LAMMPS (30 Jul 2021) 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 = 6.5814195 6.5814195 6.5814195 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 285074.72533011 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_329881861557_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24815.76 -24815.76 -25077.505 -25077.505 253.15 253.15 285074.73 285074.73 980.69974 980.69974 1000 -24535.107 -24535.107 -24819.806 -24819.806 275.35024 275.35024 287617.22 287617.22 -923.09407 -923.09407 Loop time of 133.744 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.151 hours/ns, 7.477 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 | 131.82 | 131.82 | 131.82 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23383 | 0.23383 | 0.23383 | 0.0 | 0.17 Output | 0.00027627 | 0.00027627 | 0.00027627 | 0.0 | 0.00 Modify | 1.5152 | 1.5152 | 1.5152 | 0.0 | 1.13 Other | | 0.1746 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24535.107 -24535.107 -24819.806 -24819.806 275.35024 275.35024 287617.22 287617.22 -923.09407 -923.09407 2000 -24545.577 -24545.577 -24800.539 -24800.539 246.59014 246.59014 287201.18 287201.18 242.67423 242.67423 Loop time of 133.719 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.144 hours/ns, 7.478 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 | 131.73 | 131.73 | 131.73 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23365 | 0.23365 | 0.23365 | 0.0 | 0.17 Output | 0.00025956 | 0.00025956 | 0.00025956 | 0.0 | 0.00 Modify | 1.5761 | 1.5761 | 1.5761 | 0.0 | 1.18 Other | | 0.1813 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588.00 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266540.0 ave 266540 max 266540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266540 Ave neighs/atom = 33.317500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24545.577 -24545.577 -24800.539 -24800.539 246.59014 246.59014 287201.18 287201.18 242.67423 242.67423 3000 -24535.519 -24535.519 -24801.921 -24801.921 257.65373 257.65373 287199.89 287199.89 120.37419 120.37419 Loop time of 137.856 on 1 procs for 1000 steps with 8000 atoms Performance: 0.627 ns/day, 38.293 hours/ns, 7.254 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 | 135.68 | 135.68 | 135.68 | 0.0 | 98.42 Neigh | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.09 Comm | 0.2437 | 0.2437 | 0.2437 | 0.0 | 0.18 Output | 0.00025834 | 0.00025834 | 0.00025834 | 0.0 | 0.00 Modify | 1.6239 | 1.6239 | 1.6239 | 0.0 | 1.18 Other | | 0.1848 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6654.00 ave 6654 max 6654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266838.0 ave 266838 max 266838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266838 Ave neighs/atom = 33.354750 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24535.519 -24535.519 -24801.921 -24801.921 257.65373 257.65373 287199.89 287199.89 120.37419 120.37419 4000 -24532.96 -24532.96 -24811.76 -24811.76 269.64509 269.64509 287684.25 287684.25 -197.41894 -197.41894 Loop time of 131.671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.656 ns/day, 36.575 hours/ns, 7.595 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 | 129.54 | 129.54 | 129.54 | 0.0 | 98.38 Neigh | 0.1695 | 0.1695 | 0.1695 | 0.0 | 0.13 Comm | 0.2414 | 0.2414 | 0.2414 | 0.0 | 0.18 Output | 0.00026164 | 0.00026164 | 0.00026164 | 0.0 | 0.00 Modify | 1.5444 | 1.5444 | 1.5444 | 0.0 | 1.17 Other | | 0.1762 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6641.00 ave 6641 max 6641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267076.0 ave 267076 max 267076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267076 Ave neighs/atom = 33.384500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24532.96 -24532.96 -24811.76 -24811.76 269.64509 269.64509 287684.25 287684.25 -197.41894 -197.41894 5000 -24553.387 -24553.387 -24816.05 -24816.05 254.03748 254.03748 287203.78 287203.78 107.62956 107.62956 Loop time of 135.637 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.677 hours/ns, 7.373 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 | 133.41 | 133.41 | 133.41 | 0.0 | 98.36 Neigh | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.12 Comm | 0.25099 | 0.25099 | 0.25099 | 0.0 | 0.19 Output | 0.00036891 | 0.00036891 | 0.00036891 | 0.0 | 0.00 Modify | 1.6246 | 1.6246 | 1.6246 | 0.0 | 1.20 Other | | 0.1793 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6639.00 ave 6639 max 6639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267252.0 ave 267252 max 267252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267252 Ave neighs/atom = 33.406500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 248.395586418639, Press = 15.5499363802728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24553.387 -24553.387 -24816.05 -24816.05 254.03748 254.03748 287203.78 287203.78 107.62956 107.62956 6000 -24538.174 -24538.174 -24801.888 -24801.888 255.05431 255.05431 287263.42 287263.42 33.315177 33.315177 Loop time of 131.094 on 1 procs for 1000 steps with 8000 atoms Performance: 0.659 ns/day, 36.415 hours/ns, 7.628 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 | 129.11 | 129.11 | 129.11 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22856 | 0.22856 | 0.22856 | 0.0 | 0.17 Output | 0.0002316 | 0.0002316 | 0.0002316 | 0.0 | 0.00 Modify | 1.5747 | 1.5747 | 1.5747 | 0.0 | 1.20 Other | | 0.1772 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6637.00 ave 6637 max 6637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267028.0 ave 267028 max 267028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267028 Ave neighs/atom = 33.378500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.072139187439, Press = -2.16281717747604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24538.174 -24538.174 -24801.888 -24801.888 255.05431 255.05431 287263.42 287263.42 33.315177 33.315177 7000 -24551.837 -24551.837 -24808.566 -24808.566 248.29853 248.29853 287527.53 287527.53 -385.90567 -385.90567 Loop time of 119.048 on 1 procs for 1000 steps with 8000 atoms Performance: 0.726 ns/day, 33.069 hours/ns, 8.400 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 | 117.23 | 117.23 | 117.23 | 0.0 | 98.47 Neigh | 0.10533 | 0.10533 | 0.10533 | 0.0 | 0.09 Comm | 0.21388 | 0.21388 | 0.21388 | 0.0 | 0.18 Output | 0.00023188 | 0.00023188 | 0.00023188 | 0.0 | 0.00 Modify | 1.3396 | 1.3396 | 1.3396 | 0.0 | 1.13 Other | | 0.1595 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610.00 ave 6610 max 6610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266794.0 ave 266794 max 266794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266794 Ave neighs/atom = 33.349250 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.848435436194, Press = 3.48253222334517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24551.837 -24551.837 -24808.566 -24808.566 248.29853 248.29853 287527.53 287527.53 -385.90567 -385.90567 8000 -24550.234 -24550.234 -24809.065 -24809.065 250.33178 250.33178 287108.69 287108.69 312.51977 312.51977 Loop time of 119.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.725 ns/day, 33.115 hours/ns, 8.388 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 | 117.35 | 117.35 | 117.35 | 0.0 | 98.43 Neigh | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.13 Comm | 0.21548 | 0.21548 | 0.21548 | 0.0 | 0.18 Output | 0.00023181 | 0.00023181 | 0.00023181 | 0.0 | 0.00 Modify | 1.337 | 1.337 | 1.337 | 0.0 | 1.12 Other | | 0.1578 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6639.00 ave 6639 max 6639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267166.0 ave 267166 max 267166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267166 Ave neighs/atom = 33.395750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.064410941403, Press = -2.05665898951805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24550.234 -24550.234 -24809.065 -24809.065 250.33178 250.33178 287108.69 287108.69 312.51977 312.51977 9000 -24538.865 -24538.865 -24801.145 -24801.145 253.66786 253.66786 287409.06 287409.06 -73.684176 -73.684176 Loop time of 119.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.725 ns/day, 33.083 hours/ns, 8.396 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 | 117.28 | 117.28 | 117.28 | 0.0 | 98.48 Neigh | 0.10555 | 0.10555 | 0.10555 | 0.0 | 0.09 Comm | 0.21331 | 0.21331 | 0.21331 | 0.0 | 0.18 Output | 0.00023077 | 0.00023077 | 0.00023077 | 0.0 | 0.00 Modify | 1.3375 | 1.3375 | 1.3375 | 0.0 | 1.12 Other | | 0.1586 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6615.00 ave 6615 max 6615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266770.0 ave 266770 max 266770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266770 Ave neighs/atom = 33.346250 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.924337253625, Press = 0.764737698802829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.315 | 4.315 | 4.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24538.865 -24538.865 -24801.145 -24801.145 253.66786 253.66786 287409.06 287409.06 -73.684176 -73.684176 10000 -24550.621 -24550.621 -24807.659 -24807.659 248.5979 248.5979 287007.03 287007.03 307.68018 307.68018 Loop time of 118.314 on 1 procs for 1000 steps with 8000 atoms Performance: 0.730 ns/day, 32.865 hours/ns, 8.452 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 | 116.61 | 116.61 | 116.61 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2083 | 0.2083 | 0.2083 | 0.0 | 0.18 Output | 0.00029145 | 0.00029145 | 0.00029145 | 0.0 | 0.00 Modify | 1.3387 | 1.3387 | 1.3387 | 0.0 | 1.13 Other | | 0.1604 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604.00 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266890.0 ave 266890 max 266890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266890 Ave neighs/atom = 33.361250 Neighbor list builds = 0 Dangerous builds = 0 287316.981205198 LAMMPS calculation completed