LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 121268.813318623 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_325675357262_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 0 -8029.1439 -8029.1439 -8160 -8160 253.15 253.15 121268.81 121268.81 1152.5622 1152.5622 1000 -7880.5102 -7880.5102 -8022.472 -8022.472 274.63472 274.63472 123764.56 123764.56 508.08097 508.08097 Loop time of 60.0961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.693 hours/ns, 16.640 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 | 59.92 | 59.92 | 59.92 | 0.0 | 99.71 Neigh | 0.023135 | 0.023135 | 0.023135 | 0.0 | 0.04 Comm | 0.022717 | 0.022717 | 0.022717 | 0.0 | 0.04 Output | 0.0001401 | 0.0001401 | 0.0001401 | 0.0 | 0.00 Modify | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.20 Other | | 0.011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 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: 283402 ave 283402 max 283402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283402 Ave neighs/atom = 70.8505 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7880.5102 -7880.5102 -8022.472 -8022.472 274.63472 274.63472 123764.56 123764.56 508.08097 508.08097 2000 -7890.6261 -7890.6261 -8023.1052 -8023.1052 256.28981 256.28981 123919.16 123919.16 -66.556786 -66.556786 Loop time of 61.554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.098 hours/ns, 16.246 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 | 61.366 | 61.366 | 61.366 | 0.0 | 99.69 Neigh | 0.034592 | 0.034592 | 0.034592 | 0.0 | 0.06 Comm | 0.023305 | 0.023305 | 0.023305 | 0.0 | 0.04 Output | 8.4709e-05 | 8.4709e-05 | 8.4709e-05 | 0.0 | 0.00 Modify | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.19 Other | | 0.01106 | | | 0.02 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: 284882 ave 284882 max 284882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284882 Ave neighs/atom = 71.2205 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7890.6261 -7890.6261 -8023.1052 -8023.1052 256.28981 256.28981 123919.16 123919.16 -66.556786 -66.556786 3000 -7884.5478 -7884.5478 -8018.4232 -8018.4232 258.99109 258.99109 124082.67 124082.67 -294.57555 -294.57555 Loop time of 61.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.081 hours/ns, 16.262 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 | 61.328 | 61.328 | 61.328 | 0.0 | 99.73 Neigh | 0.011718 | 0.011718 | 0.011718 | 0.0 | 0.02 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.04 Output | 0.00012365 | 0.00012365 | 0.00012365 | 0.0 | 0.00 Modify | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.19 Other | | 0.01089 | | | 0.02 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: 285686 ave 285686 max 285686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285686 Ave neighs/atom = 71.4215 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7884.5478 -7884.5478 -8018.4232 -8018.4232 258.99109 258.99109 124082.67 124082.67 -294.57555 -294.57555 4000 -7893.1713 -7893.1713 -8020.6732 -8020.6732 246.66104 246.66104 123936.33 123936.33 35.41123 35.41123 Loop time of 61.6977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.138 hours/ns, 16.208 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 | 61.523 | 61.523 | 61.523 | 0.0 | 99.72 Neigh | 0.022912 | 0.022912 | 0.022912 | 0.0 | 0.04 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.04 Output | 0.00012602 | 0.00012602 | 0.00012602 | 0.0 | 0.00 Modify | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.19 Other | | 0.01092 | | | 0.02 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: 286376 ave 286376 max 286376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286376 Ave neighs/atom = 71.594 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7893.1713 -7893.1713 -8020.6732 -8020.6732 246.66104 246.66104 123936.33 123936.33 35.41123 35.41123 5000 -7888.0426 -7888.0426 -8021.9931 -8021.9931 259.13633 259.13633 123983.25 123983.25 -143.41618 -143.41618 Loop time of 60.9052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.918 hours/ns, 16.419 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 | 60.754 | 60.754 | 60.754 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.04 Output | 0.0001046 | 0.0001046 | 0.0001046 | 0.0 | 0.00 Modify | 0.11853 | 0.11853 | 0.11853 | 0.0 | 0.19 Other | | 0.0109 | | | 0.02 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: 284926 ave 284926 max 284926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284926 Ave neighs/atom = 71.2315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 260.508431614416, Press = -84.3656260897776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7888.0426 -7888.0426 -8021.9931 -8021.9931 259.13633 259.13633 123983.25 123983.25 -143.41618 -143.41618 6000 -7897.2853 -7897.2853 -8025.9138 -8025.9138 248.84047 248.84047 123844.35 123844.35 55.72873 55.72873 Loop time of 61.4088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.058 hours/ns, 16.284 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 | 61.231 | 61.231 | 61.231 | 0.0 | 99.71 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.04 Comm | 0.022391 | 0.022391 | 0.022391 | 0.0 | 0.04 Output | 9.8625e-05 | 9.8625e-05 | 9.8625e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.20 Other | | 0.01081 | | | 0.02 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: 286174 ave 286174 max 286174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286174 Ave neighs/atom = 71.5435 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.637289258092, Press = 1.16530964649832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7897.2853 -7897.2853 -8025.9138 -8025.9138 248.84047 248.84047 123844.35 123844.35 55.72873 55.72873 7000 -7893.2456 -7893.2456 -8024.2388 -8024.2388 253.41516 253.41516 123807.25 123807.25 297.31625 297.31625 Loop time of 61.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.149 hours/ns, 16.198 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 | 61.559 | 61.559 | 61.559 | 0.0 | 99.71 Neigh | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.04 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.04 Output | 8.2955e-05 | 8.2955e-05 | 8.2955e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.20 Other | | 0.01068 | | | 0.02 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: 285538 ave 285538 max 285538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285538 Ave neighs/atom = 71.3845 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.269036129187, Press = -8.14426523957734 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7893.2456 -7893.2456 -8024.2388 -8024.2388 253.41516 253.41516 123807.25 123807.25 297.31625 297.31625 8000 -7893.5497 -7893.5497 -8022.2824 -8022.2824 249.04212 249.04212 124110.51 124110.51 -700.97758 -700.97758 Loop time of 61.6717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.131 hours/ns, 16.215 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 | 61.481 | 61.481 | 61.481 | 0.0 | 99.69 Neigh | 0.034768 | 0.034768 | 0.034768 | 0.0 | 0.06 Comm | 0.023209 | 0.023209 | 0.023209 | 0.0 | 0.04 Output | 4.1438e-05 | 4.1438e-05 | 4.1438e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.20 Other | | 0.01089 | | | 0.02 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: 285740 ave 285740 max 285740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285740 Ave neighs/atom = 71.435 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.290671402122, Press = 1.22841979116429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7893.5497 -7893.5497 -8022.2824 -8022.2824 249.04212 249.04212 124110.51 124110.51 -700.97758 -700.97758 9000 -7898.2433 -7898.2433 -8026.6057 -8026.6057 248.32582 248.32582 123718.72 123718.72 471.61009 471.61009 Loop time of 61.7733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.159 hours/ns, 16.188 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 | 61.582 | 61.582 | 61.582 | 0.0 | 99.69 Neigh | 0.034663 | 0.034663 | 0.034663 | 0.0 | 0.06 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 0.04 Output | 6.2597e-05 | 6.2597e-05 | 6.2597e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.20 Other | | 0.01101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 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: 284962 ave 284962 max 284962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284962 Ave neighs/atom = 71.2405 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.106710692874, Press = 1.30227547262023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7898.2433 -7898.2433 -8026.6057 -8026.6057 248.32582 248.32582 123718.72 123718.72 471.61009 471.61009 10000 -7899.828 -7899.828 -8028.6595 -8028.6595 249.23319 249.23319 123895.1 123895.1 -297.52018 -297.52018 Loop time of 61.5809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.106 hours/ns, 16.239 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 | 61.403 | 61.403 | 61.403 | 0.0 | 99.71 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 0.04 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.04 Output | 4.4924e-05 | 4.4924e-05 | 4.4924e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.20 Other | | 0.01099 | | | 0.02 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: 285378 ave 285378 max 285378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285378 Ave neighs/atom = 71.3445 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.985692394159, Press = -4.07239972962351 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7899.828 -7899.828 -8028.6595 -8028.6595 249.23319 249.23319 123895.1 123895.1 -297.52018 -297.52018 11000 -7894.6012 -7894.6012 -8024.2894 -8024.2894 250.89066 250.89066 123900.26 123900.26 8.0376094 8.0376094 Loop time of 61.9007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.195 hours/ns, 16.155 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 | 61.722 | 61.722 | 61.722 | 0.0 | 99.71 Neigh | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.04 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 0.04 Output | 8.3075e-05 | 8.3075e-05 | 8.3075e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.20 Other | | 0.01081 | | | 0.02 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: 285026 ave 285026 max 285026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285026 Ave neighs/atom = 71.2565 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.934124884872, Press = 1.00301808035474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7894.6012 -7894.6012 -8024.2894 -8024.2894 250.89066 250.89066 123900.26 123900.26 8.0376094 8.0376094 12000 -7891.9901 -7891.9901 -8024.6326 -8024.6326 256.60586 256.60586 123825.65 123825.65 263.53115 263.53115 Loop time of 61.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.111 hours/ns, 16.234 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 | 61.409 | 61.409 | 61.409 | 0.0 | 99.69 Neigh | 0.03471 | 0.03471 | 0.03471 | 0.0 | 0.06 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 0.04 Output | 5.0024e-05 | 5.0024e-05 | 5.0024e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.20 Other | | 0.01085 | | | 0.02 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: 285572 ave 285572 max 285572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285572 Ave neighs/atom = 71.393 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.10898099729, Press = -1.34959001271588 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7891.9901 -7891.9901 -8024.6326 -8024.6326 256.60586 256.60586 123825.65 123825.65 263.53115 263.53115 13000 -7890.4209 -7890.4209 -8022.8588 -8022.8588 256.21013 256.21013 124011.56 124011.56 -310.13613 -310.13613 Loop time of 61.7777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.160 hours/ns, 16.187 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 | 61.601 | 61.601 | 61.601 | 0.0 | 99.71 Neigh | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.04 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.04 Output | 8.7534e-05 | 8.7534e-05 | 8.7534e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.20 Other | | 0.01071 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 286114 ave 286114 max 286114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286114 Ave neighs/atom = 71.5285 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.083273685254, Press = -0.624334524863875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7890.4209 -7890.4209 -8022.8588 -8022.8588 256.21013 256.21013 124011.56 124011.56 -310.13613 -310.13613 14000 -7892.8557 -7874.2739 -8011.8534 -8011.8534 266.15687 266.15687 124032.72 124032.72 365.52269 365.52269 Loop time of 60.9768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.938 hours/ns, 16.400 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 | 60.79 | 60.79 | 60.79 | 0.0 | 99.69 Neigh | 0.033658 | 0.033658 | 0.033658 | 0.0 | 0.06 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.04 Output | 6.9621e-05 | 6.9621e-05 | 6.9621e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.20 Other | | 0.01015 | | | 0.02 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: 285064 ave 285064 max 285064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285064 Ave neighs/atom = 71.266 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.269957187, Press = 2.40033712743278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7874.2739 -7874.2739 -8011.8534 -8011.8534 266.15687 266.15687 124032.72 124032.72 365.52269 365.52269 15000 -7870.4068 -7870.4068 -8012.5812 -8012.5812 275.046 275.046 124153.73 124153.73 -130.56306 -130.56306 Loop time of 60.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.941 hours/ns, 16.397 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 | 60.813 | 60.813 | 60.813 | 0.0 | 99.71 Neigh | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.04 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 0.04 Output | 4.1969e-05 | 4.1969e-05 | 4.1969e-05 | 0.0 | 0.00 Modify | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.20 Other | | 0.01019 | | | 0.02 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: 284082 ave 284082 max 284082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284082 Ave neighs/atom = 71.0205 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.27097851128, Press = -0.243002585731149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7870.4068 -7870.4068 -8012.5812 -8012.5812 275.046 275.046 124153.73 124153.73 -130.56306 -130.56306 16000 -7873.473 -7873.473 -8014.4567 -8014.4567 272.74264 272.74264 124030.49 124030.49 200.59446 200.59446 Loop time of 60.9327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.926 hours/ns, 16.412 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 | 60.746 | 60.746 | 60.746 | 0.0 | 99.69 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 0.06 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.04 Output | 4.0156e-05 | 4.0156e-05 | 4.0156e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.20 Other | | 0.0101 | | | 0.02 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: 284008 ave 284008 max 284008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284008 Ave neighs/atom = 71.002 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.255841530312, Press = 0.571700487987944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7873.473 -7873.473 -8014.4567 -8014.4567 272.74264 272.74264 124030.49 124030.49 200.59446 200.59446 17000 -7873.4949 -7873.4949 -8016.0349 -8016.0349 275.75331 275.75331 124104.38 124104.38 -169.83099 -169.83099 Loop time of 61.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.962 hours/ns, 16.377 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 | 60.876 | 60.876 | 60.876 | 0.0 | 99.69 Neigh | 0.03362 | 0.03362 | 0.03362 | 0.0 | 0.06 Comm | 0.022173 | 0.022173 | 0.022173 | 0.0 | 0.04 Output | 3.9675e-05 | 3.9675e-05 | 3.9675e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.20 Other | | 0.01002 | | | 0.02 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: 284508 ave 284508 max 284508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284508 Ave neighs/atom = 71.127 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.236318194589, Press = -0.365013803397813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7873.4949 -7873.4949 -8016.0349 -8016.0349 275.75331 275.75331 124104.38 124104.38 -169.83099 -169.83099 18000 -7870.9531 -7870.9531 -8013.9695 -8013.9695 276.67482 276.67482 124004.09 124004.09 376.41606 376.41606 Loop time of 60.8801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.911 hours/ns, 16.426 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 | 60.693 | 60.693 | 60.693 | 0.0 | 99.69 Neigh | 0.033717 | 0.033717 | 0.033717 | 0.0 | 0.06 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.04 Output | 3.9694e-05 | 3.9694e-05 | 3.9694e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.20 Other | | 0.009983 | | | 0.02 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: 284288 ave 284288 max 284288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284288 Ave neighs/atom = 71.072 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.23173903412, Press = -0.499497833754559 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7870.9531 -7870.9531 -8013.9695 -8013.9695 276.67482 276.67482 124004.09 124004.09 376.41606 376.41606 19000 -7871.4838 -7871.4838 -8012.7059 -8012.7059 273.20369 273.20369 124200.77 124200.77 -331.91937 -331.91937 Loop time of 61.0185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 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 | 60.832 | 60.832 | 60.832 | 0.0 | 99.69 Neigh | 0.033703 | 0.033703 | 0.033703 | 0.0 | 0.06 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.04 Output | 4.1077e-05 | 4.1077e-05 | 4.1077e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.20 Other | | 0.01004 | | | 0.02 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: 283872 ave 283872 max 283872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283872 Ave neighs/atom = 70.968 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.200978463516, Press = 1.86924413921081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7871.4838 -7871.4838 -8012.7059 -8012.7059 273.20369 273.20369 124200.77 124200.77 -331.91937 -331.91937 20000 -7872.1411 -7872.1411 -8011.4478 -8011.4478 269.49818 269.49818 124215.31 124215.31 -319.76421 -319.76421 Loop time of 60.983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.940 hours/ns, 16.398 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 | 60.796 | 60.796 | 60.796 | 0.0 | 99.69 Neigh | 0.033653 | 0.033653 | 0.033653 | 0.0 | 0.06 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.04 Output | 3.9754e-05 | 3.9754e-05 | 3.9754e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.20 Other | | 0.01001 | | | 0.02 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: 283872 ave 283872 max 283872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283872 Ave neighs/atom = 70.968 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.181815366202, Press = -1.55649767088986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Pr v_P_metal 20000 -7844.7996 -7844.7996 -7999.4726 -7999.4726 299.2254 299.2254 124313 124313 220.9829 220.9829 21000 -7852.4202 -7852.4202 -8002.2663 -8002.2663 289.88741 289.88741 124277.57 124277.57 105.00779 105.00779 Loop time of 60.1581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.711 hours/ns, 16.623 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 | 59.969 | 59.969 | 59.969 | 0.0 | 99.69 Neigh | 0.033593 | 0.033593 | 0.033593 | 0.0 | 0.06 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 0.04 Output | 4.4393e-05 | 4.4393e-05 | 4.4393e-05 | 0.0 | 0.00 Modify | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 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: 281846 ave 281846 max 281846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281846 Ave neighs/atom = 70.4615 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.057640869365, Press = 1.06871090803112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7852.4202 -7852.4202 -8002.2663 -8002.2663 289.88741 289.88741 124277.57 124277.57 105.00779 105.00779 22000 -7853.4763 -7853.4763 -8001.3572 -8001.3572 286.08572 286.08572 124482.05 124482.05 -574.60677 -574.60677 Loop time of 60.3471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.763 hours/ns, 16.571 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 | 60.158 | 60.158 | 60.158 | 0.0 | 99.69 Neigh | 0.03371 | 0.03371 | 0.03371 | 0.0 | 0.06 Comm | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.04 Output | 4.2219e-05 | 4.2219e-05 | 4.2219e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 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: 282860 ave 282860 max 282860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282860 Ave neighs/atom = 70.715 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.06601603064, Press = 0.252987122138519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7853.4763 -7853.4763 -8001.3572 -8001.3572 286.08572 286.08572 124482.05 124482.05 -574.60677 -574.60677 23000 -7845.5878 -7845.5878 -7996.1399 -7996.1399 291.25325 291.25325 124520.36 124520.36 -345.296 -345.296 Loop time of 60.4974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.805 hours/ns, 16.530 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 | 60.309 | 60.309 | 60.309 | 0.0 | 99.69 Neigh | 0.0338 | 0.0338 | 0.0338 | 0.0 | 0.06 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.04 Output | 5.0735e-05 | 5.0735e-05 | 5.0735e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.20 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 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: 281986 ave 281986 max 281986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281986 Ave neighs/atom = 70.4965 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.092598608089, Press = -1.17863688298688 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7845.5878 -7845.5878 -7996.1399 -7996.1399 291.25325 291.25325 124520.36 124520.36 -345.296 -345.296 24000 -7848.4531 -7848.4531 -7999.92 -7999.92 293.023 293.023 124220.02 124220.02 495.24595 495.24595 Loop time of 60.355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.765 hours/ns, 16.569 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 | 60.166 | 60.166 | 60.166 | 0.0 | 99.69 Neigh | 0.033683 | 0.033683 | 0.033683 | 0.0 | 0.06 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.04 Output | 4.5155e-05 | 4.5155e-05 | 4.5155e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.20 Other | | 0.01038 | | | 0.02 Nlocal: 4000 av4000 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: 279892 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.638621950634, Press = -1.73150049320394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.730919 11.730919 Loop time of 59.3705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.492 hours/ns, 16.843 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 | 59.183 | 59.183 | 59.183 | 0.0 | 99.68 Neigh | 0.033522 | 0.033522 | 0.033522 | 0.0 | 0.06 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.04 Output | 4.5385e-05 | 4.5385e-05 | 4.5385e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 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: 280076 ave 280076 max 280076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280076 Ave neighs/atom = 70.019 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.570385656439, Press = -1.19956047224641 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.730919 11.730919 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 Loop time of 59.3146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.476 hours/ns, 16.859 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 | 59.116 | 59.116 | 59.116 | 0.0 | 99.67 Neigh | 0.044697 | 0.044697 | 0.044697 | 0.0 | 0.08 Comm | 0.021963 | 0.021963 | 0.021963 | 0.0 | 0.04 Output | 4.1258e-05 | 4.1258e-05 | 4.1258e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.20 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834 ave 5834 max 5834 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: 278952 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.520454466722, Press = -1.40746460267698 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90822 -562.90822 Loop time of 59.3458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.485 hours/ns, 16.850 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 | 59.147 | 59.147 | 59.147 | 0.0 | 99.66 Neigh | 0.044961 | 0.044961 | 0.044961 | 0.0 | 0.08 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.04 Output | 4.2239e-05 | 4.2239e-05 | 4.2239e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 279582 ave 279582 max 279582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279582 Ave neighs/atom = 69.8955 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442811495715, Press = -0.802438496754079 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90822 -562.90822 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20632 -492.20632 Loop time of 59.243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.456 hours/ns, 16.880 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 | 59.045 | 59.045 | 59.045 | 0.0 | 99.66 Neigh | 0.044564 | 0.044564 | 0.044564 | 0.0 | 0.08 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.04 Output | 4.3992e-05 | 4.3992e-05 | 4.3992e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.20 Other | | 0.01055 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838 ave 5838 max 5838 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: 280306 ave 280306 max 280306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280306 Ave neighs/atom = 70.0765 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442130318343, Press = -1.18665908102847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20632 -492.20632 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.5085 -376.5085 Loop time of 59.2205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.450 hours/ns, 16.886 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 | 59.021 | 59.021 | 59.021 | 0.0 | 99.66 Neigh | 0.044754 | 0.044754 | 0.044754 | 0.0 | 0.08 Comm | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.04 Output | 4.1729e-05 | 4.1729e-05 | 4.1729e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.21 Other | | 0.01054 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 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: 279850 ave 279850 max 279850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279850 Ave neighs/atom = 69.9625 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.399622582473, Press = -0.261772013285615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.5085 -376.5085 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81516 -229.81516 Loop time of 59.3441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.484 hours/ns, 16.851 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 | 59.145 | 59.145 | 59.145 | 0.0 | 99.67 Neigh | 0.044807 | 0.044807 | 0.044807 | 0.0 | 0.08 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.04 Output | 4.2279e-05 | 4.2279e-05 | 4.2279e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 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: 279786 ave 279786 max 279786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279786 Ave neighs/atom = 69.9465 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.423975022736, Press = 0.295437712879358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81516 -229.81516 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.20385 344.20385 124777.29 124777.29 110.76967 110.76967 Loop time of 59.3559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.488 hours/ns, 16.848 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 | 59.157 | 59.157 | 59.157 | 0.0 | 99.67 Neigh | 0.044789 | 0.044789 | 0.044789 | 0.0 | 0.08 Comm | 0.022178 | 0.022178 | 0.022178 | 0.0 | 0.04 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.20 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833 ave 5833 max 5833 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: 279570 ave 279570 max 279570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279570 Ave neighs/atom = 69.8925 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.477312957217, Press = 0.399083746060978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.20385 344.20385 124777.29 124777.29 110.76967 110.76967 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25862 331.25862 124766.2 124766.2 72.93419 72.93419 Loop time of 59.3545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.487 hours/ns, 16.848 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 | 59.155 | 59.155 | 59.155 | 0.0 | 99.66 Neigh | 0.044824 | 0.044824 | 0.044824 | 0.0 | 0.08 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.04 Output | 4.2329e-05 | 4.2329e-05 | 4.2329e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.21 Other | | 0.01038 | | | 0.02 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: 279698 ave 279698 max 279698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279698 Ave neighs/atom = 69.9245 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.397010789634, Press = 0.182917462071188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25862 331.25862 124766.2 124766.2 72.93419 72.93419 33000 -7804.7693 -7804.7693 -7976.4684 -7976.4684 332.1636 332.1636 124776.88 124776.88 87.467967 87.467967 Loop time of 59.3347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.482 hours/ns, 16.854 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 | 59.136 | 59.136 | 59.136 | 0.0 | 99.67 Neigh | 0.044778 | 0.044778 | 0.044778 | 0.0 | 0.08 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.04 Output | 4.1849e-05 | 4.1849e-05 | 4.1849e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.20 Other | | 0.01045 | | | 0.02 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: 279504 ave 279504 max 279504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279504 Ave neighs/atom = 69.876 Neighbor list builds = 4 Dangerous builds = 0 124756.087083021 LAMMPS calculation completed