LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.049999 4.049999 4.049999 Created orthogonal box = (0 0 0) to (40.49999 40.49999 40.49999) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.49999 40.49999 40.49999) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.0760923112 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_093637366498_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66430.076 66430.076 2270.253 2270.253 1000 -13146.726 -13146.726 -13295.514 -13295.514 287.84042 287.84042 67449.119 67449.119 569.83614 569.83614 Loop time of 698.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 194.076 hours/ns, 1.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 697.67 | 697.67 | 697.67 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.02 Output | 0.00028107 | 0.00028107 | 0.00028107 | 0.0 | 0.00 Modify | 0.74644 | 0.74644 | 0.74644 | 0.0 | 0.11 Other | | 0.1011 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13146.726 -13146.726 -13295.514 -13295.514 287.84042 287.84042 67449.119 67449.119 569.83614 569.83614 2000 -13158.896 -13158.896 -13301.175 -13301.175 275.24709 275.24709 67483.611 67483.611 -327.17956 -327.17956 Loop time of 757.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.425 hours/ns, 1.320 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 756.46 | 756.46 | 756.46 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16397 | 0.16397 | 0.16397 | 0.0 | 0.02 Output | 0.00022996 | 0.00022996 | 0.00022996 | 0.0 | 0.00 Modify | 0.80545 | 0.80545 | 0.80545 | 0.0 | 0.11 Other | | 0.1055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 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: 538698 ave 538698 max 538698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538698 Ave neighs/atom = 134.6745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13158.896 -13158.896 -13301.175 -13301.175 275.24709 275.24709 67483.611 67483.611 -327.17956 -327.17956 3000 -13154.363 -13154.363 -13292.775 -13292.775 267.76796 267.76796 67492.682 67492.682 -15.141906 -15.141906 Loop time of 730.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 202.947 hours/ns, 1.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.57 | 729.57 | 729.57 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.02 Output | 0.00028222 | 0.00028222 | 0.00028222 | 0.0 | 0.00 Modify | 0.77139 | 0.77139 | 0.77139 | 0.0 | 0.11 Other | | 0.1034 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5974 ave 5974 max 5974 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: 538590 ave 538590 max 538590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538590 Ave neighs/atom = 134.6475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, ch yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13089.418 -13089.418 -13261.437 -13261.437 332.7833 332.7833 67709.419 67709.419 228.22234 228.22234 4000 -13090.813 -13090.813 -13268.533 -13268.533 343.81153 343.81153 67735.062 67735.062 -446.48225 -446.48225 Loop time of 712.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 197.833 hours/ns, 1.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 711.22 | 711.22 | 711.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.02 Output | 0.00022934 | 0.00022934 | 0.00022934 | 0.0 | 0.00 Modify | 0.72396 | 0.72396 | 0.72396 | 0.0 | 0.10 Other | | 0.101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5968 ave 5968 max 5968 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: 538534 ave 538534 max 538534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538534 Ave neighs/atom = 134.6335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13090.813 -13090.813 -13268.533 -13268.533 343.81153 343.81153 67735.062 67735.062 -446.48225 -446.48225 5000 -13092.35 -13092.35 -13263.052 -13263.052 330.23455 330.23455 67701.557 67701.557 201.86835 201.86835 Loop time of 744.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.883 hours/ns, 1.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.73 | 743.73 | 743.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16206 | 0.16206 | 0.16206 | 0.0 | 0.02 Output | 0.00023968 | 0.00023968 | 0.00023968 | 0.0 | 0.00 Modify | 0.78059 | 0.78059 | 0.78059 | 0.0 | 0.10 Other | | 0.1066 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5966 ave 5966 max 5966 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: 538400 ave 538400 max 538400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538400 Ave neighs/atom = 134.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.55615586716, Press = 54.9496699433182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13092.35 -13092.35 -13263.052 -13263.052 330.23455 330.23455 67701.557 67701.557 201.86835 201.86835 6000 -13089.54 -13089.54 -13261.922 -13261.922 333.48468 333.48468 67724.463 67724.463 62.852161 62.852161 Loop time of 757.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.545 hours/ns, 1.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 756.87 | 756.87 | 756.87 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16418 | 0.16418 | 0.16418 | 0.0 | 0.02 Output | 0.00019151 | 0.00019151 | 0.00019151 | 0.0 | 0.00 Modify | 0.81883 | 0.81883 | 0.81883 | 0.0 | 0.11 Other | | 0.1064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992 ave 5992 max 5992 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: 538500 ave 538500 max 538500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538500 Ave neighs/atom = 134.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765201716714, Press = 10.6426393116587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13089.54 -13089.54 -13261.922 -13261.922 333.48468 333.48468 67724.463 67724.463 62.852161 62.852161 7000 -13093.699 -13093.699 -13263.203 -13263.203 327.91655 327.91655 67652.904 67652.904 739.55867 739.55867 Loop time of 724.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.313 hours/ns, 1.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 723.68 | 723.68 | 723.68 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.02 Output | 0.00022755 | 0.00022755 | 0.00022755 | 0.0 | 0.00 Modify | 0.78625 | 0.78625 | 0.78625 | 0.0 | 0.11 Other | | 0.1037 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5974 ave 5974 max 5974 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: 538548 ave 538548 max 538548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538548 Ave neighs/atom = 134.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.161967775842, Press = -4.06222474449536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13093.699 -13093.699 -13263.203 -13263.203 327.91655 327.91655 67652.904 67652.904 739.55867 739.55867 8000 -13087.41 -13087.41 -13262.226 -13262.226 338.19327 338.19327 67842.183 67842.183 -1384.5369 -1384.5369 Loop time of 745.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 207.040 hours/ns, 1.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.25 | 744.25 | 744.25 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16666 | 0.16666 | 0.16666 | 0.0 | 0.02 Output | 0.00031092 | 0.00031092 | 0.00031092 | 0.0 | 0.00 Modify | 0.8212 | 0.8212 | 0.8212 | 0.0 | 0.11 Other | | 0.1059 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033 ave 6033 max 6033 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: 538646 ave 538646 max 538646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538646 Ave neighs/atom = 134.6615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.142007054171, Press = -8.60571699160485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.41 -13087.41 -13262.226 -13262.226 338.19327 338.19327 67842.183 67842.183 -1384.5369 -1384.5369 9000 -13092.243 -13092.243 -13265.729 -13265.729 335.61861 335.61861 67702.927 67702.927 49.13739 49.13739 Loop time of 765.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.744 hours/ns, 1.306 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 764.75 | 764.75 | 764.75 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.02 Output | 0.00019239 | 0.00019239 | 0.00019239 | 0.0 | 0.00 Modify | 0.84888 | 0.84888 | 0.84888 | 0.0 | 0.11 Other | | 0.109 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 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: 538086 ave 538086 max 538086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538086 Ave neighs/atom = 134.5215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469207814741, Press = 13.1050415289861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13092.243 -13092.243 -13265.729 -13265.729 335.61861 335.61861 67702.927 67702.927 49.13739 49.13739 10000 -13084.605 -13084.605 -13263.181 -13263.181 345.46733 345.46733 67685.346 67685.346 556.11162 556.11162 Loop time of 704.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.815 hours/ns, 1.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 703.93 | 703.93 | 703.93 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.02 Output | 0.00019991 | 0.00019991 | 0.00019991 | 0.0 | 0.00 Modify | 0.74979 | 0.74979 | 0.74979 | 0.0 | 0.11 Other | | 0.1027 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 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: 538534 ave 538534 max 538534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538534 Ave neighs/atom = 134.6335 Neighbor list builds = 0 Dangerous builds = 0 fla flag: Temp = 273.564117103168, Press = -4.73862189818654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13150.93 -13150.93 -13295.896 -13295.896 280.44697 280.44697 67510.615 67510.615 -335.58723 -335.58723 11000 -13155.28 -13155.28 -13296.796 -13296.796 273.77318 273.77318 67460.704 67460.704 164.76229 164.76229 Loop time of 765.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.537 hours/ns, 1.307 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 764.01 | 764.01 | 764.01 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.02 Output | 0.00026518 | 0.00026518 | 0.00026518 | 0.0 | 0.00 Modify | 0.84428 | 0.84428 | 0.84428 | 0.0 | 0.11 Other | | 0.1058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 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: 538700 ave 538700 max 538700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538700 Ave neighs/atom = 134.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576933703461, Press = -3.53107826098471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13155.28 -13155.28 -13296.796 -13296.796 273.77318 273.77318 67460.704 67460.704 164.76229 164.76229 12000 -13158.598 -13158.598 -13296.43 -13296.43 266.64543 266.64543 67404.918 67404.918 820.97025 820.97025 Loop time of 735.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.413 hours/ns, 1.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 734.81 | 734.81 | 734.81 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.02 Output | 0.00019246 | 0.00019246 | 0.00019246 | 0.0 | 0.00 Modify | 0.80581 | 0.80581 | 0.80581 | 0.0 | 0.11 Other | | 0.1035 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 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: 538688 ave 538688 max 538688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538688 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484584184131, Press = 0.328854566657134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13158.598 -13158.598 -13296.43 -13296.43 266.64543 266.64543 67404.918 67404.918 820.97025 820.97025 13000 -13154.443 -13154.443 -13296.493 -13296.493 274.80456 274.80456 67461.358 67461.358 198.83134 198.83134 Loop time of 752.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.891 hours/ns, 1.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 750.9 | 750.9 | 750.9 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.02 Output | 0.0001946 | 0.0001946 | 0.0001946 | 0.0 | 0.00 Modify | 0.83564 | 0.83564 | 0.83564 | 0.0 | 0.11 Other | | 0.105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6010 ave 6010 max 6010 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: 538938 ave 538938 max 538938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538938 Ave neighs/atom = 134.7345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.285363217096, Press = 3.77331920374718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13154.443 -13154.443 -13296.493 -13296.493 274.80456 274.80456 67461.358 67461.358 198.83134 198.83134 14000 -13164.157 -13164.157 2.285 -13272.285 307.36729 307.36729 67701.22 67701.22 -660.19616 -660.19616 Loop time of 764.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.312 hours/ns, 1.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 763.19 | 763.19 | 763.19 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17183 | 0.17183 | 0.17183 | 0.0 | 0.02 Output | 0.00052494 | 0.00052494 | 0.00052494 | 0.0 | 0.00 Modify | 0.84935 | 0.84935 | 0.84935 | 0.0 | 0.11 Other | | 0.1094 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5956 ave 5956 max 5956 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: 538798 ave 538798 max 538798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538798 Ave neighs/atom = 134.6995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.797862502525, Press = -1.4100202583819 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13113.404 -13113.404 -13272.285 -13272.285 307.36729 307.36729 67701.22 67701.22 -660.19616 -660.19616 15000 -13116.457 -13116.457 -13275.854 -13275.854 308.36439 308.36439 67714.293 67714.293 -1028.9293 -1028.9293 Loop time of 748.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 207.965 hours/ns, 1.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.59 | 747.59 | 747.59 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.02 Output | 0.0002909 | 0.0002909 | 0.0002909 | 0.0 | 0.00 Modify | 0.81108 | 0.81108 | 0.81108 | 0.0 | 0.11 Other | | 0.1055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 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: 538470 ave 538470 max 538470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538470 Ave neighs/atom = 134.6175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847671188638, Press = 2.1264524620729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13116.457 -13116.457 -13275.854 -13275.854 308.36439 308.36439 67714.293 67714.293 -1028.9293 -1028.9293 16000 -13111.182 -13111.182 -13274.757 -13274.757 316.44789 316.44789 67692.811 67692.811 -665.8125 -665.8125 Loop time of 761.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 211.559 hours/ns, 1.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 760.51 | 760.51 | 760.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.02 Output | 0.00019101 | 0.00019101 | 0.00019101 | 0.0 | 0.00 Modify | 0.82735 | 0.82735 | 0.82735 | 0.0 | 0.11 Other | | 0.1088 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 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: 538378 ave 538378 max 538378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538378 Ave neighs/atom = 134.5945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718957467665, Press = 4.19712788919155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13111.182 -13111.182 -13274.757 -13274.757 316.44789 316.44789 67692.811 67692.811 -665.8125 -665.8125 17000 -13112.295 -13112.295 -13274.115 -13274.115 313.05271 313.05271 67597.38 67597.38 511.00309 511.00309 Loop time of 732.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.344 hours/ns, 1.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 730.97 | 730.97 | 730.97 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.02 Output | 0.00018906 | 0.00018906 | 0.00018906 | 0.0 | 0.00 Modify | 0.79342 | 0.79342 | 0.79342 | 0.0 | 0.11 Other | | 0.1047 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5962 ave 5962 max 5962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min HistHistogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538644 ave 538644 max 538644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538644 Ave neighs/atom = 134.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035471754876, Press = -1.07472956826628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13097.994 -13097.994 -13268.752 -13268.752 330.34385 330.34385 67716.954 67716.954 -446.55772 -446.55772 18000 -13090.683 -13090.683 -13261.828 -13261.828 331.09185 331.09185 67770.579 67770.579 -584.50589 -584.50589 Loop time of 754.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 209.608 hours/ns, 1.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.47 | 753.47 | 753.47 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17049 | 0.17049 | 0.17049 | 0.0 | 0.02 Output | 0.00020026 | 0.00020026 | 0.00020026 | 0.0 | 0.00 Modify | 0.83687 | 0.83687 | 0.83687 | 0.0 | 0.11 Other | | 0.1075 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 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: 538620 ave 538620 max 538620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538620 Ave neighs/atom = 134.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951979145318, Press = 2.0368091948392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13090.683 -13090.683 -13261.828 -13261.828 331.09185 331.09185 67770.579 67770.579 -584.50589 -584.50589 19000 -13101.333 -13101.333 -13268.606 -13268.606 323.60012 323.60012 67541.79 67541.79 1632.7307 1632.7307 Loop time of 764.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.223 hours/ns, 1.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 762.89 | 762.89 | 762.89 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.02 Output | 0.00021539 | 0.00021539 | 0.00021539 | 0.0 | 0.00 Modify | 0.84158 | 0.84158 | 0.84158 | 0.0 | 0.11 Other | | 0.1076 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 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: 538364 ave 538364 max 538364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538364 Ave neighs/atom = 134.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783945269249, Press = 1.48732689961805 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13101.333 -13101.333 -13268.606 -13268.606 323.60012 323.60012 67541.79 67541.79 1632.7307 1632.7307 20000 -13090.059 -13090.059 -13262.077 -13262.077 332.78011 332.78011 67781.678 67781.678 -703.44135 -703.44135 Loop time of 690.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.937 hours/ns, 1.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 689.98 | 689.98 | 689.98 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.02 Output | 0.00023878 | 0.00023878 | 0.00023878 | 0.0 | 0.00 Modify | 0.73584 | 0.73584 | 0.73584 | 0.0 | 0.11 Other | | 0.09772 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 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: 538738 ave 538738 max 538738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538738 Ave neighs/atom = 134.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790269942766, Press = -4.23534896014283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13109.387 -13109.387 -13272.054 -13272.054 314.69038 314.69038 67650.981 67650.981 -5.5016072 -5.5016072 21000 -13111.892 -13111.892 -13273.527 -13273.527 312.69496 312.69496 67670.312 67670.312 -310.47852 -310.47852 Loop time of 708.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.888 hours/ns, 1.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 707.79 | 707.79 | 707.79 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.02 Output | 0.00018997 | 0.00018997 | 0.00018997 | 0.0 | 0.00 Modify | 0.75453 | 0.75453 | 0.75453 | 0.0 | 0.11 Other | | 0.1017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5967 ave 5967 max 5967 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: 538612 ave 538612 max 538612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538612 Ave neighs/atom = 134.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683916933835, Press = 1.00273306626261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13111.892 -13111.892 -13273.527 -13273.527 312.69496 312.69496 67670.312 67670.312 -310.47852 -310.47852 22000 -13109.991 -13109.991 -13272.669 -13272.669 314.7127 314.7127 67652.552 67652.552 -15.008117 -15.008117 Loop time of 747.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 207.548 hours/ns, 1.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 746.09 | 746.09 | 746.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.02 Output | 0.0001957 | 0.0001957 | 0.0001957 | 0.0 | 0.00 Modify | 0.81216 | 0.81216 | 0.81216 | 0.0 | 0.11 Other | | 0.1051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5966 ave 5966 max 5966 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: 538468 ave 538468 max 538468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538468 Ave neighs/atom = 134.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867149117679, Press = 1.82623961208378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13109.991 -13109.991 -13272.669 -13272.669 314.7127 314.7127 67652.552 67652.552 -15.008117 -15.008117 23000 -13112.098 -13112.098 -13276.099 -13276.099 317.27032 317.27032 67569.265 67569.265 692.74968 692.74968 Loop time of 745.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 207.178 hours/ns, 1.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.75 | 744.75 | 744.75 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.02 Output | 0.00019438 | 0.00019438 | 0.00019438 | 0.0 | 0.00 Modify | 0.81949 | 0.81949 | 0.81949 | 0.0 | 0.11 Other | | 0.1064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007 ave 6007 max 6007 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: 538528 ave 538528 max 538528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538528 Ave neighs/atom = 134.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881054719744, Press = 2.82981071811195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13112.098 -13112.098 -13276.099 -13276.099 317.27032 317.27032 67569.265 67569.265 692.74968 692.74968 24000 -13110.406 -13110.406 -13275.043 -13275.043 318.5013 318.5013 67518.184 67518.184 1390.5459 1390.5459 Loop time of 735.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 204.246 hours/ns, 1.360 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 734.24 | 734.24 | 734.24 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.02 Output | 0.00035097 | 0.00035097 | 0.00035097 | 0.0 | 0.00 Modify | 0.78426 | 0.78426 | 0.78426 | 0.0 | 0.11 Other | | 0.1028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5978 ave 5978 max 5978 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: 538690 ave 538690 max 538690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538690 Ave neighs/atom = 134.6725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866830460665, Press = 0.537497943873981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13110.406 -13110.406 -13275.043 -13275.043 318.5013 318.5013 67518.184 67518.184 1390.5459 1390.5459 25000 -13116.671 -13116.671 -13278.253 -13278.253 312.5911 312.5911 67598.515 67598.515 178.31063 178.31063 Loop time of 748.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.037 hours/ns, 1.335 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.83 | 747.83 | 747.83 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16981 | 0.16981 | 0.16981 | 0.0 | 0.02 Output | 0.00019507 | 0.00019507 | 0.00019507 | 0.0 | 0.00 Modify | 0.82487 | 0.82487 | 0.82487 | 0.0 | 0.11 Other | | 0.1056 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028 ave 6028 max 6028 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: 538830 ave 538830 max 538830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538830 Ave neighs/atom = 134.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849407348239, Press = -0.637748293549283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13116.671 -13116.671 -13278.253 -13278.253 312.5911 312.5911 67598.515 67598.515 178.31063 178.31063 26000 -13111.337 -13111.337 -13271.093 -13271.093 309.05875 309.05875 67667.201 67667.201 -182.29721 -182.29721 Loop time of 758.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.704 hours/ns, 1.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 757.43 | 757.43 | 757.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16643 | 0.16643 | 0.16643 | 0.0 | 0.02 Output | 0.00019418 | 0.00019418 | 0.00019418 | 0.0 | 0.00 Modify | 0.83354 | 0.83354 | 0.83354 | 0.0 | 0.11 Other | | 0.1064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5973 ave 5973 max 5973 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: 538526 ave 538526 max 538526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538526 Ave neighs/atom = 134.6315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79656068117, Press = 0.224277160409696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13111.337 -13111.337 -13271.093 -13271.093 309.05875 309.05875 67667.201 67667.201 -182.29721 -182.29721 27000 -13112.303 -13112.303 -13273.727 -13273.727 312.28467 312.28467 67670.314 67670.314 -351.18419 -351.18419 Loop time of 710.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.308 hours/ns, 1.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 709.29 | 709.29 | 709.29 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.02 Output | 0.0001904 | 0.0001904 | 0.0001904 | 0.0 | 0.00 Modify | 0.76171 | 0.76171 | 0.76171 | 0.0 | 0.11 Other | | 0.1014 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944 ave 5944 max 5944 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: 538558 ave 538558 max 538558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538558 Ave neighs/atom = 134.6395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893526487891, Press = 0.998809749851252 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13112.303 -13112.303 -13273.727 -13273.727 312.28467 312.28467 67670.314 67670.314 -351.18419 -351.18419 28000 -13114.537 -13114.537 -13274.787 -13274.787 310.01498 310.01498 67618.431 67618.431 158.34719 158.34719 Loop time of 649.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.392 hours/ns, 1.540 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 648.51 | 648.51 | 648.51 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.02 Output | 0.00019557 | 0.00019557 | 0.00019557 | 0.0 | 0.00 Modify | 0.66661 | 0.66661 | 0.66661 | 0.0 | 0.10 Other | | 0.09749 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 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: 538422 ave 538422 max 538422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538422 Ave neighs/atom = 134.6055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946734440938, Press = 1.03772096780685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13114.537 -13114.537 -13274.787 -13274.787 310.01498 310.01498 67618.431 67618.431 158.34719 158.34719 29000 -13112.315 -13112.315 -13271.957 -13271.957 308.83832 308.83832 67635.442 67635.442 158.74264 158.74264 Loop time of 648.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.035 hours/ns, 1.543 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.22 | 647.22 | 647.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14133 | 0.14133 | 0.14133 | 0.0 | 0.02 Output | 0.00019442 | 0.00019442 | 0.00019442 | 0.0 | 0.00 Modify | 0.66656 | 0.66656 | 0.66656 | 0.0 | 0.10 Other | | 0.09801 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5954 ave 5954 max 5954 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: 538668 ave 538668 max 538668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538668 Ave neighs/atom = 134.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969804882475, Press = 0.784641900234973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13112.315 -13112.315 -13271.957 -13271.957 308.83832 308.83832 67635.442 67635.442 158.74264 158.74264 30000 -13115.82 -13115.82 -13277.24 -13277.24 312.27937 312.27937 67606.317 67606.317 106.19917 106.19917 Loop time of 648.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.246 hours/ns, 1.541 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.98 | 647.98 | 647.98 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.02 Output | 0.00024006 | 0.00024006 | 0.00024006 | 0.0 | 0.00 Modify | 0.66723 | 0.66723 | 0.66723 | 0.0 | 0.10 Other | | 0.09765 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 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: 538608 ave 538608 max 538608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538608 Ave neighs/atom = 134.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970241822595, Press = 1.21068590896954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13115.82 -13115.82 -13277.24 -13277.24 312.27937 312.27937 67606.317 67606.317 106.19917 106.19917 31000 -13110 -13110 -13270.535 -13270.535 310.5653 310.5653 67559.179 67559.179 1184.2855 1184.2855 Loop time of 648.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.200 hours/ns, 1.541 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.81 | 647.81 | 647.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.02 Output | 0.00019327 | 0.00019327 | 0.00019327 | 0.0 | 0.00 Modify | 0.66797 | 0.66797 | 0.66797 | 0.0 | 0.10 Other | | 0.09675 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 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: 538578 ave 538578 max 538578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538578 Ave neighs/atom = 134.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947258646017, Press = 0.866623788979912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13110 -13110 -13270.535 -13270.535 310.5653 310.5653 67559.179 67559.179 1184.2855 1184.2855 32000 -13116.762 -13116.762 -13276.912 -13276.912 309.82063 309.82063 67578.625 67578.625 523.85547 523.85547 Loop time of 649.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.385 hours/ns, 1.540 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 648.48 | 648.48 | 648.48 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14376 | 0.14376 | 0.14376 | 0.0 | 0.02 Output | 0.00019565 | 0.00019565 | 0.00019565 | 0.0 | 0.00 Modify | 0.66636 | 0.66636 | 0.66636 | 0.0 | 0.10 Other | | 0.09666 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5969 ave 5969 max 5969 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: 538574 ave 538574 max 538574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538574 Ave neighs/atom = 134.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89767183343, Press = -0.346526031327531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13116.762 -13116.762 -13276.912 -13276.912 309.82063 309.82063 67578.625 67578.625 523.85547 523.85547 33000 -13111.278 -13111.278 -13273.59 -13273.59 314.003 314.003 67702.9 67702.9 -705.23551 -705.23551 Loop time of 650.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.715 hours/ns, 1.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.66 | 649.66 | 649.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.02 Output | 0.00023812 | 0.00023812 | 0.00023812 | 0.0 | 0.00 Modify | 0.67035 | 0.67035 | 0.67035 | 0.0 | 0.10 Other | | 0.09829 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5990 ave 5990 max 5990 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: 538768 ave 538768 max 538768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538768 Ave neighs/atom = 134.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862449712618, Press = -0.174474248269293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13111.278 -13111.278 -13273.59 -13273.59 314.003 314.003 67702.9 67702.9 -705.23551 -705.23551 34000 -13112.908 -13112.908 -13271.303 -13271.303 306.42708 306.42708 67693.661 67693.661 -488.50706 -488.50706 Loop time of 649.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.423 hours/ns, 1.540 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 648.61 | 648.61 | 648.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.02 Output | 0.00024277 | 0.00024277 | 0.00024277 | 0.0 | 0.00 Modify | 0.66791 | 0.66791 | 0.66791 | 0.0 | 0.10 Other | | 0.09642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 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: 538464 ave 538464 max 538464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538464 Ave neighs/atom = 134.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83302327188, Press = 0.907766708300133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13112.908 -13112.908 -13271.303 -13271.303 306.42708 306.42708 67693.661 67693.661 -488.50706 -488.50706 35000 -13114.351 -13114.351 -13275.89 -13275.89 312.50761 312.50761 67653.053 67653.053 -255.15393 -255.15393 Loop time of 650.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.706 hours/ns, 1.537 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.63 | 649.63 | 649.63 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.02 Output | 0.00019635 | 0.00019635 | 0.00019635 | 0.0 | 0.00 Modify | 0.66944 | 0.66944 | 0.66944 | 0.0 | 0.10 Other | | 0.09694 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5974 ave 5974 max 5974 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: 538500 ave 538500 max 538500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538500 Ave neighs/atom = 134.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844514395115, Press = 1.24377315719818 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13114.351 -13114.351 -13275.89 -13275.89 312.50761 312.50761 67653.053 67653.053 -255.15393 -255.15393 36000 -13112.952 -13112.952 -13273.331 -13273.331 310.26289 310.26289 67576.591 67576.591 856.12932 856.12932 Loop time of 650.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.770 hours/ns, 1.537 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.86 | 649.86 | 649.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 0.02 Output | 0.00019512 | 0.00019512 | 0.00019512 | 0.0 | 0.00 Modify | 0.67107 | 0.67107 | 0.67107 | 0.0 | 0.10 Other | | 0.09722 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944 ave 5944 max 5944 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: 538582 ave 538582 max 538582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538582 Ave neighs/atom = 134.6455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873983388169, Press = 1.39720730059591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13112.952 -13112.952 -13273.331 -13273.331 310.26289 310.26289 67576.591 67576.591 856.12932 856.12932 37000 -13113.14 -13113.14 -13275.452 -13275.452 314.00518 314.00518 67508.144 67508.144 1493.8174 1493.8174 Loop time of 651.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 181.014 hours/ns, 1.535 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.74 | 650.74 | 650.74 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.02 Output | 0.00020032 | 0.00020032 | 0.00020032 | 0.0 | 0.00 Modify | 0.67181 | 0.67181 | 0.67181 | 0.0 | 0.10 Other | | 0.09648 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5949 ave 5949 max 5949 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: 538596 ave 538596 max 538596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538596 Ave neighs/atom = 134.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895526311016, Press = 0.177031723678055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13113.14 -13113.14 -13275.452 -13275.452 314.00518 314.00518 67508.144 67508.144 1493.8174 1493.8174 38000 -13113.163 -13113.163 -13277.337 -13277.337 317.60546 317.60546 67640.337 67640.337 -178.58598 -178.58598 Loop time of 651.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 181.110 hours/ns, 1.534 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 651.08 | 651.08 | 651.08 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.02 Output | 0.00019721 | 0.00019721 | 0.00019721 | 0.0 | 0.00 Modify | 0.66973 | 0.66973 | 0.66973 | 0.0 | 0.10 Other | | 0.09777 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003 ave 6003 max 6003 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: 538764 ave 538764 max 538764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538764 Ave neighs/atom = 134.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95968168923, Press = -0.706088390112409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13113.163 -13113.163 -13277.337 -13277.337 317.60546 317.60546 67640.337 67640.337 -178.58598 -178.58598 39000 -13114.882 -13114.882 -13275.321 -13275.321 310.38011 310.38011 67676.609 67676.609 -520.05071 -520.05071 Loop time of 650.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.759 hours/ns, 1.537 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.82 | 649.82 | 649.82 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.02 Output | 0.00019785 | 0.00019785 | 0.00019785 | 0.0 | 0.00 Modify | 0.67186 | 0.67186 | 0.67186 | 0.0 | 0.10 Other | | 0.09721 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 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: 538518 ave 538518 max 538518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538518 Ave neighs/atom = 134.6295 Neighbor list builds = 0 Dangerous builds = 0 67636.007755722 LAMMPS calculation completed