# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000469923 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_003 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 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -209.34186 -209.34186 -371.21264 -371.21264 313.15 313.15 144997.99 144997.99 1192.4098 1192.4098 1000 -44.39791 -44.39791 -196.98358 -196.98358 295.18733 295.18733 198278.28 198278.28 1836.2038 1836.2038 Loop time of 12.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 7.114 ns/day, 3.374 hours/ns, 82.332 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.561 | 11.561 | 11.561 | 0.0 | 95.19 Neigh | 0.31065 | 0.31065 | 0.31065 | 0.0 | 2.56 Comm | 0.041966 | 0.041966 | 0.041966 | 0.0 | 0.35 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19391 | 0.19391 | 0.19391 | 0.0 | 1.60 Other | | 0.03813 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350622 ave 350622 max 350622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350622 Ave neighs/atom = 87.6555 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44.39791 -44.39791 -196.98358 -196.98358 295.18733 295.18733 198278.28 198278.28 1836.2038 1836.2038 2000 11.546044 11.546044 -147.89332 -147.89332 308.44627 308.44627 259805.48 259805.48 931.11081 931.11081 Loop time of 12.2628 on 1 procs for 1000 steps with 4000 atoms Performance: 7.046 ns/day, 3.406 hours/ns, 81.547 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.609 | 11.609 | 11.609 | 0.0 | 94.66 Neigh | 0.35469 | 0.35469 | 0.35469 | 0.0 | 2.89 Comm | 0.059048 | 0.059048 | 0.059048 | 0.0 | 0.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22311 | 0.22311 | 0.22311 | 0.0 | 1.82 Other | | 0.01735 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5250 ave 5250 max 5250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268498 ave 268498 max 268498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268498 Ave neighs/atom = 67.1245 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 11.546044 11.546044 -147.89332 -147.89332 308.44627 308.44627 259805.48 259805.48 931.11081 931.11081 3000 40.512026 40.512026 -121.61484 -121.61484 313.64541 313.64541 320465.26 320465.26 590.08655 590.08655 Loop time of 10.341 on 1 procs for 1000 steps with 4000 atoms Performance: 8.355 ns/day, 2.873 hours/ns, 96.702 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6065 | 9.6065 | 9.6065 | 0.0 | 92.90 Neigh | 0.27913 | 0.27913 | 0.27913 | 0.0 | 2.70 Comm | 0.075619 | 0.075619 | 0.075619 | 0.0 | 0.73 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.32229 | 0.32229 | 0.32229 | 0.0 | 3.12 Other | | 0.05739 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216566 ave 216566 max 216566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216566 Ave neighs/atom = 54.1415 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 40.512026 40.512026 -121.61484 -121.61484 313.64541 313.64541 320465.26 320465.26 590.08655 590.08655 4000 59.330073 59.330073 -101.38501 -101.38501 310.91424 310.91424 385818.74 385818.74 441.70587 441.70587 Loop time of 8.34797 on 1 procs for 1000 steps with 4000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.790 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6697 | 7.6697 | 7.6697 | 0.0 | 91.87 Neigh | 0.31485 | 0.31485 | 0.31485 | 0.0 | 3.77 Comm | 0.073673 | 0.073673 | 0.073673 | 0.0 | 0.88 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25273 | 0.25273 | 0.25273 | 0.0 | 3.03 Other | | 0.03701 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180578 ave 180578 max 180578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180578 Ave neighs/atom = 45.1445 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 59.330073 59.330073 -101.38501 -101.38501 310.91424 310.91424 385818.74 385818.74 441.70587 441.70587 5000 74.193773 74.193773 -86.548136 -86.548136 310.96612 310.96612 459287.02 459287.02 328.05814 328.05814 Loop time of 7.23748 on 1 procs for 1000 steps with 4000 atoms Performance: 11.938 ns/day, 2.010 hours/ns, 138.170 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4301 | 6.4301 | 6.4301 | 0.0 | 88.84 Neigh | 0.27704 | 0.27704 | 0.27704 | 0.0 | 3.83 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 1.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4121 | 0.4121 | 0.4121 | 0.0 | 5.69 Other | | 0.01692 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4169 ave 4169 max 4169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152390 ave 152390 max 152390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152390 Ave neighs/atom = 38.0975 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.706455418156, Press = 337.047998957452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 74.193773 74.193773 -86.548136 -86.548136 310.96612 310.96612 459287.02 459287.02 328.05814 328.05814 6000 87.478741 87.478741 -73.37886 -73.37886 311.18994 311.18994 544213.12 544213.12 288.48535 288.48535 Loop time of 6.70043 on 1 procs for 1000 steps with 4000 atoms Performance: 12.895 ns/day, 1.861 hours/ns, 149.244 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0443 | 6.0443 | 6.0443 | 0.0 | 90.21 Neigh | 0.23396 | 0.23396 | 0.23396 | 0.0 | 3.49 Comm | 0.069529 | 0.069529 | 0.069529 | 0.0 | 1.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31615 | 0.31615 | 0.31615 | 0.0 | 4.72 Other | | 0.03648 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3950 ave 3950 max 3950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128594 ave 128594 max 128594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128594 Ave neighs/atom = 32.1485 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021981473564, Press = 319.660191706321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 87.478741 87.478741 -73.37886 -73.37886 311.18994 311.18994 544213.12 544213.12 288.48535 288.48535 7000 98.987506 98.987506 -62.763613 -62.763613 312.91851 312.91851 643581.62 643581.62 250.02362 250.02362 Loop time of 5.58434 on 1 procs for 1000 steps with 4000 atoms Performance: 15.472 ns/day, 1.551 hours/ns, 179.072 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8368 | 4.8368 | 4.8368 | 0.0 | 86.61 Neigh | 0.30718 | 0.30718 | 0.30718 | 0.0 | 5.50 Comm | 0.088137 | 0.088137 | 0.088137 | 0.0 | 1.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31575 | 0.31575 | 0.31575 | 0.0 | 5.65 Other | | 0.03641 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109472 ave 109472 max 109472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109472 Ave neighs/atom = 27.368 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.113475161007, Press = 294.154228503403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 98.987506 98.987506 -62.763613 -62.763613 312.91851 312.91851 643581.62 643581.62 250.02362 250.02362 8000 107.31238 107.31238 -53.836693 -53.836693 311.75381 311.75381 758894.4 758894.4 197.92912 197.92912 Loop time of 4.62919 on 1 procs for 1000 steps with 4000 atoms Performance: 18.664 ns/day, 1.286 hours/ns, 216.020 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9273 | 3.9273 | 3.9273 | 0.0 | 84.84 Neigh | 0.19643 | 0.19643 | 0.19643 | 0.0 | 4.24 Comm | 0.046084 | 0.046084 | 0.046084 | 0.0 | 1.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42369 | 0.42369 | 0.42369 | 0.0 | 9.15 Other | | 0.03562 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93192 ave 93192 max 93192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93192 Ave neighs/atom = 23.298 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971709004702, Press = 270.650440931732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 107.31238 107.31238 -53.836693 -53.836693 311.75381 311.75381 758894.4 758894.4 197.92912 197.92912 9000 116.87744 116.87744 -44.584843 -44.584843 312.35974 312.35974 896969.75 896969.75 178.29748 178.29748 Loop time of 4.22847 on 1 procs for 1000 steps with 4000 atoms Performance: 20.433 ns/day, 1.175 hours/ns, 236.492 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4754 | 3.4754 | 3.4754 | 0.0 | 82.19 Neigh | 0.27025 | 0.27025 | 0.27025 | 0.0 | 6.39 Comm | 0.044627 | 0.044627 | 0.044627 | 0.0 | 1.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40263 | 0.40263 | 0.40263 | 0.0 | 9.52 Other | | 0.03551 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3204 ave 3204 max 3204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78942 ave 78942 max 78942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78942 Ave neighs/atom = 19.7355 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.073469545807, Press = 251.837271350234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 116.87744 116.87744 -44.584843 -44.584843 312.35974 312.35974 896969.75 896969.75 178.29748 178.29748 10000 123.64627 123.64627 -39.25034 -39.25034 315.13454 315.13454 1058161.9 1058161.9 147.52393 147.52393 Loop time of 3.81744 on 1 procs for 1000 steps with 4000 atoms Performance: 22.633 ns/day, 1.060 hours/ns, 261.956 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1805 | 3.1805 | 3.1805 | 0.0 | 83.31 Neigh | 0.18607 | 0.18607 | 0.18607 | 0.0 | 4.87 Comm | 0.12316 | 0.12316 | 0.12316 | 0.0 | 3.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27237 | 0.27237 | 0.27237 | 0.0 | 7.13 Other | | 0.05535 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67474 ave 67474 max 67474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67474 Ave neighs/atom = 16.8685 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.099981825111, Press = 234.279291700951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 123.64627 123.64627 -39.25034 -39.25034 315.13454 315.13454 1058161.9 1058161.9 147.52393 147.52393 11000 130.04294 130.04294 -32.813136 -32.813136 315.05613 315.05613 1249351.8 1249351.8 132.90865 132.90865 Loop time of 3.33335 on 1 procs for 1000 steps with 4000 atoms Performance: 25.920 ns/day, 0.926 hours/ns, 299.999 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6207 | 2.6207 | 2.6207 | 0.0 | 78.62 Neigh | 0.20122 | 0.20122 | 0.20122 | 0.0 | 6.04 Comm | 0.091336 | 0.091336 | 0.091336 | 0.0 | 2.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36511 | 0.36511 | 0.36511 | 0.0 | 10.95 Other | | 0.055 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2792 ave 2792 max 2792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56946 ave 56946 max 56946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56946 Ave neighs/atom = 14.2365 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212909556195, Press = 218.816127517279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 130.04294 130.04294 -32.813136 -32.813136 315.05613 315.05613 1249351.8 1249351.8 132.90865 132.90865 12000 133.86647 133.86647 -28.562929 -28.562929 314.23069 314.23069 1474954.6 1474954.6 110.45571 110.45571 Loop time of 3.00195 on 1 procs for 1000 steps with 4000 atoms Performance: 28.781 ns/day, 0.834 hours/ns, 333.117 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.538 | 2.538 | 2.538 | 0.0 | 84.54 Neigh | 0.11212 | 0.11212 | 0.11212 | 0.0 | 3.73 Comm | 0.061649 | 0.061649 | 0.061649 | 0.0 | 2.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27482 | 0.27482 | 0.27482 | 0.0 | 9.15 Other | | 0.01536 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2609 ave 2609 max 2609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48210 ave 48210 max 48210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48210 Ave neighs/atom = 12.0525 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218348851022, Press = 204.826117954951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 133.86647 133.86647 -28.562929 -28.562929 314.23069 314.23069 1474954.6 1474954.6 110.45571 110.45571 13000 136.75341 136.75341 -23.938131 -23.938131 310.86868 310.86868 1740664.4 1740664.4 92.211152 92.211152 Loop time of 2.7435 on 1 procs for 1000 steps with 4000 atoms Performance: 31.493 ns/day, 0.762 hours/ns, 364.498 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1296 | 2.1296 | 2.1296 | 0.0 | 77.63 Neigh | 0.16646 | 0.16646 | 0.16646 | 0.0 | 6.07 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 1.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40049 | 0.40049 | 0.40049 | 0.0 | 14.60 Other | | 0.01535 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2453 ave 2453 max 2453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41310 ave 41310 max 41310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41310 Ave neighs/atom = 10.3275 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238570727186, Press = 192.065479751079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 136.75341 136.75341 -23.938131 -23.938131 310.86868 310.86868 1740664.4 1740664.4 92.211152 92.211152 14000 140.76309 140.76309 -19.990073 -19.990073 310.98789 310.98789 2051682.2 2051682.2 80.374276 80.374276 Loop time of 2.33664 on 1 procs for 1000 steps with 4000 atoms Performance: 36.976 ns/day, 0.649 hours/ns, 427.965 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7896 | 1.7896 | 1.7896 | 0.0 | 76.59 Neigh | 0.16132 | 0.16132 | 0.16132 | 0.0 | 6.90 Comm | 0.028953 | 0.028953 | 0.028953 | 0.0 | 1.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34221 | 0.34221 | 0.34221 | 0.0 | 14.65 Other | | 0.01455 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34572 ave 34572 max 34572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34572 Ave neighs/atom = 8.643 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.182561370613, Press = 180.402024814399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.468 | 5.468 | 5.468 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 140.76309 140.76309 -19.990073 -19.990073 310.98789 310.98789 2051682.2 2051682.2 80.374276 80.374276 15000 143.71504 143.71504 -17.315547 -17.315547 311.52458 311.52458 2420537.8 2420537.8 69.582131 69.582131 Loop time of 1.66064 on 1 procs for 1000 steps with 4000 atoms Performance: 52.028 ns/day, 0.461 hours/ns, 602.177 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 73.25 Neigh | 0.13545 | 0.13545 | 0.13545 | 0.0 | 8.16 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 2.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25501 | 0.25501 | 0.25501 | 0.0 | 15.36 Other | | 0.01484 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29698 ave 29698 max 29698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29698 Ave neighs/atom = 7.4245 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037310912622, Press = 169.873776620975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 143.71504 143.71504 -17.315547 -17.315547 311.52458 311.52458 2420537.8 2420537.8 69.582131 69.582131 16000 145.57167 145.57167 -14.811018 -14.811018 310.27118 310.27118 2856014.9 2856014.9 58.54263 58.54263 Loop time of 2.08593 on 1 procs for 1000 steps with 4000 atoms Performance: 41.420 ns/day, 0.579 hours/ns, 479.403 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5233 | 1.5233 | 1.5233 | 0.0 | 73.03 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 5.60 Comm | 0.078288 | 0.078288 | 0.078288 | 0.0 | 3.75 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33267 | 0.33267 | 0.33267 | 0.0 | 15.95 Other | | 0.03483 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2055 ave 2055 max 2055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25414 ave 25414 max 25414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25414 Ave neighs/atom = 6.3535 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929920150475, Press = 160.258760707194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 145.57167 145.57167 -14.811018 -14.811018 310.27118 310.27118 2856014.9 2856014.9 58.54263 58.54263 17000 149.31103 149.31103 -13.622558 -13.622558 315.20607 315.20607 3371533 3371533 48.667528 48.667528 Loop time of 1.85718 on 1 procs for 1000 steps with 4000 atoms Performance: 46.522 ns/day, 0.516 hours/ns, 538.449 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 69.53 Neigh | 0.13109 | 0.13109 | 0.13109 | 0.0 | 7.06 Comm | 0.036692 | 0.036692 | 0.036692 | 0.0 | 1.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3438 | 0.3438 | 0.3438 | 0.0 | 18.51 Other | | 0.05432 | | | 2.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1897 ave 1897 max 1897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21880 ave 21880 max 21880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21880 Ave neighs/atom = 5.47 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.96067413378, Press = 151.493271576557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 149.31103 149.31103 -13.622558 -13.622558 315.20607 315.20607 3371533 3371533 48.667528 48.667528 18000 149.46351 149.46351 -10.734092 -10.734092 309.91312 309.91312 3973656.8 3973656.8 42.309352 42.309352 Loop time of 1.8904 on 1 procs for 1000 steps with 4000 atoms Performance: 45.705 ns/day, 0.525 hours/ns, 528.989 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3323 | 1.3323 | 1.3323 | 0.0 | 70.48 Neigh | 0.046866 | 0.046866 | 0.046866 | 0.0 | 2.48 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 1.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44147 | 0.44147 | 0.44147 | 0.0 | 23.35 Other | | 0.03377 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1801 ave 1801 max 1801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18200 ave 18200 max 18200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18200 Ave neighs/atom = 4.55 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9566652342, Press = 143.403784416017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 149.46351 149.46351 -10.734092 -10.734092 309.91312 309.91312 3973656.8 3973656.8 42.309352 42.309352 19000 151.62235 151.62235 -9.3820468 -9.3820468 311.47392 311.47392 4679140.7 4679140.7 34.761978 34.761978 Loop time of 1.54741 on 1 procs for 1000 steps with 4000 atoms Performance: 55.835 ns/day, 0.430 hours/ns, 646.241 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 66.41 Neigh | 0.060081 | 0.060081 | 0.060081 | 0.0 | 3.88 Comm | 0.034879 | 0.034879 | 0.034879 | 0.0 | 2.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37101 | 0.37101 | 0.37101 | 0.0 | 23.98 Other | | 0.05372 | | | 3.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1709 ave 1709 max 1709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15054 ave 15054 max 15054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15054 Ave neighs/atom = 3.7635 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.937003656079, Press = 135.9671324046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.62235 151.62235 -9.3820468 -9.3820468 311.47392 311.47392 4679140.7 4679140.7 34.761978 34.761978 20000 154.16655 154.16655 -7.8618718 -7.8618718 313.45497 313.45497 5508474.3 5508474.3 30.617404 30.617404 Loop time of 1.39303 on 1 procs for 1000 steps with 4000 atoms Performance: 62.023 ns/day, 0.387 hours/ns, 717.857 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96279 | 0.96279 | 0.96279 | 0.0 | 69.11 Neigh | 0.07152 | 0.07152 | 0.07152 | 0.0 | 5.13 Comm | 0.034785 | 0.034785 | 0.034785 | 0.0 | 2.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31011 | 0.31011 | 0.31011 | 0.0 | 22.26 Other | | 0.0138 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1583 ave 1583 max 1583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12908 ave 12908 max 12908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12908 Ave neighs/atom = 3.227 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851612298103, Press = 129.137238792399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 154.16655 154.16655 -7.8618718 -7.8618718 313.45497 313.45497 5508474.3 5508474.3 30.617404 30.617404 21000 155.36225 155.36225 -6.8744526 -6.8744526 313.85791 313.85791 6489995.8 6489995.8 26.185575 26.185575 Loop time of 1.37358 on 1 procs for 1000 steps with 4000 atoms Performance: 62.901 ns/day, 0.382 hours/ns, 728.023 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98916 | 0.98916 | 0.98916 | 0.0 | 72.01 Neigh | 0.040764 | 0.040764 | 0.040764 | 0.0 | 2.97 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 1.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31531 | 0.31531 | 0.31531 | 0.0 | 22.96 Other | | 0.01384 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1534 ave 1534 max 1534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11050 ave 11050 max 11050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11050 Ave neighs/atom = 2.7625 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.873981694607, Press = 122.87170056657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.36225 155.36225 -6.8744526 -6.8744526 313.85791 313.85791 6489995.8 6489995.8 26.185575 26.185575 22000 157.1467 157.1467 -5.5934022 -5.5934022 314.83176 314.83176 7643203.4 7643203.4 22.15031 22.15031 Loop time of 1.45629 on 1 procs for 1000 steps with 4000 atoms Performance: 59.329 ns/day, 0.405 hours/ns, 686.678 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8896 | 0.8896 | 0.8896 | 0.0 | 61.09 Neigh | 0.10032 | 0.10032 | 0.10032 | 0.0 | 6.89 Comm | 0.07366 | 0.07366 | 0.07366 | 0.0 | 5.06 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35174 | 0.35174 | 0.35174 | 0.0 | 24.15 Other | | 0.04094 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1446 ave 1446 max 1446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9274 ave 9274 max 9274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9274 Ave neighs/atom = 2.3185 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.893928021532, Press = 117.091047916442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 157.1467 157.1467 -5.5934022 -5.5934022 314.83176 314.83176 7643203.4 7643203.4 22.15031 22.15031 23000 156.13708 156.13708 -5.0376804 -5.0376804 311.80351 311.80351 8998063.1 8998063.1 18.696917 18.696917 Loop time of 1.41104 on 1 procs for 1000 steps with 4000 atoms Performance: 61.232 ns/day, 0.392 hours/ns, 708.700 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88075 | 0.88075 | 0.88075 | 0.0 | 62.42 Neigh | 0.079987 | 0.079987 | 0.079987 | 0.0 | 5.67 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 3.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39394 | 0.39394 | 0.39394 | 0.0 | 27.92 Other | | 0.01322 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8136 Ave neighs/atom = 2.034 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922534471497, Press = 111.750343804287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 156.13708 156.13708 -5.0376804 -5.0376804 311.80351 311.80351 8998063.1 8998063.1 18.696917 18.696917 24000 155.77893 155.77893 -4.4198793 -4.4198793 309.91546 309.91546 10601524 10601524 15.854437 15.854437 Loop time of 1.13984 on 1 procs for 1000 steps with 4000 atoms Performance: 75.800 ns/day, 0.317 hours/ns, 877.318 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62769 | 0.62769 | 0.62769 | 0.0 | 55.07 Neigh | 0.13351 | 0.13351 | 0.13351 | 0.0 | 11.71 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 1.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33309 | 0.33309 | 0.33309 | 0.0 | 29.22 Other | | 0.03304 | | | 2.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1256 ave 1256 max 1256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6984 Ave neighs/atom = 1.746 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.946091694862, Press = 106.820239343938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.803 | 5.803 | 5.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 155.77893 155.77893 -4.4198793 -4.4198793 309.91546 309.91546 10601524 10601524 15.854437 15.854437 25000 158.89046 158.89046 -3.5865642 -3.5865642 314.32281 314.32281 12476072 12476072 13.750577 13.750577 Loop time of 1.18041 on 1 procs for 1000 steps with 4000 atoms Performance: 73.195 ns/day, 0.328 hours/ns, 847.162 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59615 | 0.59615 | 0.59615 | 0.0 | 50.50 Neigh | 0.10888 | 0.10888 | 0.10888 | 0.0 | 9.22 Comm | 0.011926 | 0.011926 | 0.011926 | 0.0 | 1.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.39922 | 0.39922 | 0.39922 | 0.0 | 33.82 Other | | 0.0642 | | | 5.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6018 ave 6018 max 6018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6018 Ave neighs/atom = 1.5045 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.953903968938, Press = 102.244475142873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 158.89046 158.89046 -3.5865642 -3.5865642 314.32281 314.32281 12476072 12476072 13.750577 13.750577 26000 155.77315 155.77315 -3.1305099 -3.1305099 307.4099 307.4099 14680797 14680797 11.507166 11.507166 Loop time of 1.03134 on 1 procs for 1000 steps with 4000 atoms Performance: 83.774 ns/day, 0.286 hours/ns, 969.612 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58622 | 0.58622 | 0.58622 | 0.0 | 56.84 Neigh | 0.066154 | 0.066154 | 0.066154 | 0.0 | 6.41 Comm | 0.012061 | 0.012061 | 0.012061 | 0.0 | 1.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35397 | 0.35397 | 0.35397 | 0.0 | 34.32 Other | | 0.01291 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1137 ave 1137 max 1137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5154 ave 5154 max 5154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5154 Ave neighs/atom = 1.2885 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971618289464, Press = 97.9975097927701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 155.77315 155.77315 -3.1305099 -3.1305099 307.4099 307.4099 14680797 14680797 11.507166 11.507166 27000 159.59556 159.59556 -2.7930489 -2.7930489 314.15178 314.15178 17258827 17258827 9.9191267 9.9191267 Loop time of 1.12002 on 1 procs for 1000 steps with 4000 atoms Performance: 77.141 ns/day, 0.311 hours/ns, 892.841 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54956 | 0.54956 | 0.54956 | 0.0 | 49.07 Neigh | 0.12234 | 0.12234 | 0.12234 | 0.0 | 10.92 Comm | 0.071676 | 0.071676 | 0.071676 | 0.0 | 6.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30349 | 0.30349 | 0.30349 | 0.0 | 27.10 Other | | 0.07292 | | | 6.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4208 Ave neighs/atom = 1.052 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.906236097134, Press = 94.0488301394215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 159.59556 159.59556 -2.7930489 -2.7930489 314.15178 314.15178 17258827 17258827 9.9191267 9.9191267 28000 160.15438 160.15438 -2.3366549 -2.3366549 314.34993 314.34993 20292356 20292356 8.5056368 8.5056368 Loop time of 0.478468 on 1 procs for 1000 steps with 4000 atoms Performance: 180.576 ns/day, 0.133 hours/ns, 2090.004 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26328 | 0.26328 | 0.26328 | 0.0 | 55.03 Neigh | 0.041368 | 0.041368 | 0.041368 | 0.0 | 8.65 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 2.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 31.50 Other | | 0.01229 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 997 ave 997 max 997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3566 ave 3566 max 3566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3566 Ave neighs/atom = 0.8915 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.895374984819, Press = 90.3736205341038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.15438 160.15438 -2.3366549 -2.3366549 314.34993 314.34993 20292356 20292356 8.5056368 8.5056368 29000 162.04063 162.04063 -1.9951346 -1.9951346 317.33832 317.33832 23855271 23855271 7.3310727 7.3310727 Loop time of 1.01269 on 1 procs for 1000 steps with 4000 atoms Performance: 85.317 ns/day, 0.281 hours/ns, 987.469 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46934 | 0.46934 | 0.46934 | 0.0 | 46.35 Neigh | 0.06543 | 0.06543 | 0.06543 | 0.0 | 6.46 Comm | 0.03082 | 0.03082 | 0.03082 | 0.0 | 3.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43453 | 0.43453 | 0.43453 | 0.0 | 42.91 Other | | 0.01253 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3050 Ave neighs/atom = 0.7625 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.91605311621, Press = 86.947884817063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.04063 162.04063 -1.9951346 -1.9951346 317.33832 317.33832 23855271 23855271 7.3310727 7.3310727 30000 162.27586 162.27586 -1.8116405 -1.8116405 317.4384 317.4384 28018862 28018862 6.2501129 6.2501129 Loop time of 0.979987 on 1 procs for 1000 steps with 4000 atoms Performance: 88.164 ns/day, 0.272 hours/ns, 1020.422 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61671 | 0.61671 | 0.61671 | 0.0 | 62.93 Neigh | 0.044634 | 0.044634 | 0.044634 | 0.0 | 4.55 Comm | 0.01052 | 0.01052 | 0.01052 | 0.0 | 1.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27564 | 0.27564 | 0.27564 | 0.0 | 28.13 Other | | 0.03245 | | | 3.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2634 Ave neighs/atom = 0.6585 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.862778382891, Press = 83.747178254731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.27586 162.27586 -1.8116405 -1.8116405 317.4384 317.4384 28018862 28018862 6.2501129 6.2501129 31000 161.08997 161.08997 -1.4951269 -1.4951269 314.53189 314.53189 32898552 32898552 5.2528329 5.2528329 Loop time of 0.724902 on 1 procs for 1000 steps with 4000 atoms Performance: 119.189 ns/day, 0.201 hours/ns, 1379.497 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37805 | 0.37805 | 0.37805 | 0.0 | 52.15 Neigh | 0.08505 | 0.08505 | 0.08505 | 0.0 | 11.73 Comm | 0.0097089 | 0.0097089 | 0.0097089 | 0.0 | 1.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24023 | 0.24023 | 0.24023 | 0.0 | 33.14 Other | | 0.01184 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2254 ave 2254 max 2254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2254 Ave neighs/atom = 0.5635 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849429259434, Press = 80.7543603302432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.607 | 6.607 | 6.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 161.08997 161.08997 -1.4951269 -1.4951269 314.53189 314.53189 32898552 32898552 5.2528329 5.2528329 32000 157.7198 157.7198 -1.3760109 -1.3760109 307.78163 307.78163 38606927 38606927 4.3677572 4.3677572 Loop time of 0.94909 on 1 procs for 1000 steps with 4000 atoms Performance: 91.035 ns/day, 0.264 hours/ns, 1053.641 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47897 | 0.47897 | 0.47897 | 0.0 | 50.47 Neigh | 0.089099 | 0.089099 | 0.089099 | 0.0 | 9.39 Comm | 0.0094597 | 0.0094597 | 0.0094597 | 0.0 | 1.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3397 | 0.3397 | 0.3397 | 0.0 | 35.79 Other | | 0.03183 | | | 3.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 803 ave 803 max 803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1940 ave 1940 max 1940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1940 Ave neighs/atom = 0.485 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774417406382, Press = 77.9514748778346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 157.7198 157.7198 -1.3760109 -1.3760109 307.78163 307.78163 38606927 38606927 4.3677572 4.3677572 33000 160.51371 160.51371 -1.1519916 -1.1519916 312.75326 312.75326 45305943 45305943 3.7767723 3.7767723 Loop time of 0.877677 on 1 procs for 1000 steps with 4000 atoms Performance: 98.442 ns/day, 0.244 hours/ns, 1139.371 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46181 | 0.46181 | 0.46181 | 0.0 | 52.62 Neigh | 0.062601 | 0.062601 | 0.062601 | 0.0 | 7.13 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 1.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 33.18 Other | | 0.052 | | | 5.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1672 ave 1672 max 1672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672 Ave neighs/atom = 0.418 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752194858972, Press = 75.3233354806141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 160.51371 160.51371 -1.1519916 -1.1519916 312.75326 312.75326 45305943 45305943 3.7767723 3.7767723 34000 160.78056 160.78056 -0.92390851 -0.92390851 312.82826 312.82826 53183062 53183062 3.2336997 3.2336997 Loop time of 1.03631 on 1 procs for 1000 steps with 4000 atoms Performance: 83.372 ns/day, 0.288 hours/ns, 964.958 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4807 | 0.4807 | 0.4807 | 0.0 | 46.39 Neigh | 0.13481 | 0.13481 | 0.13481 | 0.0 | 13.01 Comm | 0.029061 | 0.029061 | 0.029061 | 0.0 | 2.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36008 | 0.36008 | 0.36008 | 0.0 | 34.75 Other | | 0.03164 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1420 Ave neighs/atom = 0.355 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76238622886, Press = 72.8556891223723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 160.78056 160.78056 -0.92390851 -0.92390851 312.82826 312.82826 53183062 53183062 3.2336997 3.2336997 35000 163.19673 163.19673 -0.92001 -0.92001 317.49496 317.49496 62405486 62405486 2.8017327 2.8017327 Loop time of 0.986296 on 1 procs for 1000 steps with 4000 atoms Performance: 87.600 ns/day, 0.274 hours/ns, 1013.894 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47135 | 0.47135 | 0.47135 | 0.0 | 47.79 Neigh | 0.11944 | 0.11944 | 0.11944 | 0.0 | 12.11 Comm | 0.028747 | 0.028747 | 0.028747 | 0.0 | 2.91 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31486 | 0.31486 | 0.31486 | 0.0 | 31.92 Other | | 0.05187 | | | 5.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1196 Ave neighs/atom = 0.299 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.777619635751, Press = 70.5347199676203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.19673 163.19673 -0.92001 -0.92001 317.49496 317.49496 62405486 62405486 2.8017327 2.8017327 36000 163.14155 163.14155 -0.63234821 -0.63234821 316.83171 316.83171 73203148 73203148 2.3786779 2.3786779 Loop time of 1.02066 on 1 procs for 1000 steps with 4000 atoms Performance: 84.651 ns/day, 0.284 hours/ns, 979.758 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52894 | 0.52894 | 0.52894 | 0.0 | 51.82 Neigh | 0.12723 | 0.12723 | 0.12723 | 0.0 | 12.47 Comm | 0.0088995 | 0.0088995 | 0.0088995 | 0.0 | 0.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30363 | 0.30363 | 0.30363 | 0.0 | 29.75 Other | | 0.05193 | | | 5.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 601 ave 601 max 601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1016 ave 1016 max 1016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1016 Ave neighs/atom = 0.254 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781795487146, Press = 68.3487642439143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 163.14155 163.14155 -0.63234821 -0.63234821 316.83171 316.83171 73203148 73203148 2.3786779 2.3786779 37000 159.36741 159.36741 -0.40415067 -0.40415067 309.08892 309.08892 85824674 85824674 1.9964326 1.9964326 Loop time of 0.848393 on 1 procs for 1000 steps with 4000 atoms Performance: 101.840 ns/day, 0.236 hours/ns, 1178.699 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4432 | 0.4432 | 0.4432 | 0.0 | 52.24 Neigh | 0.11311 | 0.11311 | 0.11311 | 0.0 | 13.33 Comm | 0.0083225 | 0.0083225 | 0.0083225 | 0.0 | 0.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23198 | 0.23198 | 0.23198 | 0.0 | 27.34 Other | | 0.05174 | | | 6.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 856 Ave neighs/atom = 0.214 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772491603855, Press = 66.2871695855385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.324 | 8.324 | 8.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 159.36741 159.36741 -0.40415067 -0.40415067 309.08892 309.08892 85824674 85824674 1.9964326 1.9964326 38000 160.00089 160.00089 -0.49206672 -0.49206672 310.4845 310.4845 1.0052594e+08 1.0052594e+08 1.7045222 1.7045222 Loop time of 0.880091 on 1 procs for 1000 steps with 4000 atoms Performance: 98.172 ns/day, 0.244 hours/ns, 1136.246 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44077 | 0.44077 | 0.44077 | 0.0 | 50.08 Neigh | 0.084573 | 0.084573 | 0.084573 | 0.0 | 9.61 Comm | 0.0082865 | 0.0082865 | 0.0082865 | 0.0 | 0.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33473 | 0.33473 | 0.33473 | 0.0 | 38.03 Other | | 0.0117 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720 Ave neighs/atom = 0.18 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.704110280658, Press = 64.340291132826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 160.00089 160.00089 -0.49206672 -0.49206672 310.4845 310.4845 1.0052594e+08 1.0052594e+08 1.7045222 1.7045222 39000 161.73594 161.73594 -0.39775519 -0.39775519 313.65863 313.65863 1.1778798e+08 1.1778798e+08 1.4690897 1.4690897 Loop time of 0.998757 on 1 procs for 1000 steps with 4000 atoms Performance: 86.508 ns/day, 0.277 hours/ns, 1001.244 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38187 | 0.38187 | 0.38187 | 0.0 | 38.24 Neigh | 0.23744 | 0.23744 | 0.23744 | 0.0 | 23.77 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 2.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31908 | 0.31908 | 0.31908 | 0.0 | 31.95 Other | | 0.03177 | | | 3.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598 Ave neighs/atom = 0.1495 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68806163065, Press = 62.499890684853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.402 | 9.402 | 9.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 161.73594 161.73594 -0.39775519 -0.39775519 313.65863 313.65863 1.1778798e+08 1.1778798e+08 1.4690897 1.4690897 40000 161.50631 161.50631 -0.30508709 -0.30508709 313.03512 313.03512 1.380336e+08 1.380336e+08 1.2503712 1.2503712 Loop time of 0.91258 on 1 procs for 1000 steps with 4000 atoms Performance: 94.677 ns/day, 0.253 hours/ns, 1095.794 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39402 | 0.39402 | 0.39402 | 0.0 | 43.18 Neigh | 0.18634 | 0.18634 | 0.18634 | 0.0 | 20.42 Comm | 0.0081058 | 0.0081058 | 0.0081058 | 0.0 | 0.89 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31279 | 0.31279 | 0.31279 | 0.0 | 34.28 Other | | 0.01129 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478 Ave neighs/atom = 0.1195 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.696105557195, Press = 60.7578915491622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 161.50631 161.50631 -0.30508709 -0.30508709 313.03512 313.03512 1.380336e+08 1.380336e+08 1.2503712 1.2503712 41000 164.3549 164.3549 -0.27335943 -0.27335943 318.48453 318.48453 1.6171248e+08 1.6171248e+08 1.0875854 1.0875854 Loop time of 0.886138 on 1 procs for 1000 steps with 4000 atoms Performance: 97.502 ns/day, 0.246 hours/ns, 1128.492 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30166 | 0.30166 | 0.30166 | 0.0 | 34.04 Neigh | 0.23673 | 0.23673 | 0.23673 | 0.0 | 26.71 Comm | 0.0077181 | 0.0077181 | 0.0077181 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32903 | 0.32903 | 0.32903 | 0.0 | 37.13 Other | | 0.01097 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454 Ave neighs/atom = 0.1135 Neighbor list builds = 51 Dangerous builds = 0 if "${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 161712482.287522 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:01:59