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 = 3.5200135 3.5200135 3.5200135 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200135 35.200135 35.200135) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200135 35.200135 35.200135) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.7102287345 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_871937946490_000#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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17644.958 -17644.958 -17796.49 -17796.49 293.15 293.15 43614.71 43614.71 3711.1236 3711.1236 1000 -17481.498 -17481.498 -17634.86 -17634.86 296.68893 296.68893 43869.211 43869.211 2221.3446 2221.3446 Loop time of 37.2061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.335 hours/ns, 26.877 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.766 | 36.766 | 36.766 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070606 | 0.070606 | 0.070606 | 0.0 | 0.19 Output | 0.0002874 | 0.0002874 | 0.0002874 | 0.0 | 0.00 Modify | 0.31496 | 0.31496 | 0.31496 | 0.0 | 0.85 Other | | 0.05392 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 896000.0 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224.00000 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17481.498 -17481.498 -17634.86 -17634.86 296.68893 296.68893 43869.211 43869.211 2221.3446 2221.3446 2000 -17493.172 -17493.172 -17635.868 -17635.868 276.05504 276.05504 43878.504 43878.504 1311.8946 1311.8946 Loop time of 38.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.674 hours/ns, 26.024 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.978 | 37.978 | 37.978 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072458 | 0.072458 | 0.072458 | 0.0 | 0.19 Output | 0.00013689 | 0.00013689 | 0.00013689 | 0.0 | 0.00 Modify | 0.31736 | 0.31736 | 0.31736 | 0.0 | 0.83 Other | | 0.05778 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901272.0 ave 901272 max 901272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901272 Ave neighs/atom = 225.31800 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17493.172 -17493.172 -17635.868 -17635.868 276.05504 276.05504 43878.504 43878.504 1311.8946 1311.8946 3000 -17488.953 -17488.953 -17643.231 -17643.231 298.46095 298.46095 43892.852 43892.852 819.6432 819.6432 Loop time of 38.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.710 hours/ns, 25.936 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.102 | 38.102 | 38.102 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077158 | 0.077158 | 0.077158 | 0.0 | 0.20 Output | 0.00013544 | 0.00013544 | 0.00013544 | 0.0 | 0.00 Modify | 0.32011 | 0.32011 | 0.32011 | 0.0 | 0.83 Other | | 0.05694 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901132.0 ave 901132 max 901132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901132 Ave neighs/atom = 225.28300 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17488.953 -17488.953 -17643.231 -17643.231 298.46095 298.46095 43892.852 43892.852 819.6432 819.6432 4000 -17488.654 -17488.654 -17644.862 -17644.862 302.19333 302.19333 43875.171 43875.171 1493.6695 1493.6695 Loop time of 38.1431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.595 hours/ns, 26.217 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 | 37.709 | 37.709 | 37.709 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070571 | 0.070571 | 0.070571 | 0.0 | 0.19 Output | 0.00013768 | 0.00013768 | 0.00013768 | 0.0 | 0.00 Modify | 0.31214 | 0.31214 | 0.31214 | 0.0 | 0.82 Other | | 0.05154 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900450.0 ave 900450 max 900450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900450 Ave neighs/atom = 225.11250 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17488.654 -17488.654 -17644.862 -17644.862 302.19333 302.19333 43875.171 43875.171 1493.6695 1493.6695 5000 -17492.245 -17492.245 -17643.206 -17643.206 292.04577 292.04577 43856.261 43856.261 2043.5881 2043.5881 Loop time of 38.456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.682 hours/ns, 26.004 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 | 38.015 | 38.015 | 38.015 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070742 | 0.070742 | 0.070742 | 0.0 | 0.18 Output | 0.00010267 | 0.00010267 | 0.00010267 | 0.0 | 0.00 Modify | 0.31751 | 0.31751 | 0.31751 | 0.0 | 0.83 Other | | 0.05246 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901218.0 ave 901218 max 901218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901218 Ave neighs/atom = 225.30450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.922228484154, Press = -297.181380673278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17492.245 -17492.245 -17643.206 -17643.206 292.04577 292.04577 43856.261 43856.261 2043.5881 2043.5881 6000 -17487.369 -17487.369 -17642.79 -17642.79 300.67352 300.67352 43841.31 43841.31 2954.6704 2954.6704 Loop time of 36.6175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.172 hours/ns, 27.309 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 | 36.212 | 36.212 | 36.212 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064702 | 0.064702 | 0.064702 | 0.0 | 0.18 Output | 0.00019034 | 0.00019034 | 0.00019034 | 0.0 | 0.00 Modify | 0.2939 | 0.2939 | 0.2939 | 0.0 | 0.80 Other | | 0.04714 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900982.0 ave 900982 max 900982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900982 Ave neighs/atom = 225.24550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760936004938, Press = -38.5903624095339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17487.369 -17487.369 -17642.79 -17642.79 300.67352 300.67352 43841.31 43841.31 2954.6704 2954.6704 7000 -17493.512 -17493.512 -17645.087 -17645.087 293.23247 293.23247 43862.818 43862.818 1694.0505 1694.0505 Loop time of 36.393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.478 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 | 35.996 | 35.996 | 35.996 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063851 | 0.063851 | 0.063851 | 0.0 | 0.18 Output | 9.6492e-05 | 9.6492e-05 | 9.6492e-05 | 0.0 | 0.00 Modify | 0.28856 | 0.28856 | 0.28856 | 0.0 | 0.79 Other | | 0.04494 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901350.0 ave 901350 max 901350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901350 Ave neighs/atom = 225.33750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.034919840579, Press = -22.269025027716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17451.728 -17451.728 -17618.695 -17618.695 323.00734 323.00734 43954.317 43954.317 8.7849383 8.7849383 8000 -17446.893 -17446.893 -17621.706 -17621.706 338.18805 338.18805 43926.113 43926.113 1124.8904 1124.8904 Loop time of 38.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.645 hours/ns, 26.095 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.879 | 37.879 | 37.879 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069796 | 0.069796 | 0.069796 | 0.0 | 0.18 Output | 9.6219e-05 | 9.6219e-05 | 9.6219e-05 | 0.0 | 0.00 Modify | 0.31873 | 0.31873 | 0.31873 | 0.0 | 0.83 Other | | 0.05376 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901412.0 ave 901412 max 901412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901412 Ave neighs/atom = 225.35300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973590774752, Press = -15.0220546918369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17446.893 -17446.893 -17621.706 -17621.706 338.18805 338.18805 43926.113 43926.113 1124.8904 1124.8904 9000 -17454.153 -17454.153 -17623.164 -17623.164 326.96423 326.96423 43981.514 43981.514 -1295.9756 -1295.9756 Loop time of 37.0627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.981 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 | 36.657 | 36.657 | 36.657 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064983 | 0.064983 | 0.064983 | 0.0 | 0.18 Output | 0.00021881 | 0.00021881 | 0.00021881 | 0.0 | 0.00 Modify | 0.29301 | 0.29301 | 0.29301 | 0.0 | 0.79 Other | | 0.0478 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901306.0 ave 901306 max 901306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901306 Ave neighs/atom = 225.32650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675201476711, Press = 3.39743911359586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17454.153 -17454.153 -17623.164 -17623.164 326.96423 326.96423 43981.514 43981.514 -1295.9756 -1295.9756 10000 -17447.921 -17447.921 -17618.436 -17618.436 329.87163 329.87163 43928.41 43928.41 1182.0694 1182.0694 Loop time of 37.1932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.331 hours/ns, 26.887 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 | 36.786 | 36.786 | 36.786 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065116 | 0.065116 | 0.065116 | 0.0 | 0.18 Output | 0.00011955 | 0.00011955 | 0.00011955 | 0.0 | 0.00 Modify | 0.29481 | 0.29481 | 0.29481 | 0.0 | 0.79 Other | | 0.04744 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900826.0 ave 900826 max 900826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900826 Ave neighs/atom = 225.20650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792982903002, Press = 6.35886980620082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17447.921 -17447.921 -17618.436 -17618.436 329.87163 329.87163 43928.41 43928.41 1182.0694 1182.0694 11000 -17451.309 -17451.309 -17623.646 -17623.646 333.39726 333.39726 43964.347 43964.347 -486.00157 -486.00157 Loop time of 37.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.412 hours/ns, 26.678 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 | 37.07 | 37.07 | 37.07 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065927 | 0.065927 | 0.065927 | 0.0 | 0.18 Output | 9.502e-05 | 9.502e-05 | 9.502e-05 | 0.0 | 0.00 Modify | 0.29947 | 0.29534 | 0.29534 | 0.0 | 0.81 Other | | 0.04916 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900954.0 ave 900954 max 900954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900954 Ave neighs/atom = 225.23850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939790363692, Press = -15.2149371261298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17491.329 -17491.329 -17641.356 -17641.356 290.23726 290.23726 43885.727 43885.727 1007.4173 1007.4173 12000 -17483.042 -17483.042 -17638.746 -17638.746 301.2208 301.2208 43901.608 43901.608 722.69265 722.69265 Loop time of 37.3263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.368 hours/ns, 26.791 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.896 | 36.896 | 36.896 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067307 | 0.067307 | 0.067307 | 0.0 | 0.18 Output | 0.00010254 | 0.00010254 | 0.00010254 | 0.0 | 0.00 Modify | 0.30903 | 0.30903 | 0.30903 | 0.0 | 0.83 Other | | 0.05413 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900802.0 ave 900802 max 900802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900802 Ave neighs/atom = 225.20050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.126126493075, Press = -14.5182030393214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17483.042 -17483.042 -17638.746 -17638.746 301.2208 301.2208 43901.608 43901.608 722.69265 722.69265 13000 -17489.43 -17489.43 -17640.027 -17640.027 291.33842 291.33842 43909.759 43909.759 235.92289 235.92289 Loop time of 37.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.923 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 | 36.716 | 36.716 | 36.716 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067228 | 0.067228 | 0.067228 | 0.0 | 0.18 Output | 0.0001107 | 0.0001107 | 0.0001107 | 0.0 | 0.00 Modify | 0.30663 | 0.30663 | 0.30663 | 0.0 | 0.83 Other | | 0.05308 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900788.0 ave 900788 max 900788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900788 Ave neighs/atom = 225.19700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.190771963568, Press = -9.10614300708353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17489.43 -17489.43 -17640.027 -17640.027 291.33842 291.33842 43909.759 43909.759 235.92289 235.92289 14000 -17495.221 -17495.221 -17647.334 -17647.334 294.27409 294.27409 43913.604 43913.604 -327.47315 -327.47315 Loop time of 38.3116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.642 hours/ns, 26.102 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 | 37.861 | 37.861 | 37.861 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070578 | 0.070578 | 0.070578 | 0.0 | 0.18 Output | 0.00018612 | 0.00018612 | 0.00018612 | 0.0 | 0.00 Modify | 0.32715 | 0.32715 | 0.32715 | 0.0 | 0.85 Other | | 0.05267 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900598.0 ave 900598 max 900598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900598 Ave neighs/atom = 225.14950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.093023680346, Press = -7.15522244329735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17495.221 -17495.221 -17647.334 -17647.334 294.27409 294.27409 43913.604 43913.604 -327.47315 -327.47315 15000 -17488.315 -17488.315 -17641.06 -17641.06 295.49603 295.49603 43926.322 43926.322 -375.94053 -375.94053 Loop time of 37.5678 on 1 procs for 1000 steps with 4000 atoms Performance: 2.300 ns/day, 10.436 hours/ns, 26.619 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 | 37.132 | 37.132 | 37.132 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069696 | 0.069696 | 0.069696 | 0.0 | 0.19 Output | 0.00040554 | 0.00040554 | 0.00040554 | 0.0 | 0.00 Modify | 0.31518 | 0.31518 | 0.31518 | 0.0 | 0.84 Other | | 0.05036 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900032.0 ave 900032 max 900032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900032 Ave neighs/atom = 225.00800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990157511213, Press = -5.50519186125315 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17488.315 -17488.315 -17641.06 -17641.06 295.49603 295.49603 43926.322 43926.322 -375.94053 -375.94053 16000 -17490.885 -17490.885 -17643.081 -17643.081 294.43324 294.43324 43932.916 43932.916 -825.81515 -825.81515 Loop time of 37.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.287 ns/day, 10.493 hours/ns, 26.471 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 | 37.338 | 37.338 | 37.338 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068985 | 0.068985 | 0.068985 | 0.0 | 0.18 Output | 7.6402e-05 | 7.6402e-05 | 7.6402e-05 | 0.0 | 0.00 Modify | 0.31897 | 0.31897 | 0.31897 | 0.0 | 0.84 Other | | 0.05033 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900594.0 ave 900594 max 900594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900594 Ave neighs/atom = 225.14850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065723081049, Press = -5.08712368830569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17490.885 -17490.885 -17643.081 -17643.081 294.43324 294.43324 43932.916 43932.916 -825.81515 -825.81515 17000 -17486.761 -17486.761 -17639.366 -17639.366 295.22504 295.22504 43942.424 43942.424 -925.38121 -925.38121 Loop time of 36.8061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.224 hours/ns, 27.169 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 | 36.381 | 36.381 | 36.381 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06616 | 0.06616 | 0.06616 | 0.0 | 0.18 Output | 9.9209e-05 | 9.9209e-05 | 9.9209e-05 | 0.0 | 0.00 Modify | 0.3098 | 0.3098 | 0.3098 | 0.0 | 0.84 Other | | 0.04948 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900266.0 ave 900266 max 900266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900266 Ave neighs/atom = 225.06650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.125832885224, Press = -4.31236447122334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17486.761 -17486.761 -17639.366 -17639.366 295.22504 295.22504 43942.424 43942.424 -925.38121 -925.38121 18000 -17491.792 -17491.792 -17644.264 -17644.264 294.96803 294.96803 43960.884 43960.884 -1978.7823 -1978.7823 Loop time of 36.4525 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.126 hours/ns, 27.433 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 | 36.039 | 36.039 | 36.039 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064885 | 0.064885 | 0.064885 | 0.0 | 0.18 Output | 9.5308e-05 | 9.5308e-05 | 9.5308e-05 | 0.0 | 0.00 Modify | 0.30127 | 0.30127 | 0.30127 | 0.0 | 0.83 Other | | 0.0477 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900352.0 ave 900352 max 900352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900352 Ave neighs/atom = 225.08800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156924192457, Press = -3.81187437872299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17491.792 -17491.792 -17644.264 -17644.264 294.96803 294.96803 43960.884 43960.884 -1978.7823 -1978.7823 19000 -17486.392 -17486.392 -17638.572 -17638.572 294.40248 294.40248 43980.598 43980.598 -2422.1342 -2422.1342 Loop time of 37.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.299 hours/ns, 26.971 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 | 36.652 | 36.652 | 36.652 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066509 | 0.066509 | 0.066509 | 0.0 | 0.18 Output | 7.8794e-05 | 7.8794e-05 | 7.8794e-05 | 0.0 | 0.00 Modify | 0.311 | 0.311 | 0.311 | 0.0 | 0.84 Other | | 0.04721 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 899986.0 ave 899986 max 899986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899986 Ave neighs/atom = 224.99650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.326384224251, Press = -3.53555496654601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17486.392 -17486.392 -17638.572 -17638.572 294.40248 294.40248 43980.598 43980.598 -2422.1342 -2422.1342 20000 -17490.352 -17490.352 -17643.453 -17643.453 296.18272 296.18272 43963.877 43963.877 -1930.8532 -1930.8532 Loop time of 36.923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.256 hours/ns, 27.083 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 | 36.496 | 36.496 | 36.496 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066042 | 0.066042 | 0.066042 | 0.0 | 0.18 Output | 0.00010377 | 0.00010377 | 0.00010377 | 0.0 | 0.00 Modify | 0.31059 | 0.31059 | 0.31059 | 0.0 | 0.84 Other | | 0.05056 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900094.0 ave 900094 max 900094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900094 Ave neighs/atom = 225.02350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357100495211, Press = -2.20654962729846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17490.352 -17490.352 -17643.453 -17643.453 296.18272 296.18272 43963.877 43963.877 -1930.8532 -1930.8532 21000 -17488.162 -17488.162 -17641.592 -17641.592 296.82014 296.82014 43944.651 43944.651 -1053.8148 -1053.8148 Loop time of 36.3775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.375 ns/day, 10.105 hours/ns, 27.490 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 | 35.958 | 35.958 | 35.958 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064658 | 0.064658 | 0.064658 | 0.0 | 0.18 Output | 9.4436e-05 | 9.4436e-05 | 9.4436e-05 | 0.0 | 0.00 Modify | 0.30366 | 0.30366 | 0.30366 | 0.0 | 0.83 Other | | 0.05068 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900050.0 ave 900050 max 900050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900050 Ave neighs/atom = 225.01250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465494324385, Press = -1.78576057704334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17488.162 -17488.162 -17641.592 -17641.592 296.82014 296.82014 43944.651 43944.651 -1053.8148 -1053.8148 22000 -17487.087 -17487.087 -17639.647 -17639.647 295.13773 295.13773 43935.511 43935.511 -657.93492 -657.93492 Loop time of 36.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.382 ns/day, 10.078 hours/ns, 27.564 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 | 35.876 | 35.876 | 35.876 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063928 | 0.063928 | 0.063928 | 0.0 | 0.18 Output | 0.00011019 | 0.00011019 | 0.00011019 | 0.0 | 0.00 Modify | 0.29394 | 0.29394 | 0.29394 | 0.0 | 0.81 Other | | 0.04527 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900302.0 ave 900302 max 900302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900302 Ave neighs/atom = 225.07550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.456033892711, Press = -0.899198255788072 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17487.087 -17487.087 -17639.647 -17639.647 295.13773 295.13773 43935.511 43935.511 -657.93492 -657.93492 23000 -17490.384 -17490.384 -17642.719 -17642.719 294.70281 294.70281 43941.159 43941.159 -1016.0974 -1016.0974 Loop time of 35.8056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.946 hours/ns, 27.929 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 | 35.416 | 35.416 | 35.416 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06255 | 0.06255 | 0.06255 | 0.0 | 0.17 Output | 9.2124e-05 | 9.2124e-05 | 9.2124e-05 | 0.0 | 0.00 Modify | 0.28505 | 0.28505 | 0.28505 | 0.0 | 0.80 Other | | 0.04204 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900594.0 ave 900594 max 900594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900594 Ave neighs/atom = 225.14850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43426636636, Press = -1.15406306613074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17490.384 -17490.384 -17642.719 -17642.719 294.70281 294.70281 43941.159 43941.159 -1016.0974 -1016.0974 24000 -17493.22 -17493.22 -17643.055 -17643.055 289.86654 289.86654 43981.263 43981.263 -2728.6387 -2728.6387 Loop time of 35.5075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.433 ns/day, 9.863 hours/ns, 28.163 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.127 | 35.127 | 35.127 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061471 | 0.061471 | 0.061471 | 0.0 | 0.17 Output | 0.00015343 | 0.00015343 | 0.00015343 | 0.0 | 0.00 Modify | 0.27806 | 0.27806 | 0.27806 | 0.0 | 0.78 Other | | 0.04069 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900166.0 ave 900166 max 900166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900166 Ave neighs/atom = 225.04150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417194284377, Press = -0.868581163830296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17493.22 -17493.22 -17643.055 -17643.055 289.86654 289.86654 43981.263 43981.263 -2728.6387 -2728.6387 25000 -17488.401 -17488.401 -17642.389 -17642.389 297.90018 297.90018 43988.759 43988.759 -2934.8482 -2934.8482 Loop time of 36.0778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.718 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.677 | 35.677 | 35.677 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063778 | 0.063778 | 0.063778 | 0.0 | 0.18 Output | 9.8895e-05 | 9.8895e-05 | 9.8895e-05 | 0.0 | 0.00 Modify | 0.29246 | 0.29246 | 0.29246 | 0.0 | 0.81 Other | | 0.04472 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 899870.0 ave 899870 max 899870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899870 Ave neighs/atom = 224.96750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351320910945, Press = -0.0947108025295371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17488.401 -17488.401 -17642.389 -17642.389 297.90018 297.90018 43988.759 43988.759 -2934.8482 -2934.8482 26000 -17493.773 -17493.773 -17644.182 -17644.182 290.97613 290.97613 43947.733 43947.733 -1502.5648 -1502.5648 Loop time of 36.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.355 ns/day, 10.190 hours/ns, 27.259 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 | 35.9 | 35.9 | 35.9 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062397 | 0.062397 | 0.062397 | 0.0 | 0.17 Output | 0.00011389 | 0.00011389 | 0.00011389 | 0.0 | 0.00 Modify | 0.28368 | 0.28368 | 0.28368 | 0.0 | 0.78 Other | | 0.04302 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901670.0 ave 901670 max 901670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901670 Ave neighs/atom = 225.41750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786041290113, Press = 0.345093371992935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17447.765 -17447.765 -17619.652 -17619.652 332.5274 332.5274 44020.229 44020.229 -2494.6575 -2494.6575 27000 -17446.375 -17446.375 -17620.351 -17620.351 336.5681 336.5681 43925.679 43925.679 1233.7722 1233.7722 Loop time of 35.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.401 ns/day, 9.998 hours/ns, 27.784 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 | 35.609 | 35.609 | 35.609 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061559 | 0.061559 | 0.061559 | 0.0 | 0.17 Output | 0.00010226 | 0.00010226 | 0.00010226 | 0.0 | 0.00 Modify | 0.2793 | 0.2793 | 0.2793 | 0.0 | 0.78 Other | | 0.04164 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900428.0 ave 900428 max 900428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900428 Ave neighs/atom = 225.10700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839621743633, Press = 1.40370159908675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17446.375 -17446.375 -17620.351 -17620.351 336.5681 336.5681 43925.679 43925.679 1233.7722 1233.7722 28000 -17450.233 -17450.233 -17620.248 -17620.248 328.90553 328.90553 43963.856 43963.856 -366.23531 -366.23531 Loop time of 35.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.899 hours/ns, 28.060 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 | 35.262 | 35.262 | 35.262 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060604 | 0.060604 | 0.060604 | 0.0 | 0.17 Output | 8.1418e-05 | 8.1418e-05 | 8.1418e-05 | 0.0 | 0.00 Modify | 0.27427 | 0.27427 | 0.27427 | 0.0 | 0.77 Other | | 0.04124 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901240.0 ave 901240 max 901240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901240 Ave neighs/atom = 225.31000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923725541644, Press = -1.29540616621782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17450.233 -17450.233 -17620.248 -17620.248 328.90553 328.90553 43963.856 43963.856 -366.23531 -366.23531 29000 -17445.906 -17445.906 -17619.231 -17619.231 335.30852 335.30852 43959.792 43959.792 -39.292111 -39.292111 Loop time of 35.873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.408 ns/day, 9.965 hours/ns, 27.876 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 | 35.491 | 35.491 | 35.491 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06163 | 0.06163 | 0.06163 | 0.0 | 0.17 Output | 0.00019326 | 0.00019326 | 0.00019326 | 0.0 | 0.00 Modify | 0.27824 | 0.27824 | 0.27824 | 0.0 | 0.78 Other | | 0.04159 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901076.0 ave 901076 max 901076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901076 Ave neighs/atom = 225.26900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936901067561, Press = 1.37947605980539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17445.906 -17445.906 -17619.231 -17619.231 335.30852 335.30852 43959.792 43959.792 -39.292111 -39.292111 30000 -17450.78 -17450.78 -17621.886 -17621.886 331.01636 331.01636 43919.816 43919.816 1225.4346 1225.4346 Loop time of 35.7286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.418 ns/day, 9.925 hours/ns, 27.989 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 | 35.349 | 35.349 | 35.349 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061343 | 0.061343 | 0.061343 | 0.0 | 0.17 Output | 7.4977e-05 | 7.4977e-05 | 7.4977e-05 | 0.0 | 0.00 Modify | 0.27645 | 0.27645 | 0.27645 | 0.0 | 0.77 Other | | 0.04166 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901132.0 ave 901132 max 901132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901132 Ave neighs/atom = 225.28300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924884434163, Press = -1.37896745039667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17450.78 -17450.78 -17621.886 -17621.886 331.01636 331.01636 43919.816 43919.816 1225.4346 1225.4346 31000 -17446.188 -17446.188 -17616.598 -17616.598 329.67032 329.67032 44027.726 44027.726 -2761.6524 -2761.6524 Loop time of 35.8303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.953 hours/ns, 27.909 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 | 35.452 | 35.452 | 35.452 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.17 Output | 0.00011973 | 0.00011973 | 0.00011973 | 0.0 | 0.00 Modify | 0.27633 | 0.27633 | 0.27633 | 0.0 | 0.77 Other | | 0.04014 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901648.0 ave 901648 max 901648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901648 Ave neighs/atom = 225.41200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890416531461, Press = 1.53264994677348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17446.188 -17446.188 -17616.598 -17616.598 329.67032 329.67032 44027.726 44027.726 -2761.6524 -2761.6524 32000 -17447.527 -17447.527 -17620.679 -17620.679 334.97302 334.97302 43893.29 43893.29 2426.4072 2426.4072 Loop time of 35.524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.432 ns/day, 9.868 hours/ns, 28.150 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 | 35.154 | 35.154 | 35.154 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06059 | 0.06059 | 0.06059 | 0.0 | 0.17 Output | 0.00014847 | 0.00014847 | 0.00014847 | 0.0 | 0.00 Modify | 0.27098 | 0.27098 | 0.27098 | 0.0 | 0.76 Other | | 0.03779 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900584.0 ave 900584 max 900584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900584 Ave neighs/atom = 225.14600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851372115094, Press = 0.734948276655608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.527 -17447.527 -17620.679 -17620.679 334.97302 334.97302 43893.29 43893.29 2426.4072 2426.4072 33000 -17441.929 -17441.929 -17615.081 -17615.081 334.9746 334.9746 43987.189 43987.189 -874.6898 -874.6898 Loop time of 35.5565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.877 hours/ns, 28.124 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 | 35.186 | 35.186 | 35.186 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060436 | 0.060436 | 0.060436 | 0.0 | 0.17 Output | 9.1987e-05 | 9.1987e-05 | 9.1987e-05 | 0.0 | 0.00 Modify | 0.27143 | 0.27143 | 0.27143 | 0.0 | 0.76 Other | | 0.03814 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901912.0 ave 901912 max 901912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901912 Ave neighs/atom = 225.47800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855792473008, Press = -0.632757088964991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17441.929 -17441.929 -17615.081 -17615.081 334.9746 334.9746 43987.189 43987.189 -874.6898 -874.6898 34000 -17449.529 -17449.529 -17618.291 -17618.291 326.48182 326.48182 43943.124 43943.124 595.05313 595.05313 Loop time of 35.5593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.122 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 | 35.189 | 35.189 | 35.189 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 0.17 Output | 8.9849e-05 | 8.9849e-05 | 8.9849e-05 | 0.0 | 0.00 Modify | 0.27203 | 0.27203 | 0.27203 | 0.0 | 0.77 Other | | 0.03826 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901022.0 ave 901022 max 901022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901022 Ave neighs/atom = 225.25550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934607347453, Press = 0.996329060833506 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17449.529 -17449.529 -17618.291 -17618.291 326.48182 326.48182 43943.124 43943.124 595.05313 595.05313 35000 -17440.701 -17440.701 -17615.109 -17615.109 337.40247 337.40247 43967.161 43967.161 -65.396204 -65.396204 Loop time of 35.5336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.432 ns/day, 9.870 hours/ns, 28.142 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 | 35.162 | 35.162 | 35.162 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060653 | 0.060653 | 0.060653 | 0.0 | 0.17 Output | 9.277e-05 | 9.277e-05 | 9.277e-05 | 0.0 | 0.00 Modify | 0.27218 | 0.27218 | 0.27218 | 0.0 | 0.77 Other | | 0.03842 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901046.0 ave 901046 max 901046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901046 Ave neighs/atom = 225.26150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984101212796, Press = -0.668777930422588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17440.701 -17440.701 -17615.109 -17615.109 337.40247 337.40247 43967.161 43967.161 -65.396204 -65.396204 36000 -17448.577 -17448.577 -17622.816 -17622.816 337.07647 337.07647 43972.124 43972.124 -709.1908 -709.1908 Loop time of 35.5146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.433 ns/day, 9.865 hours/ns, 28.157 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 | 35.145 | 35.145 | 35.145 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060467 | 0.060467 | 0.060467 | 0.0 | 0.17 Output | 7.1121e-05 | 7.1121e-05 | 7.1121e-05 | 0.0 | 0.00 Modify | 0.27121 | 0.27121 | 0.27121 | 0.0 | 0.76 Other | | 0.03794 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 901116.0 ave 901116 max 901116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901116 Ave neighs/atom = 225.27900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035487341624, Press = 0.698161095001515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17448.577 -17448.577 -17622.816 -17622.816 337.07647 337.07647 43972.124 43972.124 -709.1908 -709.1908 37000 -17444.275 -17444.275 -17617.071 -17617.071 334.28503 334.28503 43920.548 43920.548 1555.7723 1555.7723 Loop time of 35.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.122 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 | 35.188 | 35.188 | 35.188 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060529 | 0.060529 | 0.060529 | 0.0 | 0.17 Output | 9.2177e-05 | 9.2177e-05 | 9.2177e-05 | 0.0 | 0.00 Modify | 0.27172 | 0.27172 | 0.27172 | 0.0 | 0.0.03823 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900264.0 ave 900264 max 900264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900264 Ave neighs/atom = 225.06600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368258085278, Press = 0.209261858919988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17531.346 -17531.346 -17662.003 -17662.003 252.76329 252.76329 43908.555 43908.555 -1473.1836 -1473.1836 38000 -17534.479 -17534.479 -17668.078 -17668.078 258.45653 258.45653 43833.884 43833.884 1210.0888 1210.0888 Loop time of 35.204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.454 ns/day, 9.779 hours/ns, 28.406 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 | 34.832 | 34.832 | 34.832 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060834 | 0.060834 | 0.060834 | 0.0 | 0.17 Output | 8.461e-05 | 8.461e-05 | 8.461e-05 | 0.0 | 0.00 Modify | 0.2723 | 0.2723 | 0.2723 | 0.0 | 0.77 Other | | 0.03863 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 899824.0 ave 899824 max 899824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899824 Ave neighs/atom = 224.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362835172401, Press = -0.344771727177805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17534.479 -17534.479 -17668.078 -17668.078 258.45653 258.45653 43833.884 43833.884 1210.0888 1210.0888 39000 -17532.788 -17532.788 -17662.343 -17662.343 250.63368 250.63368 43907.106 43907.106 -1447.6304 -1447.6304 Loop time of 35.2095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.454 ns/day, 9.780 hours/ns, 28.401 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 | 34.841 | 34.841 | 34.841 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060728 | 0.060728 | 0.060728 | 0.0 | 0.17 Output | 8.495e-05 | 8.495e-05 | 8.495e-05 | 0.0 | 0.00 Modify | 0.27001 | 0.27001 | 0.27001 | 0.0 | 0.77 Other | | 0.0374 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900054.0 ave 900054 max 900054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900054 Ave neighs/atom = 225.01350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347217905227, Press = 1.9177295132035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17532.788 -17532.788 -17662.343 -17662.343 250.63368 250.63368 43907.106 43907.106 -1447.6304 -1447.6304 40000 -17527.778 -17527.778 -17660.047 -17660.047 255.88384 255.88384 43863.164 43863.164 448.58355 448.58355 Loop time of 35.1813 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.773 hours/ns, 28.424 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 | 34.814 | 34.814 | 34.814 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060685 | 0.060685 | 0.060685 | 0.0 | 0.17 Output | 6.6075e-05 | 6.6075e-05 | 6.6075e-05 | 0.0 | 0.00 Modify | 0.26955 | 0.26955 | 0.26955 | 0.0 | 0.77 Other | | 0.03719 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 899868.0 ave 899868 max 899868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899868 Ave neighs/atom = 224.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375754871109, Press = -1.18678689886756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17527.778 -17527.778 -17660.047 -17660.047 255.88384 255.88384 43863.164 43863.164 448.58355 448.58355 41000 -17530.775 -17530.775 -17661.004 -17661.004 251.93551 251.93551 43870.453 43870.453 78.258277 78.258277 Loop time of 35.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.772 hours/ns, 28.425 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 | 34.814 | 34.814 | 34.814 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060622 | 0.060622 | 0.060622 | 0.0 | 0.17 Output | 8.6091e-05 | 8.6091e-05 | 8.6091e-05 | 0.0 | 0.00 Modify | 0.26871 | 0.26871 | 0.26871 | 0.0 | 0.76 Other | | 0.03657 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900412.0 ave 900412 max 900412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900412 Ave neighs/atom = 225.10300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384301428684, Press = 0.884401334230327 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17530.775 -17530.775 -17661.004 -17661.004 251.93551 251.93551 43870.453 43870.453 78.258277 78.258277 42000 -17535.289 -17535.289 -17664.223 -17664.223 249.43226 249.43226 43878.942 43878.942 -416.37321 -416.37321 Loop time of 35.1553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.765 hours/ns, 28.445 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 | 34.788 | 34.788 | 34.788 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06063 | 0.06063 | 0.06063 | 0.0 | 0.17 Output | 6.5473e-05 | 6.5473e-05 | 6.5473e-05 | 0.0 | 0.00 Modify | 0.26938 | 0.26938 | 0.26938 | 0.0 | 0.77 Other | | 0.03677 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900372.0 ave 900372 max 900372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900372 Ave neighs/atom = 225.09300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371160732013, Press = -0.207962379069765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17535.289 -17535.289 -17664.223 -17664.223 249.43226 249.43226 43878.942 43878.942 -416.37321 -416.37321 43000 -17532.101 -17532.101 -17664.173 -17664.173 255.5009 255.5009 43859.687 43859.687 411.70601 411.70601 Loop time of 35.139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.761 hours/ns, 28.458 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 | 34.772 | 34.772 | 34.772 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060689 | 0.060689 | 0.060689 | 0.0 | 0.17 Output | 8.6545e-05 | 8.6545e-05 | 8.6545e-05 | 0.0 | 0.00 Modify | 0.26925 | 0.26925 | 0.26925 | 0.0 | 0.77 Other | | 0.03666 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 899930.0 ave 899930 max 899930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899930 Ave neighs/atom = 224.98250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.34615872714, Press = 0.37758800805407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17532.101 -17532.101 -17664.173 -17664.173 255.5009 255.5009 43859.687 43859.687 411.70601 411.70601 44000 -17539.509 -17539.509 -17667.301 -17667.301 247.22292 247.22292 43886.237 43886.237 -922.10599 -922.10599 Loop time of 35.1002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.750 hours/ns, 28.490 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 | 34.734 | 34.734 | 34.734 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060593 | 0.060593 | 0.060593 | 0.0 | 0.17 Output | 8.9213e-05 | 8.9213e-05 | 8.9213e-05 | 0.0 | 0.00 Modify | 0.269 | 0.269 | 0.269 | 0.0 | 0.77 Other | | 0.03666 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 900038.0 ave 900038 max 900038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900038 Ave neighs/atom = 225.00950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.303238250715, Press = 0.254823111237177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17539.509 -17539.509 -17667.301 -17667.301 247.22292 247.22292 43886.237 43886.237 -922.10599 -922.10599 45000 -17531.711 -17531.711 -17663.513 -17663.513 254.97872 254.97872 43852.168 43852.168 672.58159 672.58159 Loop time of 35.1524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.765 hours/ns, 28.448 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 | 34.786 | 34.786 | 34.786 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060647 | 0.060647 | 0.060647 | 0.0 | 0.17 Output | 6.5022e-05 | 6.5022e-05 | 6.5022e-05 | 0.0 | 0.00 Modify | 0.2692 | 0.2692 | 0.2692 | 0.0 | 0.77 Other | | 0.03663 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 899752.0 ave 899752 max 899752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899752 Ave neighs/atom = 224.93800 Neighbor list builds = 0 Dangerous builds = 0 43870.9013850579 LAMMPS calculation completed