LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873 Created orthogonal box = (0 0 0) to (38.890873 38.890873 38.890873) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.890873 38.890873 38.890873) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4450444068 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_068985622065_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15478.129 -15478.129 -15640 -15640 313.15 313.15 58822.445 58822.445 2939.3072 2939.3072 1000 -15319.199 -15319.199 -15481.387 -15481.387 313.76236 313.76236 59577.918 59577.918 244.13183 244.13183 Loop time of 190.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.800 hours/ns, 5.261 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 | 189.16 | 189.16 | 189.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.08 Output | 0.00024349 | 0.00024349 | 0.00024349 | 0.0 | 0.00 Modify | 0.68001 | 0.68001 | 0.68001 | 0.0 | 0.36 Other | | 0.09672 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15319.199 -15319.199 -15481.387 -15481.387 313.76236 313.76236 59577.918 59577.918 244.13183 244.13183 2000 -15321.26 -15321.26 -15478.43 -15478.43 304.05604 304.05604 59500.283 59500.283 3015.0083 3015.0083 Loop time of 219.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.860 hours/ns, 4.564 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 | 218.07 | 218.07 | 218.07 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15837 | 0.15837 | 0.15837 | 0.0 | 0.07 Output | 0.00028492 | 0.00028492 | 0.00028492 | 0.0 | 0.00 Modify | 0.76689 | 0.76689 | 0.76689 | 0.0 | 0.35 Other | | 0.1009 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15321.26 -15321.26 -15478.43 -15478.43 304.05604 304.05604 59500.283 59500.283 3015.0083 3015.0083 3000 -15328.468 -15328.468 -15484.222 -15484.222 301.31773 301.31773 59592.628 59592.628 -559.83405 -559.83405 Loop time of 230.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.925 hours/ns, 4.345 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 | 229.04 | 229.04 | 229.04 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16446 | 0.16446 | 0.16446 | 0.0 | 0.07 Output | 0.00023604 | 0.00023604 | 0.00023604 | 0.0 | 0.00 Modify | 0.81574 | 0.81574 | 0.81574 | 0.0 | 0.35 Other | | 0.1061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15328.468 -15328.468 -15484.222 -15484.222 301.31773 301.31773 59592.628 59592.628 -559.83405 -559.83405 4000 -15318.211 -15318.211 -15485.893 -15485.893 324.39072 324.39072 59609.51 59609.51 -970.90526 -970.90526 Loop time of 230.104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.918 hours/ns, 4.346 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 | 229.02 | 229.02 | 229.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.07 Output | 0.00030825 | 0.00030825 | 0.00030825 | 0.0 | 0.00 Modify | 0.81327 | 0.81327 | 0.81327 | 0.0 | 0.35 Other | | 0.1047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15318.211 -15318.211 -15485.893 -15485.893 324.39072 324.39072 59609.51 59609.51 -970.90526 -970.90526 5000 -15325.015 -15325.015 -15483.769 -15483.769 307.12014 307.12014 59508.709 59508.709 2181.2254 2181.2254 Loop time of 230.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.919 hours/ns, 4.346 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 | 229.01 | 229.01 | 229.01 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.07 Output | 0.00028958 | 0.00028958 | 0.00028958 | 0.0 | 0.00 Modify | 0.82302 | 0.82302 | 0.82302 | 0.0 | 0.36 Other | | 0.1063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.782077407915, Press = -655.603479921858 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15325.015 -15325.015 -15483.769 -15483.769 307.12014 307.12014 59508.709 59508.709 2181.2254 2181.2254 6000 -15322.423 -15322.423 -15482.872 -15482.872 310.39989 310.39989 59580.694 59580.694 -134.90834 -134.90834 Loop time of 230.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.966 hours/ns, 4.343 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 | 229.16 | 229.16 | 229.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.07 Output | 0.00029615 | 0.00029615 | 0.00029615 | 0.0 | 0.00 Modify | 0.84564 | 0.84564 | 0.84564 | 0.0 | 0.37 Other | | 0.1052 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312060 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.467367453474, Press = -46.4924157036303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15322.423 -15322.423 -15482.872 -15482.872 310.39989 310.39989 59580.694 59580.694 -134.90834 -134.90834 7000 -15322.543 -15322.543 -15485.55 -15485.55 315.34737 315.34737 59573.383 59573.383 64.564174 64.564174 Loop time of 209.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.106 hours/ns, 4.781 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 | 208.19 | 208.19 | 208.19 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.07 Output | 0.00023281 | 0.00023281 | 0.00023281 | 0.0 | 0.00 Modify | 0.74105 | 0.74105 | 0.74105 | 0.0 | 0.35 Other | | 0.09751 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013037243547, Press = -17.4015217237525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15322.543 -15322.543 -15485.55 -15485.55 315.34737 315.34737 59573.383 59573.383 64.564174 64.564174 8000 -15323.933 -15323.933 -15487.653 -15487.653 316.7274 316.7274 59580.93 59580.93 -411.84381 -411.84381 Loop time of 195.248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.236 hours/ns, 5.122 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 | 194.33 | 194.33 | 194.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 0.08 Output | 0.00019535 | 0.00019535 | 0.00019535 | 0.0 | 0.00 Modify | 0.67709 | 0.67709 | 0.67709 | 0.0 | 0.35 Other | | 0.09279 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307001457192, Press = -14.6889711158345 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15323.933 -15323.933 -15487.653 -15487.653 316.7274 316.7274 59580.93 59580.93 -411.84381 -411.84381 9000 -15318.741 -15318.741 -15483.637 -15483.637 319.00137 319.00137 59579.801 59579.801 124.11973 124.11973 Loop time of 195.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.219 hours/ns, 5.123 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 | 194.27 | 194.27 | 194.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.08 Output | 0.00023632 | 0.00023632 | 0.00023632 | 0.0 | 0.00 Modify | 0.67692 | 0.67692 | 0.67692 | 0.0 | 0.35 Other | | 0.09342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520869533062, Press = -14.8744509196068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15318.741 -15318.741 -15483.637 -15483.637 319.00137 319.00137 59579.801 59579.801 124.11973 124.11973 10000 -15323.126 -15323.126 -15484.941 -15484.941 313.0416 313.0416 59539.18 59539.18 1105.3278 1105.3278 Loop time of 195.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.233 hours/ns, 5.122 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 | 194.32 | 194.32 | 194.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.08 Output | 0.00019322 | 0.00019322 | 0.00019322 | 0.0 | 0.00 Modify | 0.67631 | 0.67631 | 0.67631 | 0.0 | 0.35 Other | | 0.09268 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighborneighbors = 312028 Ave neighs/atom = 78.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069013041432, Press = -12.1659024263325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15342.493 -15342.493 -15493.663 -15493.663 292.44945 292.44945 59499.688 59499.688 1185.3741 1185.3741 11000 -15342.378 -15342.378 -15494.323 -15494.323 293.94801 293.94801 59530.334 59530.334 72.218447 72.218447 Loop time of 226.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 63.053 hours/ns, 4.405 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 | 225.95 | 225.95 | 225.95 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.07 Output | 0.00019381 | 0.00019381 | 0.00019381 | 0.0 | 0.00 Modify | 0.7799 | 0.7799 | 0.7799 | 0.0 | 0.34 Other | | 0.1032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312068 ave 312068 max 312068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312068 Ave neighs/atom = 78.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905807239541, Press = -2.82310935582591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15342.378 -15342.378 -15494.323 -15494.323 293.94801 293.94801 59530.334 59530.334 72.218447 72.218447 12000 -15344.48 -15344.48 -15496.737 -15496.737 294.55097 294.55097 59589.593 59589.593 -2047.2401 -2047.2401 Loop time of 239.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.499 hours/ns, 4.177 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 | 238.29 | 238.29 | 238.29 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.07 Output | 0.00024554 | 0.00024554 | 0.00024554 | 0.0 | 0.00 Modify | 0.83289 | 0.83289 | 0.83289 | 0.0 | 0.35 Other | | 0.1078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312072 ave 312072 max 312072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312072 Ave neighs/atom = 78.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919985291648, Press = -5.69179586082055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15344.48 -15344.48 -15496.737 -15496.737 294.55097 294.55097 59589.593 59589.593 -2047.2401 -2047.2401 13000 -15341.68 -15341.68 -15495.162 -15495.162 296.92204 296.92204 59563.191 59563.191 -1118.6625 -1118.6625 Loop time of 239.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.556 hours/ns, 4.174 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 | 238.49 | 238.49 | 238.49 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.07 Output | 0.00019007 | 0.00019007 | 0.00019007 | 0.0 | 0.00 Modify | 0.84301 | 0.84301 | 0.84301 | 0.0 | 0.35 Other | | 0.108 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946663673725, Press = -10.5990573586479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15341.68 -15341.68 -15495.162 -15495.162 296.92204 296.92204 59563.191 59563.191 -1118.6625 -1118.6625 14000 -15345.093 -15345.093 -15496.593 -15496.593 293.0882 293.0882 59474.958 59474.958 1550.5607 1550.5607 Loop time of 239.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.394 hours/ns, 4.184 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 | 237.91 | 237.91 | 237.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.07 Output | 0.00019348 | 0.00019348 | 0.00019348 | 0.0 | 0.00 Modify | 0.83846 | 0.83846 | 0.83846 | 0.0 | 0.35 Other | | 0.1073 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944257264397, Press = -7.34888533343635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15345.093 -15345.093 -15496.593 -15496.593 293.0882 293.0882 59474.958 59474.958 1550.5607 1550.5607 15000 -15342.78 -15342.78 -15493.251 -15493.251 291.09639 291.09639 59508.683 59508.683 910.70937 910.70937 Loop time of 239.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.439 hours/ns, 4.181 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 | 238.05 | 238.05 | 238.05 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.07 Output | 0.00024245 | 0.00024245 | 0.00024245 | 0.0 | 0.00 Modify | 0.85409 | 0.85409 | 0.85409 | 0.0 | 0.36 Other | | 0.1096 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312060 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062713842234, Press = -2.37804274149439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15342.78 -15342.78 -15493.251 -15493.251 291.09639 291.09639 59508.683 59508.683 910.70937 910.70937 16000 -15339.24 -15339.24 -15493.611 -15493.611 298.64236 298.64236 59554.907 59554.907 -598.24356 -598.24356 Loop time of 239.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.525 hours/ns, 4.176 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 | 238.38 | 238.38 | 238.38 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.07 Output | 0.00019302 | 0.00019302 | 0.00019302 | 0.0 | 0.00 Modify | 0.83879 | 0.83879 | 0.83879 | 0.0 | 0.35 Other | | 0.1078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046710624053, Press = -3.71111845416324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15339.24 -15339.24 -15493.611 -15493.611 298.64236 298.64236 59554.907 59554.907 -598.24356 -598.24356 17000 -15342.103 -15342.103 -15495.95 -15495.95 297.62903 297.62903 59504.696 59504.696 834.31496 834.31496 Loop time of 239.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.415 hours/ns, 4.182 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 | 237.95 | 237.95 | 237.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16795 | 0.16795 | 0.16795 | 0.0 | 0.07 Output | 0.00019459 | 0.00019459 | 0.00019459 | 0.0 | 0.00 Modify | 0.86272 | 0.86272 | 0.86272 | 0.0 | 0.36 Other | | 0.1094 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost:st: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312016 ave 312016 max 312016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312016 Ave neighs/atom = 78.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.80242228109, Press = -1.71036112315892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15321.118 -15321.118 -15486.948 -15486.948 320.80955 320.80955 59555.922 59555.922 378.85581 378.85581 18000 -15318.302 -15318.302 -15480.752 -15480.752 314.27003 314.27003 59568.248 59568.248 642.40065 642.40065 Loop time of 228.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.521 hours/ns, 4.373 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 | 227.55 | 227.55 | 227.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.07 Output | 0.00019563 | 0.00019563 | 0.00019563 | 0.0 | 0.00 Modify | 0.84886 | 0.84886 | 0.84886 | 0.0 | 0.37 Other | | 0.1046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.758949556503, Press = -3.64419806890807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15318.302 -15318.302 -15480.752 -15480.752 314.27003 314.27003 59568.248 59568.248 642.40065 642.40065 19000 -15324.407 -15324.407 -15487.754 -15487.754 316.00546 316.00546 59559.728 59559.728 265.42079 265.42079 Loop time of 228.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.505 hours/ns, 4.374 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 | 227.5 | 227.5 | 227.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.07 Output | 0.00027028 | 0.00027028 | 0.00027028 | 0.0 | 0.00 Modify | 0.84668 | 0.84668 | 0.84668 | 0.0 | 0.37 Other | | 0.1052 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.845330282578, Press = -5.05861104307166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15324.407 -15324.407 -15487.754 -15487.754 316.00546 316.00546 59559.728 59559.728 265.42079 265.42079 20000 -15319.123 -15319.123 -15483.707 -15483.707 318.39813 318.39813 59596.61 59596.61 -296.13293 -296.13293 Loop time of 228.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.596 hours/ns, 4.368 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 | 227.82 | 227.82 | 227.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16844 | 0.16844 | 0.16844 | 0.0 | 0.07 Output | 0.00019604 | 0.00019604 | 0.00019604 | 0.0 | 0.00 Modify | 0.85397 | 0.85397 | 0.85397 | 0.0 | 0.37 Other | | 0.1053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.897214572312, Press = -4.64560065030028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15319.123 -15319.123 -15483.707 -15483.707 318.39813 318.39813 59596.61 59596.61 -296.13293 -296.13293 21000 -15326.02 -15326.02 -15486.535 -15486.535 310.52716 310.52716 59567.781 59567.781 101.17398 101.17398 Loop time of 228.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.598 hours/ns, 4.368 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 | 227.83 | 227.83 | 227.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 0.07 Output | 0.00031968 | 0.00031968 | 0.00031968 | 0.0 | 0.00 Modify | 0.85062 | 0.85062 | 0.85062 | 0.0 | 0.37 Other | | 0.105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.899973724156, Press = -4.98268615741101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15326.02 -15326.02 -15486.535 -15486.535 310.52716 310.52716 59567.781 59567.781 101.17398 101.17398 22000 -15319.531 -15319.531 -15482.466 -15482.466 315.20772 315.20772 59608.819 59608.819 -602.91629 -602.91629 Loop time of 228.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.587 hours/ns, 4.368 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 | 227.79 | 227.79 | 227.79 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.07 Output | 0.00019629 | 0.00019629 | 0.00019629 | 0.0 | 0.00 Modify | 0.84712 | 0.84712 | 0.84712 | 0.0 | 0.37 Other | | 0.1046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.889005369962, Press = -4.74823514941935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15319.531 -15319.531 -15482.466 -15482.466 315.20772 315.20772 59608.819 59608.819 -602.91629 -602.91629 23000 -15322.749 -15322.749 -15486.738 -15486.738 317.24736 317.24736 59617.827 59617.827 -1468.2537 -1468.2537 Loop time of 229.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.631 hours/ns, 4.365 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 | 227.94 | 227.94 | 227.94 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.07 Output | 0.00025402 | 0.00025402 | 0.00025402 | 0.0 | 0.00 Modify | 0.85256 | 0.85256 | 0.85256 | 0.0 | 0.37 Other | | 0.1055 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.0055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.898061612781, Press = -3.80574638960703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15322.749 -15322.749 -15486.738 -15486.738 317.24736 317.24736 59617.827 59617.827 -1468.2537 -1468.2537 24000 -15324.305 -15324.305 -15484.422 -15484.422 309.75689 309.75689 59629.132 59629.132 -1539.4231 -1539.4231 Loop time of 211.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.824 hours/ns, 4.722 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 | 210.75 | 210.75 | 210.75 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.07 Output | 0.00019249 | 0.00019249 | 0.00019249 | 0.0 | 0.00 Modify | 0.75733 | 0.75733 | 0.75733 | 0.0 | 0.36 Other | | 0.1001 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.899638849724, Press = -3.29758999297297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15324.305 -15324.305 -15484.422 -15484.422 309.75689 309.75689 59629.132 59629.132 -1539.4231 -1539.4231 25000 -15322.359 -15322.359 -15484.803 -15484.803 314.25934 314.25934 59673.082 59673.082 -2955.0762 -2955.0762 Loop time of 204.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.930 hours/ns, 4.879 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 | 203.98 | 203.98 | 203.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.07 Output | 0.00019303 | 0.00019303 | 0.00019303 | 0.0 | 0.00 Modify | 0.72271 | 0.72271 | 0.72271 | 0.0 | 0.35 Other | | 0.09773 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.81375089616, Press = -2.44107705477716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15322.359 -15322.359 -15484.803 -15484.803 314.25934 314.25934 59673.082 59673.082 -2955.0762 -2955.0762 26000 -15325.613 -15325.613 -15485.093 -15485.093 308.52486 308.52486 59649.315 59649.315 -2342.3258 -2342.3258 Loop time of 217.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.439 hours/ns, 4.596 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 | 216.53 | 216.53 | 216.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 0.07 Output | 0.00023462 | 0.00023462 | 0.00023462 | 0.0 | 0.00 Modify | 0.7897 | 0.7897 | 0.7897 | 0.0 | 0.36 Other | | 0.1016 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312014 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.700705962726, Press = -1.70326463016129 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15325.613 -15325.613 -15485.093 -15485.093 308.52486 308.52486 59649.315 59649.315 -2342.3258 -2342.3258 27000 -15322.961 -15322.961 -15483.91 -15483.91 311.36647 311.36647 59609.969 59609.969 -845.36753 -845.36753 Loop time of 194.087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.913 hours/ns, 5.152 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 | 193.18 | 193.18 | 193.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.07 Output | 0.0001935 | 0.0001935 | 0.0001935 | 0.0 | 0.00 Modify | 0.66896 | 0.66896 | 0.66896 | 0.0 | 0.34 Other | | 0.09421 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.675922356063, Press = -1.30173574733177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15322.961 -15322.961 -15483.91 -15483.91 311.36647 311.36647 59609.969 59609.969 -845.36753 -845.36753 28000 -15321.129 -15321.129 -15483.717 -15483.717 314.53612 314.53612 59603.657 59603.657 -743.07111 -743.07111 Loop time of 193.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.822 hours/ns, 5.161 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 | 192.85 | 192.85 | 192.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14154 | 0.14154 | 0.14154 | 0.0 | 0.07 Output | 0.00024049 | 0.00024049 | 0.00024049 | 0.0 | 0.00 Modify | 0.66873 | 0.66873 | 0.66873 | 0.0 | 0.35 Other | | 0.09494 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.641834539146, Press = -0.101091590436846 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15321.129 -15321.129 -15483.717 -15483.717 314.53612 314.53612 59603.657 59603.657 -743.07111 -743.07111 29000 -15326.269 -15326.269 -15486.475 -15486.475 309.9277 309.9277 59549.932 59549.932 675.8554 675.8554 Loop time of 194.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.920 hours/ns, 5.152 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 | 193.21 | 193.21 | 193.21 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 0.07 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.66848 | 0.66848 | 0.66848 | 0.0 | 0.34 Other | | 0.09441 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.671030232676, Press = -0.426922046461929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15326.269 -15326.269 -15486.475 -15486.475 309.9277 309.9277 59549.932 59549.932 675.8554 675.8554 30000 -15317.068 -15317.068 -15481.878 -15481.878 318.83606 318.83606 59589.097 59589.097 -52.616347 -52.616347 Loop time of 194.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.927 hours/ns, 5.151 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 | 193.23 | 193.23 | 193.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 0.07 Output | 0.00019326 | 0.00019326 | 0.00019326 | 0.0 | 0.00 Modify | 0.66959 | 0.66959 | 0.66959 | 0.0 | 0.34 Other | | 0.09415 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.726138481318, Press = -1.46976313812556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15317.068 -15317.068 -15481.878 -15481.878 318.83606 318.83606 59589.097 59589.097 -52.616347 -52.616347 31000 -15323.578 -15323.578 -15483.263 -15483.263 308.92115 308.92115 59555.394 59555.394 902.19549 902.19549 Loop time of 193.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.870 hours/ns, 5.156 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 | 193.03 | 193.03 | 193.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13989 | 0.13989 | 0.13989 | 0.0 | 0.07 Output | 0.00019332 | 0.00019332 | 0.00019332 | 0.0 | 0.00 Modify | 0.66917 | 0.66917 | 0.66917 | 0.0 | 0.35 Other | | 0.09476 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312090 ave 312090 max 312090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312090 Ave neighs/atom = 78.0225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.727060750234, Press = -0.866529269242286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15323.578 -15323.578 -15483.263 -15483.263 308.92115 308.92115 59555.394 59555.394 902.19549 902.19549 32000 -15322.581 -15322.581 -15485.71 -15485.71 315.5842 315.5842 59586.633 59586.633 -434.94687 -434.94687 Loop time of 194.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 53.998 hours/ns, 5.144 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 | 193.49 | 193.49 | 193.49 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.07 Output | 0.00019292 | 0.00019292 | 0.00019292 | 0.0 | 0.00 Modify | 0.66963 | 0.66963 | 0.66963 | 0.0 | 0.34 Other | | 0.0946 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.781919916668, Press = -0.99254790797206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15322.581 -15322.581 -15485.71 -15485.71 315.5842 315.5842 59586.633 59586.633 -434.94687 -434.94687 33000 -15320.105 -15320.105 -15482.029 -15482.029 313.25208 313.25208 59568.22 59568.22 572.6569 572.6569 Loop time of 194.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.049 hours/ns, 5.139 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 | 193.67 | 193.67 | 193.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.07 Output | 0.00024334 | 0.00024334 | 0.00024334 | 0.0 | 0.00 Modify | 0.67289 | 0.67289 | 0.67289 | 0.0 | 0.35 Other | | 0.09514 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.786058224852, Press = -1.18215775858733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15320.105 -15320.105 -15482.029 -15482.029 313.25208 313.25208 59568.22 59568.22 572.6569 572.6569 34000 -15325.981 -15325.981 -15490.504 -15490.504 318.28147 318.28147 59493.23 59493.23 2134.7174 2134.7174 Loop time of 194.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.017 hours/ns, 5.142 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 | 193.55 | 193.55 | 193.55 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.07 Output | 0.00019342 | 0.00019342 | 0.00019342 | 0.0 | 0.00 Modify | 0.67223 | 0.67223 | 0.67223 | 0.0 | 0.35 Other | | 0.09431 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312010 ave 312010 max 312010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312010 Ave neighs/atom = 78.0025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.76789259936, Press = -1.35865373948684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15325.981 -15325.981 -15490.504 -15490.504 318.28147 318.28147 59493.23 59493.23 2134.7174 2134.7174 35000 -15320.194 -15320.194 -15484.827 -15484.827 318.49284 318.49284 59448.723 59448.723 4219.4685 4219.4685 Loop time of 194.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.928 hours/ns, 5.151 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 | 193.23 | 193.23 | 193.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1414 | 0.1414 | 0.1414 | 0.0 | 0.07 Output | 0.00019219 | 0.00019219 | 0.00019219 | 0.0 | 0.00 Modify | 0.67211 | 0.67211 | 0.67211 | 0.0 | 0.35 Other | | 0.09444 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.0125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.713775545822, Press = -2.03180367284804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15320.194 -15320.194 -15484.827 -15484.827 318.49284 318.49284 59448.723 59448.723 4219.4685 4219.4685 36000 -15327.943 -15327.943 -15487.313 -15487.313 308.3119 308.3119 59516.639 59516.639 1534.875 1534.875 Loop time of 194.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.027 hours/ns, 5.141 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 | 193.59 | 193.59 | 193.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.07 Output | 0.00024253 | 0.00024253 | 0.00024253 | 0.0 | 0.00 Modify | 0.67162 | 0.67162 | 0.67162 | 0.0 | 0.35 Other | | 0.09481 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.637515358911, Press = -2.78414690552184 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15327.943 -15327.943 -15487.313 -15487.313 308.3119 308.3119 59516.639 59516.639 1534.875 1534.875 37000 -15325.856 -15325.856 -15486.345 -15486.345 310.47825 310.47825 59560.708 59560.708 419.76903 419.76903 Loop time of 194.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.047 hours/ns, 5.140 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 | 193.66 | 193.66 | 193.66 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.07 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.6718 | 0.6718 | 0.6718 | 0.0 | 0.35 Other | | 0.0942 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312072 ave 312072 max 312072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312072 Ave neighs/atom = 78.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.621742584369, Press = -1.54780520901516 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15325.856 -15325.856 -15486.345 -15486.345 310.47825 310.47825 59560.708 59560.708 419.76903 419.76903 38000 -15321.444 -15321.444 -15485.449 -15485.449 317.27882 317.27882 59569.037 59569.037 310.58571 310.58571 Loop time of 193.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.854 hours/ns, 5.158 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 | 192.97 | 192.97 | 192.97 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 0.07 Output | 0.00049989 | 0.00049989 | 0.00049989 | 0.0 | 0.00 Modify | 0.67029 | 0.67029 | 0.67029 | 0.0 | 0.35 Other | | 0.09411 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312078 ave 312078 max 312078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312078 Ave neighs/atom = 78.0195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.553923938755, Press = -0.781333556349753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15321.444 -15321.444 -15485.449 -15485.449 317.27882 317.27882 59569.037 59569.037 310.58571 310.58571 39000 -15320.545 -15320.545 -15483.664 -15483.664 315.56469 315.56469 59526.235 59526.235 1782.2287 1782.2287 Loop time of 193.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.822 hours/ns, 5.161 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 | 192.85 | 192.85 | 192.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.07 Output | 0.00019234 | 0.00019234 | 0.00019234 | 0.0 | 0.00 Modify | 0.66903 | 0.66903 | 0.66903 | 0.0 | 0.35 Other | | 0.09411 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520182370491, Press = -0.870532102285515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15320.545 -15320.545 -15483.664 -15483.664 315.56469 315.56469 59526.235 59526.235 1782.2287 1782.2287 40000 -15322.462 -15322.462 -15485.334 -15485.334 315.08834 315.08834 59592.37 59592.37 -518.61334 -518.61334 Loop time of 212.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.929 hours/ns, 4.714 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 | 211.13 | 211.13 | 211.13 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15602 | 0.15602 | 0.15602 | 0.0 | 0.07 Output | 0.00032238 | 0.00032238 | 0.00032238 | 0.0 | 0.00 Modify | 0.75541 | 0.75541 | 0.75541 | 0.0 | 0.36 Other | | 0.09959 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520946782405, Press = -0.939773383833183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15322.462 -15322.462 -15485.334 -15485.334 315.08834 315.08834 59592.37 59592.37 -518.61334 -518.61334 41000 -15322.663 -15322.663 -15485.617 -15485.617 315.24543 315.24543 59570.269 59570.269 106.93724 106.93724 Loop time of 226.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.862 hours/ns, 4.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.2 | 225.2 | 225.2 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16536 | 0.16536 | 0.16536 | 0.0 | 0.07 Output | 0.00019099 | 0.00019099 | 0.00019099 | 0.0 | 0.00 Modify | 0.82946 | 0.82946 | 0.82946 | 0.0 | 0.37 Other | | 0.1045 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493832931657, Press = -0.596241721343024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15322.663 -15322.663 -15485.617 -15485.617 315.24543 315.24543 59570.269 59570.269 106.93724 106.93724 42000 -15329.295 -15329.295 -15487.823 -15487.823 306.68313 306.68313 59525.819 59525.819 1337.6094 1337.6094 Loop time of 229.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.855 hours/ns, 4.350 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 | 228.75 | 228.75 | 228.75 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.07 Output | 0.00024725 | 0.00024725 | 0.00024725 | 0.0 | 0.00 Modify | 0.85311 | 0.85311 | 0.85311 | 0.0 | 0.37 Other | | 0.1054 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454425320116, Press = -0.678701934854444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15329.295 -15329.295 -15487.823 -15487.823 306.68313 306.68313 59525.819 59525.819 1337.6094 1337.6094 43000 -15324.508 -15324.508 -15484.608 -15484.608 309.72426 309.72426 59529.124 59529.124 1588.3086 1588.3086 Loop time of 230.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.927 hours/ns, 4.345 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 | 229.01 | 229.01 | 229.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.07 Output | 0.00019452 | 0.00019452 | 0.00019452 | 0.0 | 0.00 Modify | 0.85088 | 0.85088 | 0.85088 | 0.0 | 0.37 Other | | 0.1053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435441600266, Press = -1.23013996309159 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15324.508 -15324.508 -15484.608 -15484.608 309.72426 309.72426 59529.124 59529.124 1588.3086 1588.3086 44000 -15324.559 -15324.559 -15484.934 -15484.934 310.25656 310.25656 59547.908 59547.908 984.38229 984.38229 Loop time of 230.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.929 hours/ns, 4.345 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 | 229.02 | 229.02 | 229.02 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.07 Output | 0.00035164 | 0.00035164 | 0.00035164 | 0.0 | 0.00 Modify | 0.85388 | 0.85388 | 0.85388 | 0.0 | 0.37 Other | | 0.105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419310176859, Press = -1.72812927419146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15324.559 -15324.559 -15484.934 -15484.934 310.25656 310.25656 59547.908 59547.908 984.38229 984.38229 45000 -15324.917 -15324.917 -15483.703 -15483.703 307.18352 307.18352 59503.846 59503.846 2247.1015 2247.1015 Loop time of 228.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.605 hours/ns, 4.367 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 | 227.85 | 227.85 | 227.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.07 Output | 0.00024692 | 0.00024692 | 0.00024692 | 0.0 | 0.00 Modify | 0.8517 | 0.8517 | 0.8517 | 0.0 | 0.37 Other | | 0.1055 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399302333701, Press = -2.09798993066983 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15324.917 -15324.917 -15483.703 -15483.703 307.18352 307.18352 59503.846 59503.846 2247.1015 2247.1015 46000 -15320.226 -15320.226 -15483.262 -15483.262 315.40504 315.40504 59567.97 59567.97 504.22917 504.22917 Loop time of 216.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.106 hours/ns, 4.621 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 | 215.34 | 215.34 | 215.34 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.07 Output | 0.00019432 | 0.00019432 | 0.00019432 | 0.0 | 0.00 Modify | 0.78349 | 0.78349 | 0.78349 | 0.0 | 0.36 Other | | 0.1 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.344928138116, Press = -1.36873585101175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15320.226 -15320.226 -15483.262 -15483.262 315.40504 315.40504 59567.97 59567.97 504.22917 504.22917 47000 -15323.698 -15323.698 -15484.867 -15484.867 311.79285 311.79285 59548.21 59548.21 759.82567 759.82567 Loop time of 228.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.582 hours/ns, 4.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.78 | 227.78 | 227.78 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16747 | 0.16747 | 0.16747 | 0.0 | 0.07 Output | 0.00019321 | 0.00019321 | 0.00019321 | 0.0 | 0.00 Modify | 0.84576 | 0.84576 | 0.84576 | 0.0 | 0.37 Other | | 0.1051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349180752598, Press = -0.989551904936259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15323.698 -15323.698 -15484.867 -15484.867 311.79285 311.79285 59548.21 59548.21 759.82567 759.82567 48000 -15326.294 -15326.294 -15483.745 -15483.745 304.59943 304.59943 59523.27 59523.27 1828.9262 1828.9262 Loop time of 229.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.647 hours/ns, 4.364 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 | 228.01 | 228.01 | 228.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.07 Output | 0.00021096 | 0.00021096 | 0.00021096 | 0.0 | 0.00 Modify | 0.84228 | 0.84228 | 0.84228 | 0.0 | 0.37 Other | | 0.1046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353875955583, Press = -1.22373990977027 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15326.294 -15326.294 -15483.745 -15483.745 304.59943 304.59943 59523.27 59523.27 1828.9262 1828.9262 49000 -15322.236 -15322.236 -15485.137 -15485.137 315.14419 315.14419 59492.722 59492.722 2690.3068 2690.3068 Loop time of 222.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.868 hours/ns, 4.490 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 | 221.64 | 221.64 | 221.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16326 | 0.16326 | 0.16326 | 0.0 | 0.07 Output | 0.00024065 | 0.00024065 | 0.00024065 | 0.0 | 0.00 Modify | 0.81595 | 0.81595 | 0.81595 | 0.0 | 0.37 Other | | 0.1036 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347293312199, Press = -1.64651886304175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15322.236 -15322.236 -15485.137 -15485.137 315.14419 315.14419 59492.722 59492.722 2690.3068 2690.3068 50000 -15326.76 -15326.76 -15490.237 -15490.237 316.25832 316.25832 59551.976 59551.976 333.14356 333.14356 Loop time of 194.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.047 hours/ns, 5.140 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 | 193.65 | 193.65 | 193.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14462 | 0.14462 | 0.14462 | 0.0 | 0.07 Output | 0.00019557 | 0.00019557 | 0.00019557 | 0.0 | 0.00 Modify | 0.67628 | 0.67628 | 0.67628 | 0.0 | 0.35 Other | | 0.09541 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307472272298, Press = -1.91765474706688 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15326.76 -15326.76 -15490.237 -15490.237 316.25832 316.25832 59551.976 59551.976 333.14356 333.14356 51000 -15321.096 -15321.096 -15483.914 -15483.914 314.98346 314.98346 59592.323 59592.323 -342.74875 -342.74875 Loop time of 201.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.089 hours/ns, 4.952 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 | 200.96 | 200.96 | 200.96 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.07 Output | 0.00026474 | 0.00026474 | 0.00026474 | 0.0 | 0.00 Modify | 0.71466 | 0.71466 | 0.71466 | 0.0 | 0.35 Other | | 0.09812 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271294413242, Press = -1.40905657176236 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15321.096 -15321.096 -15483.914 -15483.914 314.98346 314.98346 59592.323 59592.323 -342.74875 -342.74875 52000 -15327.693 -15327.693 -15488.22 -15488.22 310.55037 310.55037 59561.636 59561.636 141.80139 141.80139 Loop time of 230.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.013 hours/ns, 4.339 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 | 229.31 | 229.31 | 229.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.07 Output | 0.00019723 | 0.00019723 | 0.00019723 | 0.0 | 0.00 Modify | 0.85608 | 0.85608 | 0.85608 | 0.0 | 0.37 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312004 ave 312004 max 312004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312004 Ave neighs/atom = 78.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246334903138, Press = -1.87791839922377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15327.693 -15327.693 -15488.22 -15488.22 310.55037 310.55037 59561.636 59561.636 141.80139 141.80139 53000 -15324.495 -15324.495 -15485.54 -15485.54 311.55335 311.55335 59621.729 59621.729 -1602.913 -1602.913 Loop time of 219.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.012 hours/ns, 4.553 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 | 218.57 | 218.57 | 218.57 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.07 Output | 0.00027169 | 0.00027169 | 0.00027169 | 0.0 | 0.00 Modify | 0.80488 | 0.80488 | 0.80488 | 0.0 | 0.37 Other | | 0.1028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241979846306, Press = -2.24364450056076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15324.495 -15324.495 -15485.54 -15485.54 311.55335 311.55335 59621.729 59621.729 -1602.913 -1602.913 54000 -15322.44 -15322.44 -15482.673 -15482.673 309.98322 309.98322 59636.889 59636.889 -1767.2107 -1767.2107 Loop time of 223.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.010 hours/ns, 4.480 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 | 222.15 | 222.15 | 222.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.07 Output | 0.00019459 | 0.00019459 | 0.00019459 | 0.0 | 0.00 Modify | 0.81814 | 0.81814 | 0.81814 | 0.0 | 0.37 Other | | 0.1027 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.217684629068, Press = -1.43942762015192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15322.44 -15322.44 -15482.673 -15482.673 309.98322 309.98322 59636.889 59636.889 -1767.2107 -1767.2107 55000 -15328.962 -15328.962 -15486.233 -15486.233 304.25074 304.25074 59629.615 59629.615 -1911.7674 -1911.7674 Loop time of 211.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.855 hours/ns, 4.720 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 | 210.86 | 210.86 | 210.86 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15549 | 0.15549 | 0.15549 | 0.0 | 0.07 Output | 0.00019469 | 0.00019469 | 0.00019469 | 0.0 | 0.00 Modify | 0.76485 | 0.76485 | 0.76485 | 0.0 | 0.36 Other | | 0.09836 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.200059728296, Press = -1.69710331107393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15328.962 -15328.962 -15486.233 -15486.233 304.25074 304.25074 59629.615 59629.615 -1911.7674 -1911.7674 56000 -15321.722 -15321.722 -15481.1 -15481.1 308.3281 308.3281 59589.312 59589.312 -0.60036374 -0.60036374 Loop time of 194.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.155 hours/ns, 5.129 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 | 194.04 | 194.04 | 194.04 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.07 Output | 0.00024157 | 0.00024157 | 0.00024157 | 0.0 | 0.00 Modify | 0.67926 | 0.67926 | 0.67926 | 0.0 | 0.35 Other | | 0.09248 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173123548286, Press = -0.652120471314243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15321.722 -15321.722 -15481.1 -15481.1 308.3281 308.3281 59589.312 59589.312 -0.60036374 -0.60036374 57000 -15323.546 -15323.546 -15486.049 -15486.049 314.37334 314.37334 59604.976 59604.976 -1078.0839 -1078.0839 Loop time of 195.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.176 hours/ns, 5.127 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 | 194.12 | 194.12 | 194.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.07 Output | 0.00019322 | 0.00019322 | 0.00019322 | 0.0 | 0.00 Modify | 0.67847 | 0.67847 | 0.67847 | 0.0 | 0.35 Other | | 0.09226 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163440272718, Press = 0.20228726357898 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15323.546 -15323.546 -15486.049 -15486.049 314.37334 314.37334 59604.976 59604.976 -1078.0839 -1078.0839 58000 -15322.015 -15322.015 -15484.578 -15484.578 314.49007 314.49007 59577.876 59577.876 48.595968 48.595968 Loop time of 195.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.309 hours/ns, 5.115 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 | 194.6 | 194.6 | 194.6 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.07 Output | 0.00019275 | 0.00019275 | 0.00019275 | 0.0 | 0.00 Modify | 0.67943 | 0.67943 | 0.67943 | 0.0 | 0.35 Other | | 0.09276 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 59576.6544692281 LAMMPS calculation completed 1355201617333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15311.621 -15311.621 -15479.379 -15479.379 324.54015 324.54015 59548.422 59548.422 1570.8735 1570.8735 59000 -15301.622 -15301.622 -15476.881 -15476.881 339.05114 339.05114 59654.516 59654.516 -1349.8472 -1349.8472 Loop time of 194.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.117 hours/ns, 5.133 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 | 193.91 | 193.91 | 193.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13817 | 0.13817 | 0.13817 | 0.0 | 0.07 Output | 0.00019194 | 0.00019194 | 0.00019194 | 0.0 | 0.00 Modify | 0.67071 | 0.67071 | 0.67071 | 0.0 | 0.34 Other | | 0.09691 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.0125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22147837597, Press = -1.4719468855353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15301.622 -15301.622 -15476.881 -15476.881 339.05114 339.05114 59654.516 59654.516 -1349.8472 -1349.8472 60000 -15302.967 -15302.967 -15474.753 -15474.753 332.33136 332.33136 59676.503 59676.503 -1930.472 -1930.472 Loop time of 196.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.514 hours/ns, 5.095 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 | 195.33 | 195.33 | 195.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14514 | 0.14514 | 0.14514 | 0.0 | 0.07 Output | 0.00023477 | 0.00023477 | 0.00023477 | 0.0 | 0.00 Modify | 0.6802 | 0.6802 | 0.6802 | 0.0 | 0.35 Other | | 0.09527 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2139780075, Press = -0.789040352044919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15302.967 -15302.967 -15474.753 -15474.753 332.33136 332.33136 59676.503 59676.503 -1930.472 -1930.472 61000 -15302.446 -15302.446 -15477.764 -15477.764 339.16345 339.16345 59581.295 59581.295 837.83084 837.83084 Loop time of 195.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.410 hours/ns, 5.105 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 | 194.96 | 194.96 | 194.96 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.07 Output | 0.00019234 | 0.00019234 | 0.00019234 | 0.0 | 0.00 Modify | 0.67461 | 0.67461 | 0.67461 | 0.0 | 0.34 Other | | 0.09368 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312006 ave 312006 max 312006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312006 Ave neighs/atom = 78.0015 Neighbor list builds = 0 Dangerous builds = 0 59615.4694766799 LAMMPS calculation completed