.3331294 337.41512 337.41512 7913512.7 7913512.7 23.463471 23.463471 23000 169.26291 169.26291 -4.6868155 -4.6868155 336.51754 336.51754 9326199.9 9326199.9 19.569575 19.569575 Loop time of 1.15844 on 1 procs for 1000 steps with 4000 atoms Performance: 74.583 ns/day, 0.322 hours/ns, 863.231 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71778 | 0.71778 | 0.71778 | 0.0 | 61.96 Neigh | 0.08098 | 0.08098 | 0.08098 | 0.0 | 6.99 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33426 | 0.33426 | 0.33426 | 0.0 | 28.85 Other | | 0.01299 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1225 ave 1225 max 1225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7862 ave 7862 max 7862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7862 Ave neighs/atom = 1.9655 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98845202899, Press = 118.647586108701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 169.26291 169.26291 -4.6868155 -4.6868155 336.51754 336.51754 9326199.9 9326199.9 19.569575 19.569575 24000 163.05747 163.05747 -4.0955499 -4.0955499 323.36886 323.36886 10977649 10977649 15.97099 15.97099 Loop time of 1.07991 on 1 procs for 1000 steps with 4000 atoms Performance: 80.006 ns/day, 0.300 hours/ns, 926.000 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64398 | 0.64398 | 0.64398 | 0.0 | 59.63 Neigh | 0.079939 | 0.079939 | 0.079939 | 0.0 | 7.40 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 1.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33159 | 0.33159 | 0.33159 | 0.0 | 30.70 Other | | 0.01263 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6442 ave 6442 max 6442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6442 Ave neighs/atom = 1.6105 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.971251258197, Press = 113.377159669757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.803 | 5.803 | 5.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 163.05747 163.05747 -4.0955499 -4.0955499 323.36886 323.36886 10977649 10977649 15.97099 15.97099 25000 168.5349 168.5349 -3.3786508 -3.3786508 332.57842 332.57842 12920267 12920267 14.2308 14.2308 Loop time of 1.06535 on 1 procs for 1000 steps with 4000 atoms Performance: 81.100 ns/day, 0.296 hours/ns, 938.657 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7065 | 0.7065 | 0.7065 | 0.0 | 66.32 Neigh | 0.08048 | 0.08048 | 0.08048 | 0.0 | 7.55 Comm | 0.011693 | 0.011693 | 0.011693 | 0.0 | 1.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25386 | 0.25386 | 0.25386 | 0.0 | 23.83 Other | | 0.01278 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5484 ave 5484 max 5484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5484 Ave neighs/atom = 1.371 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946659596151, Press = 108.500742137349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 168.5349 168.5349 -3.3786508 -3.3786508 332.57842 332.57842 12920267 12920267 14.2308 14.2308 26000 169.32216 169.32216 -2.8863974 -2.8863974 333.14913 333.14913 15197083 15197083 12.054579 12.054579 Loop time of 1.01075 on 1 procs for 1000 steps with 4000 atoms Performance: 85.481 ns/day, 0.281 hours/ns, 989.360 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57195 | 0.57195 | 0.57195 | 0.0 | 56.59 Neigh | 0.060251 | 0.060251 | 0.060251 | 0.0 | 5.96 Comm | 0.031316 | 0.031316 | 0.031316 | 0.0 | 3.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31428 | 0.31428 | 0.31428 | 0.0 | 31.09 Other | | 0.03293 | | | 3.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4570 ave 4570 max 4570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4570 Ave neighs/atom = 1.1425 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931263097436, Press = 103.975764563691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 169.32216 169.32216 -2.8863974 -2.8863974 333.14913 333.14913 15197083 15197083 12.054579 12.054579 27000 170.31766 170.31766 -2.2862458 -2.2862458 333.91396 333.91396 17873616 17873616 10.249426 10.249426 Loop time of 0.957242 on 1 procs for 1000 steps with 4000 atoms Performance: 90.259 ns/day, 0.266 hours/ns, 1044.668 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58341 | 0.58341 | 0.58341 | 0.0 | 60.95 Neigh | 0.12098 | 0.12098 | 0.12098 | 0.0 | 12.64 Comm | 0.010712 | 0.010712 | 0.010712 | 0.0 | 1.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21001 | 0.21001 | 0.21001 | 0.0 | 21.94 Other | | 0.03211 | | | 3.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 993 ave 993 max 993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3918 ave 3918 max 3918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3918 Ave neighs/atom = 0.9795 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.953721993843, Press = 99.7737210566853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 170.31766 170.31766 -2.2862458 -2.2862458 333.91396 333.91396 17873616 17873616 10.249426 10.249426 28000 172.77231 172.77231 -2.0586613 -2.0586613 338.22236 338.22236 21013129 21013129 8.9281302 8.9281302 Loop time of 0.987846 on 1 procs for 1000 steps with 4000 atoms Performance: 87.463 ns/day, 0.274 hours/ns, 1012.304 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46394 | 0.46394 | 0.46394 | 0.0 | 46.96 Neigh | 0.062668 | 0.062668 | 0.062668 | 0.0 | 6.34 Comm | 0.030766 | 0.030766 | 0.030766 | 0.0 | 3.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39748 | 0.39748 | 0.39748 | 0.0 | 40.24 Other | | 0.03296 | | | 3.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3308 Ave neighs/atom = 0.827 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001651138544, Press = 95.863722453055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 172.77231 172.77231 -2.0586613 -2.0586613 338.22236 338.22236 21013129 21013129 8.9281302 8.9281302 29000 168.43214 168.43214 -1.6094536 -1.6094536 328.957 328.957 24721266 24721266 7.3161557 7.3161557 Loop time of 0.960718 on 1 procs for 1000 steps with 4000 atoms Performance: 89.933 ns/day, 0.267 hours/ns, 1040.888 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49203 | 0.49203 | 0.49203 | 0.0 | 51.21 Neigh | 0.064284 | 0.064284 | 0.064284 | 0.0 | 6.69 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 3.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34124 | 0.34124 | 0.34124 | 0.0 | 35.52 Other | | 0.03281 | | | 3.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 878 ave 878 max 878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2732 ave 2732 max 2732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2732 Ave neighs/atom = 0.683 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1056099535, Press = 92.2226721491007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 168.43214 168.43214 -1.6094536 -1.6094536 328.957 328.957 24721266 24721266 7.3161557 7.3161557 30000 171.26786 171.26786 -1.6539351 -1.6539351 334.52894 334.52894 29035264 29035264 6.317587 6.317587 Loop time of 0.88888 on 1 procs for 1000 steps with 4000 atoms Performance: 97.201 ns/day, 0.247 hours/ns, 1125.011 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4091 | 0.4091 | 0.4091 | 0.0 | 46.02 Neigh | 0.1059 | 0.1059 | 0.1059 | 0.0 | 11.91 Comm | 0.009882 | 0.009882 | 0.009882 | 0.0 | 1.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33179 | 0.33179 | 0.33179 | 0.0 | 37.33 Other | | 0.03218 | | | 3.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2496 Ave neighs/atom = 0.624 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.100861512854, Press = 88.8205282543318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.451 | 6.451 | 6.451 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 171.26786 171.26786 -1.6539351 -1.6539351 334.52894 334.52894 29035264 29035264 6.317587 6.317587 31000 172.70586 172.70586 -1.350671 -1.350671 336.72415 336.72415 34089443 34089443 5.388778 5.388778 Loop time of 0.892398 on 1 procs for 1000 steps with 4000 atoms Performance: 96.818 ns/day, 0.248 hours/ns, 1120.576 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44752 | 0.44752 | 0.44752 | 0.0 | 50.15 Neigh | 0.089174 | 0.089174 | 0.089174 | 0.0 | 9.99 Comm | 0.049693 | 0.049693 | 0.049693 | 0.0 | 5.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29381 | 0.29381 | 0.29381 | 0.0 | 32.92 Other | | 0.01216 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 786 ave 786 max 786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2168 Ave neighs/atom = 0.542 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.086077368651, Press = 85.6401690338745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.607 | 6.607 | 6.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 172.70586 172.70586 -1.350671 -1.350671 336.72415 336.72415 34089443 34089443 5.388778 5.388778 32000 170.9262 170.9262 -1.090256 -1.090256 332.7775 332.7775 40030300 40030300 4.5623351 4.5623351 Loop time of 0.909545 on 1 procs for 1000 steps with 4000 atoms Performance: 94.993 ns/day, 0.253 hours/ns, 1099.451 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5196 | 0.5196 | 0.5196 | 0.0 | 57.13 Neigh | 0.092889 | 0.092889 | 0.092889 | 0.0 | 10.21 Comm | 0.0096788 | 0.0096788 | 0.0096788 | 0.0 | 1.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27509 | 0.27509 | 0.27509 | 0.0 | 30.24 Other | | 0.01225 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 746 ave 746 max 746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810 Ave neighs/atom = 0.4525 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.086821176793, Press = 82.6634681151061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 170.9262 170.9262 -1.090256 -1.090256 332.7775 332.7775 40030300 40030300 4.5623351 4.5623351 33000 172.21369 172.21369 -0.89770209 -0.89770209 334.89573 334.89573 47000693 47000693 3.9176756 3.9176756 Loop time of 0.889385 on 1 procs for 1000 steps with 4000 atoms Performance: 97.146 ns/day, 0.247 hours/ns, 1124.372 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33226 | 0.33226 | 0.33226 | 0.0 | 37.36 Neigh | 0.11781 | 0.11781 | 0.11781 | 0.0 | 13.25 Comm | 0.050247 | 0.050247 | 0.050247 | 0.0 | 5.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37686 | 0.37686 | 0.37686 | 0.0 | 42.37 Other | | 0.01217 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536 Ave neighs/atom = 0.384 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.125855658464, Press = 79.8728386179149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 172.21369 172.21369 -0.89770209 -0.89770209 334.89573 334.89573 47000693 47000693 3.9176756 3.9176756 34000 166.9239 166.9239 -0.83871885 -0.83871885 324.54815 324.54815 55145104 55145104 3.2372938 3.2372938 Loop time of 0.841476 on 1 procs for 1000 steps with 4000 atoms Performance: 102.677 ns/day, 0.234 hours/ns, 1188.388 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35538 | 0.35538 | 0.35538 | 0.0 | 42.23 Neigh | 0.094963 | 0.094963 | 0.094963 | 0.0 | 11.29 Comm | 0.0084031 | 0.0084031 | 0.0084031 | 0.0 | 1.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35109 | 0.35109 | 0.35109 | 0.0 | 41.72 Other | | 0.03162 | | | 3.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1326 ave 1326 max 1326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326 Ave neighs/atom = 0.3315 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.122451492791, Press = 77.2518399985819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 166.9239 166.9239 -0.83871885 -0.83871885 324.54815 324.54815 55145104 55145104 3.2372938 3.2372938 35000 168.04014 168.04014 -0.71964503 -0.71964503 326.47725 326.47725 64650549 64650549 2.7811044 2.7811044 Loop time of 0.811671 on 1 procs for 1000 steps with 4000 atoms Performance: 106.447 ns/day, 0.225 hours/ns, 1232.026 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36354 | 0.36354 | 0.36354 | 0.0 | 44.79 Neigh | 0.11963 | 0.11963 | 0.11963 | 0.0 | 14.74 Comm | 0.0081799 | 0.0081799 | 0.0081799 | 0.0 | 1.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30912 | 0.30912 | 0.30912 | 0.0 | 38.08 Other | | 0.01118 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1126 ave 1126 max 1126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1126 Ave neighs/atom = 0.2815 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.084009034813, Press = 74.7871045175341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.697 | 7.697 | 7.697 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 168.04014 168.04014 -0.71964503 -0.71964503 326.47725 326.47725 64650549 64650549 2.7811044 2.7811044 36000 171.62841 171.62841 -0.63890395 -0.63890395 333.26279 333.26279 75801547 75801547 2.4216481 2.4216481 Loop time of 0.843345 on 1 procs for 1000 steps with 4000 atoms Performance: 102.449 ns/day, 0.234 hours/ns, 1185.754 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36282 | 0.36282 | 0.36282 | 0.0 | 43.02 Neigh | 0.14941 | 0.14941 | 0.14941 | 0.0 | 17.72 Comm | 0.028082 | 0.028082 | 0.028082 | 0.0 | 3.33 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.29158 | 0.29158 | 0.29158 | 0.0 | 34.57 Other | | 0.0114 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 948 ave 948 max 948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 948 Ave neighs/atom = 0.237 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.07388122759, Press = 72.4667024093309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.043 | 8.043 | 8.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 171.62841 171.62841 -0.63890395 -0.63890395 333.26279 333.26279 75801547 75801547 2.4216481 2.4216481 37000 170.94005 170.94005 -0.58095861 -0.58095861 331.81902 331.81902 88822626 88822626 2.0532547 2.0532547 Loop time of 0.850058 on 1 procs for 1000 steps with 4000 atoms Performance: 101.640 ns/day, 0.236 hours/ns, 1176.390 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44276 | 0.44276 | 0.44276 | 0.0 | 52.09 Neigh | 0.095544 | 0.095544 | 0.095544 | 0.0 | 11.24 Comm | 0.0079901 | 0.0079901 | 0.0079901 | 0.0 | 0.94 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27243 | 0.27243 | 0.27243 | 0.0 | 32.05 Other | | 0.03131 | | | 3.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 0.2 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.032879131204, Press = 70.2785853673586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.422 | 8.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 170.94005 170.94005 -0.58095861 -0.58095861 331.81902 331.81902 88822626 88822626 2.0532547 2.0532547 38000 173.16276 173.16276 -0.51933108 -0.51933108 335.99978 335.99978 1.040708e+08 1.040708e+08 1.7809391 1.7809391 Loop time of 0.854282 on 1 procs for 1000 steps with 4000 atoms Performance: 101.138 ns/day, 0.237 hours/ns, 1170.574 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37563 | 0.37563 | 0.37563 | 0.0 | 43.97 Neigh | 0.1458 | 0.1458 | 0.1458 | 0.0 | 17.07 Comm | 0.0079086 | 0.0079086 | 0.0079086 | 0.0 | 0.93 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31351 | 0.31351 | 0.31351 | 0.0 | 36.70 Other | | 0.0114 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 506 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 0.172 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.004816976389, Press = 68.2129867378955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.944 | 8.944 | 8.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 173.16276 173.16276 -0.51933108 -0.51933108 335.99978 335.99978 1.040708e+08 1.040708e+08 1.7809391 1.7809391 39000 168.73325 168.73325 -0.36436463 -0.36436463 327.13081 327.13081 1.2196048e+08 1.2196048e+08 1.4794676 1.4794676 Loop time of 0.86698 on 1 procs for 1000 steps with 4000 atoms Performance: 99.656 ns/day, 0.241 hours/ns, 1153.429 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.386 | 0.386 | 0.386 | 0.0 | 44.52 Neigh | 0.19087 | 0.19087 | 0.19087 | 0.0 | 22.01 Comm | 0.0075374 | 0.0075374 | 0.0075374 | 0.0 | 0.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27166 | 0.27166 | 0.27166 | 0.0 | 31.33 Other | | 0.01088 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594 Ave neighs/atom = 0.1485 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.021054550568, Press = 66.2605420078627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 168.73325 168.73325 -0.36436463 -0.36436463 327.13081 327.13081 1.2196048e+08 1.2196048e+08 1.4794676 1.4794676 40000 166.88385 166.88385 -0.35645207 -0.35645207 323.53771 323.53771 1.4278245e+08 1.4278245e+08 1.2487685 1.2487685 Loop time of 0.914077 on 1 procs for 1000 steps with 4000 atoms Performance: 94.522 ns/day, 0.254 hours/ns, 1094.000 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32797 | 0.32797 | 0.32797 | 0.0 | 35.88 Neigh | 0.27216 | 0.27216 | 0.27216 | 0.0 | 29.77 Comm | 0.028018 | 0.028018 | 0.028018 | 0.0 | 3.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 27.85 Other | | 0.0313 | | | 3.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484 Ave neighs/atom = 0.121 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964375636452, Press = 64.4122504070774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 166.88385 166.88385 -0.35645207 -0.35645207 323.53771 323.53771 1.4278245e+08 1.4278245e+08 1.2487685 1.2487685 41000 170.40025 170.40025 -0.21223055 -0.21223055 330.06142 330.06142 1.6711971e+08 1.6711971e+08 1.0916844 1.0916844 Loop time of 0.918569 on 1 procs for 1000 steps with 4000 atoms Performance: 94.059 ns/day, 0.255 hours/ns, 1088.650 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32348 | 0.32348 | 0.32348 | 0.0 | 35.22 Neigh | 0.2032 | 0.2032 | 0.2032 | 0.0 | 22.12 Comm | 0.0076861 | 0.0076861 | 0.0076861 | 0.0 | 0.84 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37333 | 0.37333 | 0.37333 | 0.0 | 40.64 Other | | 0.01084 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372 Ave neighs/atom = 0.093 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 167119710.972487 A^3 has become larger than 144940209.626461 A^3. Aborting calculation. Total wall time: 0:01:58