# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000339031 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_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 144221.835764993 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144221.835764993*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144221.835764993 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -192.52791 -192.52791 -354.39869 -354.39869 313.15 313.15 144221.84 144221.84 1198.8265 1198.8265 1000 -43.302711 -43.302711 -194.17137 -194.17137 291.86565 291.86565 201402.97 201402.97 2014.8625 2014.8625 Loop time of 258.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.687 hours/ns, 3.875 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.89 | 252.89 | 252.89 | 0.0 | 97.99 Neigh | 4.3261 | 4.3261 | 4.3261 | 0.0 | 1.68 Comm | 0.34753 | 0.34753 | 0.34753 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4256 | 0.4256 | 0.4256 | 0.0 | 0.16 Other | | 0.08636 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17465 ave 17465 max 17465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.50534e+06 ave 3.50534e+06 max 3.50534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3505344 Ave neighs/atom = 876.336 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -43.302711 -43.302711 -194.17137 -194.17137 291.86565 291.86565 201402.97 201402.97 2014.8625 2014.8625 2000 13.88743 13.88743 -145.88839 -145.88839 309.09716 309.09716 267628.17 267628.17 975.99252 975.99252 Loop time of 181.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.390 hours/ns, 5.513 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.64 | 176.64 | 176.64 | 0.0 | 97.38 Neigh | 4.007 | 4.007 | 4.007 | 0.0 | 2.21 Comm | 0.26405 | 0.26405 | 0.26405 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.446 | 0.446 | 0.446 | 0.0 | 0.25 Other | | 0.04403 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15066 ave 15066 max 15066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.64085e+06 ave 2.64085e+06 max 2.64085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2640854 Ave neighs/atom = 660.213 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 13.88743 13.88743 -145.88839 -145.88839 309.09716 309.09716 267628.17 267628.17 975.99252 975.99252 3000 43.636123 43.636123 -118.10056 -118.10056 312.89057 312.89057 331033.17 331033.17 597.5381 597.5381 Loop time of 133.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.149 hours/ns, 7.477 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.9 | 130.9 | 130.9 | 0.0 | 97.88 Neigh | 2.2895 | 2.2895 | 2.2895 | 0.0 | 1.71 Comm | 0.13182 | 0.13182 | 0.13182 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35538 | 0.35538 | 0.35538 | 0.0 | 0.27 Other | | 0.06312 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13627 ave 13627 max 13627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.13031e+06 ave 2.13031e+06 max 2.13031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2130306 Ave neighs/atom = 532.577 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 43.636123 43.636123 -118.10056 -118.10056 312.89057 312.89057 331033.17 331033.17 597.5381 597.5381 4000 62.082683 62.082683 -98.144927 -98.144927 309.97118 309.97118 398820.78 398820.78 455.89982 455.89982 Loop time of 103.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.773 hours/ns, 9.654 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.1 | 101.1 | 101.1 | 0.0 | 97.60 Neigh | 1.9645 | 1.9645 | 1.9645 | 0.0 | 1.90 Comm | 0.18261 | 0.18261 | 0.18261 | 0.0 | 0.18 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23448 | 0.23448 | 0.23448 | 0.0 | 0.23 Other | | 0.1029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12421 ave 12421 max 12421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.77736e+06 ave 1.77736e+06 max 1.77736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1777360 Ave neighs/atom = 444.34 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 62.082683 62.082683 -98.144927 -98.144927 309.97118 309.97118 398820.78 398820.78 455.89982 455.89982 5000 79.708402 79.708402 -82.250258 -82.250258 313.32001 313.32001 475169.94 475169.94 360.95927 360.95927 Loop time of 79.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.035 hours/ns, 12.606 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.333 | 77.333 | 77.333 | 0.0 | 97.49 Neigh | 1.4984 | 1.4984 | 1.4984 | 0.0 | 1.89 Comm | 0.15642 | 0.15642 | 0.15642 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31582 | 0.31582 | 0.31582 | 0.0 | 0.40 Other | | 0.02194 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11371 ave 11371 max 11371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.4946e+06 ave 1.4946e+06 max 1.4946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1494598 Ave neighs/atom = 373.649 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.474323521981, Press = 358.033008851305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 79.708402 79.708402 -82.250258 -82.250258 313.32001 313.32001 475169.94 475169.94 360.95927 360.95927 6000 92.697712 92.697712 -71.009495 -71.009495 316.70269 316.70269 564476.99 564476.99 274.77906 274.77906 Loop time of 67.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.743 hours/ns, 14.820 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.541 | 65.541 | 65.541 | 0.0 | 97.13 Neigh | 1.403 | 1.403 | 1.403 | 0.0 | 2.08 Comm | 0.19071 | 0.19071 | 0.19071 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31915 | 0.31915 | 0.31915 | 0.0 | 0.47 Other | | 0.02135 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10526 ave 10526 max 10526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24445e+06 ave 1.24445e+06 max 1.24445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244450 Ave neighs/atom = 311.113 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.332597280135, Press = 324.802869176352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 92.697712 92.697712 -71.009495 -71.009495 316.70269 316.70269 564476.99 564476.99 274.77906 274.77906 7000 101.93207 101.93207 -59.608426 -59.608426 312.51104 312.51104 666639.8 666639.8 226.75483 226.75483 Loop time of 57.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.902 hours/ns, 17.468 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.411 | 55.411 | 55.411 | 0.0 | 96.79 Neigh | 1.2095 | 1.2095 | 1.2095 | 0.0 | 2.11 Comm | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37652 | 0.37652 | 0.37652 | 0.0 | 0.66 Other | | 0.1038 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9719 ave 9719 max 9719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06217e+06 ave 1.06217e+06 max 1.06217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1062172 Ave neighs/atom = 265.543 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198985885667, Press = 293.861347010882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 101.93207 101.93207 -59.608426 -59.608426 312.51104 312.51104 666639.8 666639.8 226.75483 226.75483 8000 110.80468 110.80468 -50.511295 -50.511295 312.0767 312.0767 786022.29 786022.29 209.13257 209.13257 Loop time of 46.5474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.930 hours/ns, 21.483 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.286 | 45.286 | 45.286 | 0.0 | 97.29 Neigh | 0.85918 | 0.85918 | 0.85918 | 0.0 | 1.85 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26035 | 0.26035 | 0.26035 | 0.0 | 0.56 Other | | 0.04037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8903 ave 8903 max 8903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897412 ave 897412 max 897412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897412 Ave neighs/atom = 224.353 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.139054016431, Press = 269.529108141782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 110.80468 110.80468 -50.511295 -50.511295 312.0767 312.0767 786022.29 786022.29 209.13257 209.13257 9000 119.81214 119.81214 -43.276729 -43.276729 315.50648 315.50648 927161.8 927161.8 178.15236 178.15236 Loop time of 41.9192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.644 hours/ns, 23.855 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.336 | 40.336 | 40.336 | 0.0 | 96.22 Neigh | 0.94525 | 0.94525 | 0.94525 | 0.0 | 2.25 Comm | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37995 | 0.37995 | 0.37995 | 0.0 | 0.91 Other | | 0.1002 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127 ave 8127 max 8127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760494 ave 760494 max 760494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760494 Ave neighs/atom = 190.124 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.136617443076, Press = 249.502754845501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 119.81214 119.81214 -43.276729 -43.276729 315.50648 315.50648 927161.8 927161.8 178.15236 178.15236 10000 126.22814 126.22814 -36.987228 -36.987228 315.75119 315.75119 1092199.6 1092199.6 146.48757 146.48757 Loop time of 36.2706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.382 ns/day, 10.075 hours/ns, 27.571 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.9 | 34.9 | 34.9 | 0.0 | 96.22 Neigh | 0.88666 | 0.88666 | 0.88666 | 0.0 | 2.44 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3313 | 0.3313 | 0.3313 | 0.0 | 0.91 Other | | 0.03944 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7605 ave 7605 max 7605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 649210 ave 649210 max 649210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649210 Ave neighs/atom = 162.303 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.154778642182, Press = 231.596666945557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 126.22814 126.22814 -36.987228 -36.987228 315.75119 315.75119 1092199.6 1092199.6 146.48757 146.48757 11000 123.27368 123.27368 -32.386771 -32.386771 301.1357 301.1357 1288086.7 1288086.7 117.43748 117.43748 Loop time of 30.1 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.361 hours/ns, 33.223 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.795 | 28.795 | 28.795 | 0.0 | 95.66 Neigh | 0.75931 | 0.75931 | 0.75931 | 0.0 | 2.52 Comm | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33622 | 0.33622 | 0.33622 | 0.0 | 1.12 Other | | 0.03903 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550858 ave 550858 max 550858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550858 Ave neighs/atom = 137.714 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.184186647143, Press = 215.99059542586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 123.27368 123.27368 -32.386771 -32.386771 301.1357 301.1357 1288086.7 1288086.7 117.43748 117.43748 12000 136.37759 136.37759 -27.772436 -27.772436 317.55936 317.55936 1518443.8 1518443.8 107.80501 107.80501 Loop time of 26.5464 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.670 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.323 | 25.323 | 25.323 | 0.0 | 95.39 Neigh | 0.69536 | 0.69536 | 0.69536 | 0.0 | 2.62 Comm | 0.066936 | 0.066936 | 0.066936 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44237 | 0.44237 | 0.44237 | 0.0 | 1.67 Other | | 0.01858 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6543 ave 6543 max 6543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466866 ave 466866 max 466866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466866 Ave neighs/atom = 116.716 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.061491873491, Press = 201.966796792911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.37759 136.37759 -27.772436 -27.772436 317.55936 317.55936 1518443.8 1518443.8 107.80501 107.80501 13000 138.11354 138.11354 -23.731971 -23.731971 313.10112 313.10112 1790561.8 1790561.8 90.727692 90.727692 Loop time of 21.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.357 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 95.08 Neigh | 0.59824 | 0.59824 | 0.59824 | 0.0 | 2.77 Comm | 0.043849 | 0.043849 | 0.043849 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34013 | 0.34013 | 0.34013 | 0.0 | 1.58 Other | | 0.07852 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395902 ave 395902 max 395902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395902 Ave neighs/atom = 98.9755 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.043873866225, Press = 189.336289980836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 138.11354 138.11354 -23.731971 -23.731971 313.10112 313.10112 1790561.8 1790561.8 90.727692 90.727692 14000 141.27087 141.27087 -19.582917 -19.582917 311.18255 311.18255 2111616.2 2111616.2 75.482024 75.482024 Loop time of 19.0823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.405 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.953 | 17.953 | 17.953 | 0.0 | 94.08 Neigh | 0.55492 | 0.55492 | 0.55492 | 0.0 | 2.91 Comm | 0.091033 | 0.091033 | 0.091033 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44518 | 0.44518 | 0.44518 | 0.0 | 2.33 Other | | 0.03787 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5707 ave 5707 max 5707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335892 ave 335892 max 335892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335892 Ave neighs/atom = 83.973 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.124518940459, Press = 177.910196037857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 141.27087 141.27087 -19.582917 -19.582917 311.18255 311.18255 2111616.2 2111616.2 75.482024 75.482024 15000 145.53735 145.53735 -16.118492 -16.118492 312.73419 312.73419 2488314.8 2488314.8 68.718102 68.718102 Loop time of 16.6131 on 1 procs for 1000 steps with 4000 atoms Performance: 5.201 ns/day, 4.615 hours/ns, 60.193 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.768 | 15.768 | 15.768 | 0.0 | 94.91 Neigh | 0.47321 | 0.47321 | 0.47321 | 0.0 | 2.85 Comm | 0.041703 | 0.041703 | 0.041703 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31273 | 0.31273 | 0.31273 | 0.0 | 1.88 Other | | 0.0176 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285754 ave 285754 max 285754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285754 Ave neighs/atom = 71.4385 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198830259889, Press = 167.445690617469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 145.53735 145.53735 -16.118492 -16.118492 312.73419 312.73419 2488314.8 2488314.8 68.718102 68.718102 16000 147.41921 147.41921 -14.356911 -14.356911 312.96687 312.96687 2928429.6 2928429.6 55.939006 55.939006 Loop time of 14.485 on 1 procs for 1000 steps with 4000 atoms Performance: 5.965 ns/day, 4.024 hours/ns, 69.037 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.345 | 13.345 | 13.345 | 0.0 | 92.13 Neigh | 0.49632 | 0.49632 | 0.49632 | 0.0 | 3.43 Comm | 0.077455 | 0.077455 | 0.077455 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52866 | 0.52866 | 0.52866 | 0.0 | 3.65 Other | | 0.03744 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241940 ave 241940 max 241940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241940 Ave neighs/atom = 60.485 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180705778485, Press = 157.842654759136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 147.41921 147.41921 -14.356911 -14.356911 312.96687 312.96687 2928429.6 2928429.6 55.939006 55.939006 17000 152.53972 152.53972 -12.24816 -12.24816 318.79333 318.79333 3447737.9 3447737.9 49.363192 49.363192 Loop time of 11.458 on 1 procs for 1000 steps with 4000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.275 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 92.14 Neigh | 0.45401 | 0.45401 | 0.45401 | 0.0 | 3.96 Comm | 0.073491 | 0.073491 | 0.073491 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31587 | 0.31587 | 0.31587 | 0.0 | 2.76 Other | | 0.05704 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205436 ave 205436 max 205436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205436 Ave neighs/atom = 51.359 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.158249767537, Press = 149.121742754833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 152.53972 152.53972 -12.24816 -12.24816 318.79333 318.79333 3447737.9 3447737.9 49.363192 49.363192 18000 151.0414 151.0414 -10.220798 -10.220798 311.97266 311.97266 4059748.8 4059748.8 41.216981 41.216981 Loop time of 10.5396 on 1 procs for 1000 steps with 4000 atoms Performance: 8.198 ns/day, 2.928 hours/ns, 94.880 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5342 | 9.5342 | 9.5342 | 0.0 | 90.46 Neigh | 0.37797 | 0.37797 | 0.37797 | 0.0 | 3.59 Comm | 0.16329 | 0.16329 | 0.16329 | 0.0 | 1.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42733 | 0.42733 | 0.42733 | 0.0 | 4.05 Other | | 0.03682 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175662 ave 175662 max 175662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175662 Ave neighs/atom = 43.9155 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.109410057974, Press = 141.147590794113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 151.0414 151.0414 -10.220798 -10.220798 311.97266 311.97266 4059748.8 4059748.8 41.216981 41.216981 19000 151.65122 151.65122 -9.2380995 -9.2380995 311.25131 311.25131 4780252.1 4780252.1 34.684427 34.684427 Loop time of 8.92527 on 1 procs for 1000 steps with 4000 atoms Performance: 9.680 ns/day, 2.479 hours/ns, 112.041 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0368 | 8.0368 | 8.0368 | 0.0 | 90.05 Neigh | 0.4108 | 0.4108 | 0.4108 | 0.0 | 4.60 Comm | 0.050807 | 0.050807 | 0.050807 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39039 | 0.39039 | 0.39039 | 0.0 | 4.37 Other | | 0.03647 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149724 ave 149724 max 149724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149724 Ave neighs/atom = 37.431 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.013616590437, Press = 133.842469813512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.65122 151.65122 -9.2380995 -9.2380995 311.25131 311.25131 4780252.1 4780252.1 34.684427 34.684427 20000 153.51988 153.51988 -7.2975729 -7.2975729 311.11227 311.11227 5623199 5623199 30.116422 30.116422 Loop time of 7.20321 on 1 procs for 1000 steps with 4000 atoms Performance: 11.995 ns/day, 2.001 hours/ns, 138.827 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4393 | 6.4393 | 6.4393 | 0.0 | 89.39 Neigh | 0.34218 | 0.34218 | 0.34218 | 0.0 | 4.75 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35614 | 0.35614 | 0.35614 | 0.0 | 4.94 Other | | 0.03627 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3870 ave 3870 max 3870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126782 ave 126782 max 126782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126782 Ave neighs/atom = 31.6955 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915065282612, Press = 127.118467865506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 153.51988 153.51988 -7.2975729 -7.2975729 311.11227 311.11227 5623199 5623199 30.116422 30.116422 21000 154.69276 154.69276 -6.4988517 -6.4988517 311.8361 311.8361 6613414 6613414 25.737162 25.737162 Loop time of 6.41279 on 1 procs for 1000 steps with 4000 atoms Performance: 13.473 ns/day, 1.781 hours/ns, 155.938 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6372 | 5.6372 | 5.6372 | 0.0 | 87.91 Neigh | 0.32661 | 0.32661 | 0.32661 | 0.0 | 5.09 Comm | 0.027702 | 0.027702 | 0.027702 | 0.0 | 0.43 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.36536 | 0.36536 | 0.36536 | 0.0 | 5.70 Other | | 0.05586 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107868 ave 107868 max 107868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107868 Ave neighs/atom = 26.967 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840980627015, Press = 120.933000820786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 154.69276 154.69276 -6.4988517 -6.4988517 311.8361 311.8361 6613414 6613414 25.737162 25.737162 22000 156.58505 156.58505 -5.4649831 -5.4649831 313.49677 313.49677 7778034.8 7778034.8 21.731365 21.731365 Loop time of 5.72518 on 1 procs for 1000 steps with 4000 atoms Performance: 15.091 ns/day, 1.590 hours/ns, 174.667 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9543 | 4.9543 | 4.9543 | 0.0 | 86.54 Neigh | 0.33369 | 0.33369 | 0.33369 | 0.0 | 5.83 Comm | 0.086385 | 0.086385 | 0.086385 | 0.0 | 1.51 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29496 | 0.29496 | 0.29496 | 0.0 | 5.15 Other | | 0.05576 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91744 ave 91744 max 91744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91744 Ave neighs/atom = 22.936 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.796059964306, Press = 115.237452977611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 156.58505 156.58505 -5.4649831 -5.4649831 313.49677 313.49677 7778034.8 7778034.8 21.731365 21.731365 23000 158.12663 158.12663 -5.0052136 -5.0052136 315.58961 315.58961 9150471 9150471 18.632057 18.632057 Loop time of 4.69741 on 1 procs for 1000 steps with 4000 atoms Performance: 18.393 ns/day, 1.305 hours/ns, 212.883 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0154 | 4.0154 | 4.0154 | 0.0 | 85.48 Neigh | 0.20794 | 0.20794 | 0.20794 | 0.0 | 4.43 Comm | 0.065054 | 0.065054 | 0.065054 | 0.0 | 1.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39392 | 0.39392 | 0.39392 | 0.0 | 8.39 Other | | 0.01511 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78136 ave 78136 max 78136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78136 Ave neighs/atom = 19.534 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815122171889, Press = 109.983719022039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 158.12663 158.12663 -5.0052136 -5.0052136 315.58961 315.58961 9150471 9150471 18.632057 18.632057 24000 158.91723 158.91723 -3.9187599 -3.9187599 315.01727 315.01727 10761882 10761882 15.914291 15.914291 Loop time of 4.07109 on 1 procs for 1000 steps with 4000 atoms Performance: 21.223 ns/day, 1.131 hours/ns, 245.635 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5517 | 3.5517 | 3.5517 | 0.0 | 87.24 Neigh | 0.22861 | 0.22861 | 0.22861 | 0.0 | 5.62 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23289 | 0.23289 | 0.23289 | 0.0 | 5.72 Other | | 0.03462 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66132 ave 66132 max 66132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66132 Ave neighs/atom = 16.533 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.863115662623, Press = 105.125547395379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 158.91723 158.91723 -3.9187599 -3.9187599 315.01727 315.01727 10761882 10761882 15.914291 15.914291 25000 158.26523 158.26523 -3.395342 -3.395342 312.74333 312.74333 12655649 12655649 13.503886 13.503886 Loop time of 3.731 on 1 procs for 1000 steps with 4000 atoms Performance: 23.157 ns/day, 1.036 hours/ns, 268.024 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0172 | 3.0172 | 3.0172 | 0.0 | 80.87 Neigh | 0.2612 | 0.2612 | 0.2612 | 0.0 | 7.00 Comm | 0.062761 | 0.062761 | 0.062761 | 0.0 | 1.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37499 | 0.37499 | 0.37499 | 0.0 | 10.05 Other | | 0.01483 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2795 ave 2795 max 2795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56190 ave 56190 max 56190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56190 Ave neighs/atom = 14.0475 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.86188132161, Press = 100.623542431346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.04 | 25.04 | 25.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 158.26523 158.26523 -3.395342 -3.395342 312.74333 312.74333 12655649 12655649 13.503886 13.503886 26000 160.56819 160.56819 -3.040816 -3.040816 316.51271 316.51271 14891021 14891021 11.558568 11.558568 Loop time of 3.50653 on 1 procs for 1000 steps with 4000 atoms Performance: 24.640 ns/day, 0.974 hours/ns, 285.182 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9698 | 2.9698 | 2.9698 | 0.0 | 84.69 Neigh | 0.21433 | 0.21433 | 0.21433 | 0.0 | 6.11 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 1.03 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.25246 | 0.25246 | 0.25246 | 0.0 | 7.20 Other | | 0.03399 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47782 ave 47782 max 47782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47782 Ave neighs/atom = 11.9455 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929241977728, Press = 96.4510480197671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 160.56819 160.56819 -3.040816 -3.040816 316.51271 316.51271 14891021 14891021 11.558568 11.558568 27000 160.03405 160.03405 -2.4891273 -2.4891273 314.41211 314.41211 17497654 17497654 9.8641324 9.8641324 Loop time of 2.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 29.067 ns/day, 0.826 hours/ns, 336.429 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.336 | 2.336 | 2.336 | 0.0 | 78.59 Neigh | 0.26725 | 0.26725 | 0.26725 | 0.0 | 8.99 Comm | 0.067508 | 0.067508 | 0.067508 | 0.0 | 2.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28738 | 0.28738 | 0.28738 | 0.0 | 9.67 Other | | 0.0142 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2461 ave 2461 max 2461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40820 ave 40820 max 40820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40820 Ave neighs/atom = 10.205 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915389146383, Press = 92.5666245068657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.06 | 25.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.03405 160.03405 -2.4891273 -2.4891273 314.41211 314.41211 17497654 17497654 9.8641324 9.8641324 28000 157.95781 157.95781 -2.0921255 -2.0921255 309.62745 309.62745 20565938 20565938 8.3360361 8.3360361 Loop time of 2.68428 on 1 procs for 1000 steps with 4000 atoms Performance: 32.187 ns/day, 0.746 hours/ns, 372.540 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2043 | 2.2043 | 2.2043 | 0.0 | 82.12 Neigh | 0.15377 | 0.15377 | 0.15377 | 0.0 | 5.73 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 0.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29276 | 0.29276 | 0.29276 | 0.0 | 10.91 Other | | 0.01372 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2301 ave 2301 max 2301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34812 ave 34812 max 34812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34812 Ave neighs/atom = 8.703 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.937550770717, Press = 88.9524672265575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 157.95781 157.95781 -2.0921255 -2.0921255 309.62745 309.62745 20565938 20565938 8.3360361 8.3360361 29000 160.05575 160.05575 -1.8204035 -1.8204035 313.1604 313.1604 24149249 24149249 7.1527858 7.1527858 Loop time of 2.34208 on 1 procs for 1000 steps with 4000 atoms Performance: 36.890 ns/day, 0.651 hours/ns, 426.970 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9306 | 1.9306 | 1.9306 | 0.0 | 82.43 Neigh | 0.13178 | 0.13178 | 0.13178 | 0.0 | 5.63 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22817 | 0.22817 | 0.22817 | 0.0 | 9.74 Other | | 0.03321 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29602 ave 29602 max 29602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29602 Ave neighs/atom = 7.4005 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.898804114874, Press = 85.5808453610974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.09 | 25.09 | 25.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.05575 160.05575 -1.8204035 -1.8204035 313.1604 313.1604 24149249 24149249 7.1527858 7.1527858 30000 162.49064 162.49064 -1.6567351 -1.6567351 317.55422 317.55422 28371189 28371189 6.1555572 6.1555572 Loop time of 2.22478 on 1 procs for 1000 steps with 4000 atoms Performance: 38.835 ns/day, 0.618 hours/ns, 449.483 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7979 | 1.7979 | 1.7979 | 0.0 | 80.81 Neigh | 0.10288 | 0.10288 | 0.10288 | 0.0 | 4.62 Comm | 0.037825 | 0.037825 | 0.037825 | 0.0 | 1.70 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27287 | 0.27287 | 0.27287 | 0.0 | 12.26 Other | | 0.01328 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1987 ave 1987 max 1987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25312 ave 25312 max 25312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25312 Ave neighs/atom = 6.328 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924716808081, Press = 82.4341659120777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.1 | 25.1 | 25.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.49064 162.49064 -1.6567351 -1.6567351 317.55422 317.55422 28371189 28371189 6.1555572 6.1555572 31000 158.62343 158.62343 -1.523206 -1.523206 309.81453 309.81453 33297385 33297385 5.1134359 5.1134359 Loop time of 2.1105 on 1 procs for 1000 steps with 4000 atoms Performance: 40.938 ns/day, 0.586 hours/ns, 473.821 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.615 | 1.615 | 1.615 | 0.0 | 76.52 Neigh | 0.15013 | 0.15013 | 0.15013 | 0.0 | 7.11 Comm | 0.034474 | 0.034474 | 0.034474 | 0.0 | 1.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27751 | 0.27751 | 0.27751 | 0.0 | 13.15 Other | | 0.03332 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1868 ave 1868 max 1868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21486 ave 21486 max 21486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21486 Ave neighs/atom = 5.3715 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867553271817, Press = 79.4899502184839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.13 | 25.13 | 25.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 158.62343 158.62343 -1.523206 -1.523206 309.81453 309.81453 33297385 33297385 5.1134359 5.1134359 32000 160.62077 160.62077 -1.086404 -1.086404 312.8335 312.8335 39070442 39070442 4.4248954 4.4248954 Loop time of 1.87448 on 1 procs for 1000 steps with 4000 atoms Performance: 46.093 ns/day, 0.521 hours/ns, 533.481 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 73.94 Neigh | 0.15036 | 0.15036 | 0.15036 | 0.0 | 8.02 Comm | 0.036071 | 0.036071 | 0.036071 | 0.0 | 1.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26924 | 0.26924 | 0.26924 | 0.0 | 14.36 Other | | 0.03271 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1767 ave 1767 max 1767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18526 ave 18526 max 18526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18526 Ave neighs/atom = 4.6315 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855644193836, Press = 76.7328122540679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.15 | 25.15 | 25.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 160.62077 160.62077 -1.086404 -1.086404 312.8335 312.8335 39070442 39070442 4.4248954 4.4248954 33000 161.52072 161.52072 -0.93273521 -0.93273521 314.27722 314.27722 45844840 45844840 3.772318 3.772318 Loop time of 1.78742 on 1 procs for 1000 steps with 4000 atoms Performance: 48.338 ns/day, 0.497 hours/ns, 559.465 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2859 | 1.2859 | 1.2859 | 0.0 | 71.94 Neigh | 0.11907 | 0.11907 | 0.11907 | 0.0 | 6.66 Comm | 0.035918 | 0.035918 | 0.035918 | 0.0 | 2.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29369 | 0.29369 | 0.29369 | 0.0 | 16.43 Other | | 0.05279 | | | 2.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1698 ave 1698 max 1698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 3.8955 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859144444469, Press = 74.1470967240669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.18 | 25.18 | 25.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 161.52072 161.52072 -0.93273521 -0.93273521 314.27722 314.27722 45844840 45844840 3.772318 3.772318 34000 163.56798 163.56798 -0.73678691 -0.73678691 317.85871 317.85871 53773150 53773150 3.2703144 3.2703144 Loop time of 1.73936 on 1 procs for 1000 steps with 4000 atoms Performance: 49.674 ns/day, 0.483 hours/ns, 574.926 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 70.60 Neigh | 0.1296 | 0.1296 | 0.1296 | 0.0 | 7.45 Comm | 0.055497 | 0.055497 | 0.055497 | 0.0 | 3.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31333 | 0.31333 | 0.31333 | 0.0 | 18.01 Other | | 0.01289 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13394 ave 13394 max 13394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13394 Ave neighs/atom = 3.3485 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.884286676609, Press = 71.7185911603441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.21 | 25.21 | 25.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 163.56798 163.56798 -0.73678691 -0.73678691 317.85871 317.85871 53773150 53773150 3.2703144 3.2703144 35000 163.08367 163.08367 -0.72829707 -0.72829707 316.90536 316.90536 63062846 63062846 2.7745345 2.7745345 Loop time of 1.48647 on 1 procs for 1000 steps with 4000 atoms Performance: 58.124 ns/day, 0.413 hours/ns, 672.733 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92599 | 0.92599 | 0.92599 | 0.0 | 62.29 Neigh | 0.26786 | 0.26786 | 0.26786 | 0.0 | 18.02 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 0.97 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22624 | 0.22624 | 0.22624 | 0.0 | 15.22 Other | | 0.0519 | | | 3.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1506 ave 1506 max 1506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11476 ave 11476 max 11476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11476 Ave neighs/atom = 2.869 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892606396061, Press = 69.4344535899732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.25 | 25.25 | 25.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.08367 163.08367 -0.72829707 -0.72829707 316.90536 316.90536 63062846 63062846 2.7745345 2.7745345 36000 159.97026 159.97026 -0.622268 -0.622268 310.67713 310.67713 73931348 73931348 2.3240769 2.3240769 Loop time of 1.48797 on 1 procs for 1000 steps with 4000 atoms Performance: 58.066 ns/day, 0.413 hours/ns, 672.058 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95328 | 0.95328 | 0.95328 | 0.0 | 64.07 Neigh | 0.16899 | 0.16899 | 0.16899 | 0.0 | 11.36 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 0.97 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33922 | 0.33922 | 0.33922 | 0.0 | 22.80 Other | | 0.01207 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1399 ave 1399 max 1399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9914 ave 9914 max 9914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9914 Ave neighs/atom = 2.4785 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.899530577289, Press = 67.2831252096013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.29 | 25.29 | 25.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 159.97026 159.97026 -0.622268 -0.622268 310.67713 310.67713 73931348 73931348 2.3240769 2.3240769 37000 159.03449 159.03449 -0.59239836 -0.59239836 308.80904 308.80904 86567778 86567778 1.9658588 1.9658588 Loop time of 1.428 on 1 procs for 1000 steps with 4000 atoms Performance: 60.504 ns/day, 0.397 hours/ns, 700.279 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97643 | 0.97643 | 0.97643 | 0.0 | 68.38 Neigh | 0.12109 | 0.12109 | 0.12109 | 0.0 | 8.48 Comm | 0.034086 | 0.034086 | 0.034086 | 0.0 | 2.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28359 | 0.28359 | 0.28359 | 0.0 | 19.86 Other | | 0.01277 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1321 ave 1321 max 1321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8400 ave 8400 max 8400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8400 Ave neighs/atom = 2.1 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.830613149662, Press = 65.2538407844409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.34 | 25.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 159.03449 159.03449 -0.59239836 -0.59239836 308.80904 308.80904 86567778 86567778 1.9658588 1.9658588 38000 161.28941 161.28941 -0.6075978 -0.6075978 313.20073 313.20073 1.0137169e+08 1.0137169e+08 1.701214 1.701214 Loop time of 1.34819 on 1 procs for 1000 steps with 4000 atoms Performance: 64.086 ns/day, 0.374 hours/ns, 741.733 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84096 | 0.84096 | 0.84096 | 0.0 | 62.38 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 11.88 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 0.99 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30208 | 0.30208 | 0.30208 | 0.0 | 22.41 Other | | 0.03166 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7228 Ave neighs/atom = 1.807 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805110041763, Press = 63.3378234672104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.39 | 25.39 | 25.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 161.28941 161.28941 -0.6075978 -0.6075978 313.20073 313.20073 1.0137169e+08 1.0137169e+08 1.701214 1.701214 39000 161.37356 161.37356 -0.51025359 -0.51025359 313.17521 313.17521 1.1874558e+08 1.1874558e+08 1.4562509 1.4562509 Loop time of 1.33274 on 1 procs for 1000 steps with 4000 atoms Performance: 64.829 ns/day, 0.370 hours/ns, 750.332 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95823 | 0.95823 | 0.95823 | 0.0 | 71.90 Neigh | 0.12475 | 0.12475 | 0.12475 | 0.0 | 9.36 Comm | 0.033684 | 0.033684 | 0.033684 | 0.0 | 2.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2042 | 0.2042 | 0.2042 | 0.0 | 15.32 Other | | 0.01185 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1206 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6216 ave 6216 max 6216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6216 Ave neighs/atom = 1.554 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806543692292, Press = 61.5265760809232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.44 | 25.44 | 25.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 161.37356 161.37356 -0.51025359 -0.51025359 313.17521 313.17521 1.1874558e+08 1.1874558e+08 1.4562509 1.4562509 40000 163.75817 163.75817 -0.46154914 -0.46154914 317.69419 317.69419 1.3906491e+08 1.3906491e+08 1.2573001 1.2573001 Loop time of 1.20855 on 1 procs for 1000 steps with 4000 atoms Performance: 71.490 ns/day, 0.336 hours/ns, 827.435 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78494 | 0.78494 | 0.78494 | 0.0 | 64.95 Neigh | 0.13016 | 0.13016 | 0.13016 | 0.0 | 10.77 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 1.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24958 | 0.24958 | 0.24958 | 0.0 | 20.65 Other | | 0.03113 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5272 ave 5272 max 5272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5272 Ave neighs/atom = 1.318 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823973092751, Press = 59.8120297097264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.54 | 25.54 | 25.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 163.75817 163.75817 -0.46154914 -0.46154914 317.69419 317.69419 1.3906491e+08 1.3906491e+08 1.2573001 1.2573001 41000 163.53042 163.53042 -0.33873253 -0.33873253 317.01599 317.01599 1.6274388e+08 1.6274388e+08 1.0725119 1.0725119 Loop time of 1.19317 on 1 procs for 1000 steps with 4000 atoms Performance: 72.412 ns/day, 0.331 hours/ns, 838.103 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70076 | 0.70076 | 0.70076 | 0.0 | 58.73 Neigh | 0.14293 | 0.14293 | 0.14293 | 0.0 | 11.98 Comm | 0.032265 | 0.032265 | 0.032265 | 0.0 | 2.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30614 | 0.30614 | 0.30614 | 0.0 | 25.66 Other | | 0.01104 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4486 Ave neighs/atom = 1.1215 Neighbor list builds = 51 Dangerous builds = 0 if "${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 162743875.921719 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:20:30